diff --git a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out index 2ddf637884..6f769981ab 100644 --- a/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out +++ b/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.out @@ -1,6 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + argument 1 = /sequim/edo/actions-runner_2/_work/nwchem/nwchem-dev.21422143405.400.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -66,26 +66,26 @@ task dft optimize - - + + Northwest Computational Chemistry Package (NWChem) 7.3.1 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2025 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 -------------- @@ -101,21 +101,21 @@ task dft optimize Job information --------------- - hostname = mica - program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Jan 26 23:19:12 2026 + hostname = s2.emsl.pnl.gov + program = /opt/nwchem/bin/nwchem + date = Tue Jan 27 20:21:21 2026 - compiled = Mon_Jan_26_20:52:02_2026 - source = /data/edo/nwchem/nwchem_libstdcpp-error + compiled = Wed_Jan_28_02:37:22_2026 + source = /nwchem nwchem branch = 7.3.1 - nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 + nwchem revision = v7.2.0-beta1-1777-g76d99599da ga revision = 5.9.2 use scalapack = T - input = /data/edo/nwchem/nwchem_libstdcpp-error/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw + input = /sequim/edo/actions-runner_2/_work/nwchem/nwchem-dev.21422143405.400.ompi41x/QA/tests/libxc_waterdimer_bmk/libxc_waterdimer_bmk.nw prefix = w2_mbk. data base = ./w2_mbk.db status = startup - nproc = 4 + nproc = 70 time left = -1s @@ -123,27 +123,27 @@ task dft optimize Memory information ------------------ - heap = 26214396 doubles = 200.0 Mbytes - stack = 26214401 doubles = 200.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857597 doubles = 800.0 Mbytes + heap = 142643148 doubles = 1088.3 Mbytes + stack = 142643151 doubles = 1088.3 Mbytes + global = 81510371 doubles = 621.9 Mbytes (distinct from heap & stack) + total = 366796670 doubles = 2798.4 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . - 0 scratch = . - - - - + 0 scratch = /big_scratch + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "w2" by 1.889725989 (inverse scale = 0.529177249) @@ -154,19 +154,19 @@ task dft optimize auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 - cluster 2: 4 5 6 + cluster 1: 1 2 3 + cluster 2: 4 5 6 Connecting clusters 1 2 via atoms 3 4 r = 1.95 autoz: regenerating connections with new bonds - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w2" -> "" ------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -175,13 +175,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -189,27 +189,27 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95570 @@ -225,8 +225,8 @@ task dft optimize 11 Torsion 1 3 4 5 58.13300 12 Torsion 1 3 4 6 -58.13300 13 Torsion 2 1 3 4 180.00000 - - + + XYZ format geometry ------------------- 6 @@ -237,7 +237,7 @@ task dft optimize O 0.06186349 -1.39054259 0.00000000 H -0.41358740 -1.71777240 -0.76387049 H -0.41358740 -1.71777240 0.76387049 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -275,27 +275,27 @@ task dft optimize ------ auto-z ------ - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + Geometry "w1" -> " " --------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -303,34 +303,34 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95743 2 Stretch 1 3 0.95743 3 Bend 2 1 3 105.82113 - - + + XYZ format geometry ------------------- 3 @@ -338,7 +338,7 @@ task dft optimize O 0.00000000 0.00000000 0.11547716 H -0.76373356 0.00000000 -0.46190863 H 0.76373356 0.00000000 -0.46190863 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -364,6 +364,10 @@ task dft optimize + warning:::::::::::::: from_environment + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using .nwchemrc or compiled library **** WARNING Zero Coefficient **** on atom " bqO" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -387,16 +391,16 @@ task dft optimize * aug-pc-2 on all atoms - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -420,38 +424,38 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11547716 2 H 1.0000 -0.76373356 0.00000000 -0.46190863 3 H 1.0000 0.76373356 0.00000000 -0.46190863 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1897790219 @@ -459,25 +463,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 0.0000000000 -0.0000000000 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -491,6 +495,406 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -507,6 +911,26 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -521,6 +945,378 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -536,35 +1332,35 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + bqO --- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004137 + 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -572,46 +1368,46 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.47820000E+04 0.000535 - 1 S 2.21730000E+03 0.004137 + 1 S 2.21730000E+03 0.004138 1 S 5.04740000E+02 0.021245 1 S 1.42870000E+02 0.082453 1 S 4.63000000E+01 0.236710 1 S 1.63370000E+01 0.440390 1 S 5.98280000E+00 0.364650 - + 2 S 2.21730000E+03 -0.000002 2 S 5.04740000E+02 -0.000058 2 S 1.42870000E+02 -0.000795 @@ -619,34 +1415,34 @@ task dft optimize 2 S 1.63370000E+01 -0.040574 2 S 5.98280000E+00 -0.091594 2 S 1.67180000E+00 0.209400 - + 3 S 6.46620000E-01 1.000000 - + 4 S 2.16690000E-01 1.000000 - + 5 S 6.81410000E-02 1.000000 - + 6 P 6.04240000E+01 0.006895 6 P 1.39350000E+01 0.049005 6 P 4.15310000E+00 0.182550 6 P 1.41580000E+00 0.376330 - + 7 P 4.75490000E-01 1.000000 - + 8 P 1.45290000E-01 1.000000 - + 9 P 4.18710000E-02 1.000000 - + 10 D 2.20000000E+00 1.000000 - + 11 D 6.50000000E-01 1.000000 - + 12 D 1.25610000E-01 1.000000 - + 13 F 1.10000000E+00 1.000000 - + 14 F 1.67480000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -655,23 +1451,23 @@ task dft optimize 1 S 1.13500000E+01 0.018487 1 S 2.59930000E+00 0.089742 1 S 7.35130000E-01 0.281110 - + 2 S 2.31670000E-01 1.000000 - + 3 S 7.41470000E-02 1.000000 - + 4 S 2.23340000E-02 1.000000 - + 5 P 1.60000000E+00 1.000000 - + 6 P 4.50000000E-01 1.000000 - + 7 P 6.70010000E-02 1.000000 - + 8 D 1.25000000E+00 1.000000 - + 9 D 8.93340000E-02 1.000000 - + Summary of "ao basis" -> "ao basis" (spherical) @@ -698,16 +1494,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -726,14 +1522,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -746,7 +1542,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -761,7 +1557,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -772,12 +1568,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -786,68 +1582,67 @@ task dft optimize 2-e energy = 36.600358 HOMO = -0.481527 LUMO = 0.008644 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 3148657 + Max. records in memory = 3 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.87 25866780 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.30 133298484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899500271 -8.56D+01 7.42D-03 3.89D-01 0.5 - d= 0,ls=0.0,diis 2 -76.3917989687 -1.85D-03 3.20D-03 4.18D-01 0.7 - d= 0,ls=0.0,diis 3 -76.4258013167 -3.40D-02 4.27D-04 8.78D-03 0.9 - d= 0,ls=0.0,diis 4 -76.4265181887 -7.17D-04 1.19D-04 1.39D-04 1.1 - d= 0,ls=0.0,diis 5 -76.4265297403 -1.16D-05 4.13D-05 9.40D-07 1.3 - d= 0,ls=0.0,diis 6 -76.4265299389 -1.99D-07 6.57D-06 2.85D-08 1.5 - d= 0,ls=0.0,diis 7 -76.4265299448 -5.90D-09 1.19D-06 4.95D-10 1.6 - d= 0,ls=0.0,diis 8 -76.4265299449 -1.37D-10 9.65D-08 5.92D-12 1.8 + d= 0,ls=0.0,diis 1 -76.3899500270 -8.56D+01 7.42D-03 3.89D-01 1.6 + d= 0,ls=0.0,diis 2 -76.3917989674 -1.85D-03 3.20D-03 4.18D-01 1.7 + d= 0,ls=0.0,diis 3 -76.4258013166 -3.40D-02 4.27D-04 8.78D-03 1.8 + d= 0,ls=0.0,diis 4 -76.4265181886 -7.17D-04 1.19D-04 1.39D-04 1.9 + d= 0,ls=0.0,diis 5 -76.4265297402 -1.16D-05 4.13D-05 9.40D-07 2.0 + d= 0,ls=0.0,diis 6 -76.4265299388 -1.99D-07 6.57D-06 2.85D-08 2.2 + d= 0,ls=0.0,diis 7 -76.4265299447 -5.90D-09 1.19D-06 4.95D-10 2.3 + d= 0,ls=0.0,diis 8 -76.4265299448 -1.37D-10 9.65D-08 5.92D-12 2.4 - Total DFT energy = -76.426529944902 - One electron energy = -123.077294876069 - Coulomb energy = 46.756046929765 - Exchange-Corr. energy = -9.295061020477 + Total DFT energy = -76.426529944811 + One electron energy = -123.077294875819 + Coulomb energy = 46.756046929583 + Exchange-Corr. energy = -9.295061020453 Nuclear repulsion energy = 9.189779021879 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012933 + + Total iterative time = 1.0s - Total iterative time = 1.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -906,7 +1701,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -925,14 +2512,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -945,7 +2532,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -960,7 +2547,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -969,12 +2556,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -989,19 +2576,19 @@ task dft optimize 1 O 0.000000 0.000000 0.218220 0.000000 0.000000 0.000245 2 H -1.443247 0.000000 -0.872881 -0.001243 0.000000 -0.000122 3 H 1.443247 0.000000 -0.872881 0.001243 0.000000 -0.000122 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.50 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.50 | + | WALL | 0.00 | 0.05 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -76.42652994 0.0D+00 0.00107 0.00094 0.00000 0.00000 2.7 +@ 0 -76.42652994 0.0D+00 0.00107 0.00094 0.00000 0.00000 2.8 @@ -1010,38 +2597,22 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95743 0.00107 2 Stretch 1 3 0.95743 0.00107 3 Bend 2 1 3 105.82113 0.00062 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1067,11 +2638,819 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -1088,14 +3467,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1114,14 +3493,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1134,7 +3513,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1149,7 +3528,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1165,64 +3544,63 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 2.7 - Time prior to 1st pass: 2.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 2.9 + Time prior to 1st pass: 2.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 3148657 + Max. records in memory = 3 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.87 25866780 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.30 133298484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265312862 -8.56D+01 6.91D-05 4.07D-05 2.9 - d= 0,ls=0.0,diis 2 -76.4265341778 -2.89D-06 2.56D-05 4.87D-06 3.1 + d= 0,ls=0.0,diis 1 -76.4265312862 -8.56D+01 6.91D-05 4.07D-05 3.0 + d= 0,ls=0.0,diis 2 -76.4265341778 -2.89D-06 2.56D-05 4.87D-06 3.2 d= 0,ls=0.0,diis 3 -76.4265342486 -7.09D-08 8.07D-06 4.05D-06 3.3 - d= 0,ls=0.0,diis 4 -76.4265345745 -3.26D-07 2.10D-06 8.25D-09 3.5 - d= 0,ls=0.0,diis 5 -76.4265345754 -8.98D-10 6.18D-07 2.66D-10 3.7 + d= 0,ls=0.0,diis 4 -76.4265345745 -3.26D-07 2.10D-06 8.25D-09 3.4 + d= 0,ls=0.0,diis 5 -76.4265345754 -8.98D-10 6.18D-07 2.66D-10 3.5 Total DFT energy = -76.426534575396 - One electron energy = -123.104384962560 - Coulomb energy = 46.768878131163 - Exchange-Corr. energy = -9.296673538206 - Nuclear repulsion energy = 9.205645794206 + One electron energy = -123.104384962843 + Coulomb energy = 46.768878131230 + Exchange-Corr. energy = -9.296673538215 + Nuclear repulsion energy = 9.205645794432 - Numeric. integr. density = 10.000000012489 + Numeric. integr. density = 10.000000012516 + + Total iterative time = 0.6s - Total iterative time = 1.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -1230,65 +3608,65 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.143157719819 0.000000000000 0.000000000000 - 0.000000000000 6.306627233847 0.000000000000 - 0.000000000000 0.000000000000 4.163469514028 + 2.143157719438 0.000000000000 0.000000000000 + 0.000000000000 6.306627233554 0.000000000000 + 0.000000000000 0.000000000000 4.163469514116 Line search: step= 1.00 grad=-1.4D-05 hess= 9.6D-06 energy= -76.426535 mode=accept new step= 1.00 predicted energy= -76.426535 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11656647 2 H 1.0000 -0.76053866 0.00000000 -0.46245328 3 H 1.0000 0.76053866 0.00000000 -0.46245328 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.2056457942 + + Effective nuclear repulsion energy (a.u.) 9.2056457944 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0144094509 - + 0.0000000000 0.0000000000 0.0144094505 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1296,6 +3674,13 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1305,7 +3690,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1323,7 +3708,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1334,6 +3719,791 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -1351,12 +4521,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged @@ -1369,12 +4539,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -1402,7 +4584,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -1410,7 +4592,787 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -1429,14 +5391,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1449,7 +5411,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1464,7 +5426,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1473,12 +5435,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1493,19 +5455,19 @@ task dft optimize 1 O 0.000000 0.000000 0.220279 0.000000 0.000000 -0.000898 2 H -1.437210 0.000000 -0.873910 0.000644 0.000000 0.000449 3 H 1.437210 0.000000 -0.873910 -0.000644 0.000000 0.000449 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.50 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.50 | + | WALL | 0.00 | 0.05 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -76.42653458 -4.6D-06 0.00078 0.00064 0.00297 0.00604 4.5 +@ 1 -76.42653458 -4.6D-06 0.00078 0.00064 0.00297 0.00604 3.9 @@ -1514,21 +5476,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95587 -0.00078 2 Stretch 1 3 0.95587 -0.00078 3 Bend 2 1 3 105.43390 -0.00003 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1578,6 +5540,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -1591,14 +6345,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1617,14 +6371,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1637,7 +6391,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1652,7 +6406,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1668,64 +6422,63 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 4.5 - Time prior to 1st pass: 4.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 3148657 + Max. records in memory = 3 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.87 25866780 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.30 133298484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265352761 -8.56D+01 1.61D-05 4.88D-06 4.7 - d= 0,ls=0.0,diis 2 -76.4265356001 -3.24D-07 8.11D-06 8.70D-07 4.9 - d= 0,ls=0.0,diis 3 -76.4265356279 -2.78D-08 3.14D-06 5.17D-07 5.1 - d= 0,ls=0.0,diis 4 -76.4265356699 -4.20D-08 7.60D-07 2.92D-09 5.3 - d= 0,ls=0.0,diis 5 -76.4265356703 -3.20D-10 3.46D-07 6.72D-11 5.5 + d= 0,ls=0.0,diis 1 -76.4265352761 -8.56D+01 1.61D-05 4.88D-06 4.2 + d= 0,ls=0.0,diis 2 -76.4265356001 -3.24D-07 8.11D-06 8.70D-07 4.3 + d= 0,ls=0.0,diis 3 -76.4265356279 -2.78D-08 3.14D-06 5.17D-07 4.4 + d= 0,ls=0.0,diis 4 -76.4265356699 -4.20D-08 7.60D-07 2.92D-09 4.6 + d= 0,ls=0.0,diis 5 -76.4265356703 -3.20D-10 3.46D-07 6.72D-11 4.7 - Total DFT energy = -76.426535670262 - One electron energy = -123.091697327955 - Coulomb energy = 46.762623268738 - Exchange-Corr. energy = -9.295919626571 - Nuclear repulsion energy = 9.198458015526 + Total DFT energy = -76.426535670265 + One electron energy = -123.091697328013 + Coulomb energy = 46.762623268674 + Exchange-Corr. energy = -9.295919626570 + Nuclear repulsion energy = 9.198458015643 - Numeric. integr. density = 10.000000012431 + Numeric. integr. density = 10.000000012459 + + Total iterative time = 0.6s - Total iterative time = 1.0s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -1733,64 +6486,64 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.147022231370 0.000000000000 0.000000000000 - 0.000000000000 6.316456274144 0.000000000000 - 0.000000000000 0.000000000000 4.169434042774 + 2.147022231171 0.000000000000 0.000000000000 + 0.000000000000 6.316456273992 0.000000000000 + 0.000000000000 0.000000000000 4.169434042820 Line search: step= 1.00 grad=-2.2D-06 hess= 1.1D-06 energy= -76.426536 mode=accept new step= 1.00 predicted energy= -76.426536 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11691434 2 H 1.0000 -0.76108324 0.00000000 -0.46262722 3 H 1.0000 0.76108324 0.00000000 -0.46262722 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1984580155 + + Effective nuclear repulsion energy (a.u.) 9.1984580156 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0190111035 - + 0.0000000000 0.0000000000 0.0190111033 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -1840,6 +6593,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -1853,16 +7398,16 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535670262 + Total DFT energy = -76.426535670265 **** WARNING Zero Coefficient **** on atom " O" @@ -1912,7 +7457,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -1931,14 +8268,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -1951,7 +8288,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1966,7 +8303,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -1975,12 +8312,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1995,19 +8332,19 @@ task dft optimize 1 O 0.000000 0.000000 0.220936 0.000000 0.000000 0.000011 2 H -1.438239 0.000000 -0.874239 -0.000004 0.000000 -0.000005 3 H 1.438239 0.000000 -0.874239 0.000004 0.000000 -0.000005 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.50 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.50 | + | WALL | 0.00 | 0.05 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -76.42653567 -1.1D-06 0.00001 0.00001 0.00055 0.00103 6.4 +@ 2 -76.42653567 -1.1D-06 0.00001 0.00001 0.00055 0.00103 5.1 ok ok @@ -2016,21 +8353,21 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95662 0.00001 2 Stretch 1 3 0.95662 0.00001 3 Bend 2 1 3 105.42368 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2080,6 +8417,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -2093,14 +9222,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2119,14 +9248,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2139,7 +9268,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2154,7 +9283,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2170,61 +9299,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 - - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 28 Max. recs in file = 3148657 + Max. records in memory = 3 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.87 25866780 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.30 133298748 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265356703 -8.56D+01 2.36D-07 7.04D-10 6.6 - d= 0,ls=0.0,diis 2 -76.4265356704 -6.05D-11 7.17D-08 6.79D-11 6.8 + d= 0,ls=0.0,diis 1 -76.4265356703 -8.56D+01 2.36D-07 7.04D-10 5.4 + d= 0,ls=0.0,diis 2 -76.4265356704 -5.32D-11 7.17D-08 6.79D-11 5.5 - Total DFT energy = -76.426535670401 - One electron energy = -123.091829230055 - Coulomb energy = 46.762701318370 - Exchange-Corr. energy = -9.295929050946 - Nuclear repulsion energy = 9.198521292230 + Total DFT energy = -76.426535670378 + One electron energy = -123.091829230034 + Coulomb energy = 46.762701318282 + Exchange-Corr. energy = -9.295929050939 + Nuclear repulsion energy = 9.198521292313 - Numeric. integr. density = 10.000000012433 + Numeric. integr. density = 10.000000012460 + + Total iterative time = 0.2s - Total iterative time = 0.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 - + center of mass -------------- @@ -2232,64 +9360,64 @@ task dft optimize moments of inertia (a.u.) ------------------ - 2.146917062802 0.000000000000 0.000000000000 - 0.000000000000 6.316373927579 0.000000000000 - 0.000000000000 0.000000000000 4.169456864777 + 2.146917062566 0.000000000000 0.000000000000 + 0.000000000000 6.316373927476 0.000000000000 + 0.000000000000 0.000000000000 4.169456864910 Line search: - step= 1.00 grad=-2.6D-10 hess= 1.2D-10 energy= -76.426536 mode=accept + step= 1.00 grad=-2.6D-10 hess= 1.5D-10 energy= -76.426536 mode=accept new step= 1.00 predicted energy= -76.426536 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11690487 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 3 H 1.0000 0.76108532 0.00000000 -0.46262249 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1985212922 + + Effective nuclear repulsion energy (a.u.) 9.1985212923 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0188859293 - + 0.0000000000 0.0000000000 0.0188859290 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2339,6 +9467,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -2352,16 +10272,29 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a1 35 a2 12 b1 27 b2 18 - + The DFT is already converged - Total DFT energy = -76.426535670401 + Total DFT energy = -76.426535670378 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -2411,7 +10344,786 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -2430,14 +11142,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2450,7 +11162,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 200 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2465,7 +11177,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2474,12 +11186,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2494,19 +11206,19 @@ task dft optimize 1 O 0.000000 0.000000 0.220918 0.000000 0.000000 0.000000 2 H -1.438243 0.000000 -0.874230 -0.000000 0.000000 -0.000000 3 H 1.438243 0.000000 -0.874230 0.000000 0.000000 -0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.50 | + | CPU | 0.00 | 0.05 | ---------------------------------------- - | WALL | 0.00 | 0.50 | + | WALL | 0.00 | 0.05 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653567 -1.4D-10 0.00000 0.00000 0.00001 0.00002 7.6 +@ 3 -76.42653567 -1.1D-10 0.00000 0.00000 0.00001 0.00002 5.9 ok ok ok ok @@ -2515,13 +11227,13 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 3 Bend 2 1 3 105.42518 0.00000 - + ---------------------- Optimization converged @@ -2530,7 +11242,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -76.42653567 -1.4D-10 0.00000 0.00000 0.00001 0.00002 7.6 +@ 3 -76.42653567 -1.1D-10 0.00000 0.00000 0.00001 0.00002 5.9 ok ok ok ok @@ -2539,70 +11251,70 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 0.00000 2 Stretch 1 3 0.95661 0.00000 3 Bend 2 1 3 105.42518 0.00000 - - - + + + Geometry "geometry" -> "w1" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.11690487 2 H 1.0000 -0.76108532 0.00000000 -0.46262249 3 H 1.0000 0.76108532 0.00000000 -0.46262249 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 9.1985212922 + + Effective nuclear repulsion energy (a.u.) 9.1985212923 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0188859293 - + 0.0000000000 0.0000000000 0.0188859290 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95661 -0.00082 2 Stretch 1 3 0.95661 -0.00082 3 Bend 2 1 3 105.42518 -0.39595 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2629,23 +11341,23 @@ task dft optimize - Task times cpu: 7.4s wall: 7.4s - - + Task times cpu: 4.8s wall: 4.8s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -2669,28 +11381,28 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.06767839 1.51331175 0.00000000 @@ -2699,13 +11411,13 @@ task dft optimize 4 O 8.0000 0.06186349 -1.39054259 0.00000000 5 H 1.0000 -0.41358740 -1.71777240 -0.76387049 6 H 1.0000 -0.41358740 -1.71777240 0.76387049 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 36.6753185594 @@ -2713,25 +11425,25 @@ task dft optimize ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - + 0.0000000000 -0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -2781,6 +11493,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -2794,12 +12298,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2818,14 +12322,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -2838,7 +12342,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2853,7 +12357,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -2870,23 +12374,22 @@ task dft optimize nmo= 184 nmo_file= 92 basis="ao basis" basis_file="ao basis" - Either an incorrect movecs file was - specified, or linear dependence has changed, + Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : - + Load of old vectors failed. Forcing atomic density guess - - + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -151.56308206 - + Non-variational initial energy ------------------------------ @@ -2895,74 +12398,69 @@ task dft optimize 2-e energy = 91.457851 HOMO = -0.480730 LUMO = 0.000794 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a' 20 a" - - Time after variat. SCF: 7.9 - Time prior to 1st pass: 7.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 - Grid integrated density: 19.999998630960 - Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.7944426588 -1.89D+02 1.03D-02 7.19D-01 9.8 - Grid integrated density: 19.999998500962 - Requested integration accuracy: 0.10E-07 - d= 0,ls=0.0,diis 2 -152.8030341304 -8.59D-03 4.76D-03 6.95D-01 11.7 - d= 0,ls=0.0,diis 3 -152.8586451948 -5.56D-02 4.42D-04 1.77D-02 13.9 - d= 0,ls=0.0,diis 4 -152.8600863295 -1.44D-03 1.57D-04 3.02D-04 16.1 - d= 0,ls=0.0,diis 5 -152.8601070536 -2.07D-05 5.14D-05 5.02D-05 18.3 + d= 0,ls=0.0,diis 1 -152.7944432076 -1.89D+02 1.03D-02 7.19D-01 6.6 + d= 0,ls=0.0,diis 2 -152.8030347064 -8.59D-03 4.76D-03 6.95D-01 6.9 + d= 0,ls=0.0,diis 3 -152.8586451745 -5.56D-02 4.42D-04 1.77D-02 7.3 + d= 0,ls=0.0,diis 4 -152.8600863288 -1.44D-03 1.56D-04 3.02D-04 7.6 + d= 0,ls=0.0,diis 5 -152.8601070536 -2.07D-05 5.14D-05 5.02D-05 8.0 Resetting Diis - d= 0,ls=0.0,diis 6 -152.8601110521 -4.00D-06 2.95D-05 3.87D-06 20.5 - d= 0,ls=0.0,diis 7 -152.8601114349 -3.83D-07 5.37D-06 3.06D-08 22.7 - d= 0,ls=0.0,diis 8 -152.8601114388 -3.94D-09 8.18D-07 1.91D-08 24.9 - d= 0,ls=0.0,diis 9 -152.8601114404 -1.61D-09 8.95D-07 1.95D-09 27.1 - d= 0,ls=0.0,diis 10 -152.8601114407 -2.43D-10 2.64D-07 8.93D-11 29.3 + d= 0,ls=0.0,diis 6 -152.8601110520 -4.00D-06 2.95D-05 3.87D-06 8.3 + d= 0,ls=0.0,diis 7 -152.8601114348 -3.83D-07 5.37D-06 3.07D-08 8.7 + d= 0,ls=0.0,diis 8 -152.8601114388 -3.94D-09 8.18D-07 1.91D-08 9.0 + d= 0,ls=0.0,diis 9 -152.8601114404 -1.61D-09 8.95D-07 1.95D-09 9.4 + d= 0,ls=0.0,diis 10 -152.8601114406 -2.43D-10 2.65D-07 8.93D-11 9.8 - Total DFT energy = -152.860111440688 - One electron energy = -282.766450577615 - Coulomb energy = 111.831076782981 - Exchange-Corr. energy = -18.600056205476 + Total DFT energy = -152.860111440646 + One electron energy = -282.766450579224 + Coulomb energy = 111.831076784764 + Exchange-Corr. energy = -18.600056205607 Nuclear repulsion energy = 36.675318559422 - Numeric. integr. density = 19.999999998880 + Numeric. integr. density = 19.999999998879 + + Total iterative time = 3.5s - Total iterative time = 21.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -2970,7 +12468,7 @@ task dft optimize moments of inertia (a.u.) ------------------ - 280.650254557647 0.000000000000 0.000000000000 + 280.650254557648 0.000000000000 0.000000000000 0.000000000000 8.278094548182 0.000000000000 0.000000000000 0.000000000000 280.528291675671 @@ -3021,7 +12519,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -3040,14 +13330,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3060,7 +13350,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3075,7 +13365,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3084,12 +13374,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -3107,19 +13397,19 @@ task dft optimize 4 O 0.116905 -2.627744 0.000000 -0.000067 0.000114 0.000000 5 H -0.781567 -3.246119 -1.443506 0.000030 0.000039 -0.000020 6 H -0.781567 -3.246119 1.443506 0.000030 0.000039 0.000020 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.70 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.70 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.86011144 0.0D+00 0.00019 0.00006 0.00000 0.00000 38.5 +@ 0 -152.86011144 0.0D+00 0.00019 0.00006 0.00000 0.00000 11.4 @@ -3128,7 +13418,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95570 -0.00001 @@ -3143,16 +13433,16 @@ task dft optimize 10 Bend 5 4 6 105.85098 0.00003 11 Torsion 1 3 4 5 58.13300 0.00001 12 Torsion 1 3 4 6 -58.13300 -0.00001 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3202,6 +13492,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -3215,12 +14297,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3239,14 +14321,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3259,7 +14341,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3274,7 +14356,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3290,63 +14372,62 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 38.5 - Time prior to 1st pass: 38.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 11.5 + Time prior to 1st pass: 11.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601119257 -1.90D+02 1.80D-05 1.59D-06 40.7 - d= 0,ls=0.0,diis 2 -152.8601121026 -1.77D-07 4.26D-06 2.57D-07 42.9 - d= 0,ls=0.0,diis 3 -152.8601121077 -5.08D-09 1.34D-06 2.16D-07 45.0 - d= 0,ls=0.0,diis 4 -152.8601121255 -1.78D-08 4.06D-07 2.00D-10 47.2 - d= 0,ls=0.0,diis 5 -152.8601121255 -4.23D-11 4.96D-08 4.79D-11 49.3 + d= 0,ls=0.0,diis 1 -152.8601119257 -1.90D+02 1.80D-05 1.59D-06 11.9 + d= 0,ls=0.0,diis 2 -152.8601121026 -1.77D-07 4.26D-06 2.57D-07 12.3 + d= 0,ls=0.0,diis 3 -152.8601121076 -5.08D-09 1.34D-06 2.16D-07 12.6 + d= 0,ls=0.0,diis 4 -152.8601121255 -1.78D-08 4.06D-07 2.00D-10 13.0 + d= 0,ls=0.0,diis 5 -152.8601121255 -4.42D-11 4.96D-08 4.79D-11 13.3 - Total DFT energy = -152.860112125537 - One electron energy = -282.741840310363 - Coulomb energy = 111.818649386539 - Exchange-Corr. energy = -18.599985962239 - Nuclear repulsion energy = 36.663064760526 + Total DFT energy = -152.860112125511 + One electron energy = -282.741840310442 + Coulomb energy = 111.818649386453 + Exchange-Corr. energy = -18.599985962244 + Nuclear repulsion energy = 36.663064760722 - Numeric. integr. density = 19.999999998834 + Numeric. integr. density = 19.999999998833 + + Total iterative time = 1.8s - Total iterative time = 10.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -3354,68 +14435,69 @@ task dft optimize moments of inertia (a.u.) ------------------ - 281.006156235836 -0.016436421494 0.000000000000 - -0.016436421494 8.278403968175 0.000000000000 - 0.000000000000 0.000000000000 280.886700002157 + 281.006156245846 -0.016436420734 0.000000000000 + -0.016436420734 8.278403967364 0.000000000000 + 0.000000000000 0.000000000000 280.886700013184 Line search: step= 1.00 grad=-8.0D-07 hess= 1.1D-07 energy= -152.860112 mode=downhill new step= 3.50 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06731851 1.51729839 0.00000000 - 2 H 1.0000 0.80963946 1.89734933 0.00000000 - 3 H 1.0000 0.06470359 0.56198654 0.00000000 - 4 O 8.0000 0.06158604 -1.39326662 0.00000000 - 5 H 1.0000 -0.41395315 -1.72137588 -0.76352048 - 6 H 1.0000 -0.41395315 -1.72137588 0.76352048 - + 1 O 8.0000 -0.06731846 1.51729895 0.00000000 + 2 H 1.0000 0.80963965 1.89734960 0.00000000 + 3 H 1.0000 0.06470349 0.56198711 0.00000000 + 4 O 8.0000 0.06158600 -1.39326701 0.00000000 + 5 H 1.0000 -0.41395320 -1.72137639 -0.76352043 + 6 H 1.0000 -0.41395320 -1.72137639 0.76352043 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6324906059 + + Effective nuclear repulsion energy (a.u.) 36.6324845773 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0010902347 0.0167018426 0.0000000000 - + 0.0010903929 0.0167041893 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3423,6 +14505,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3459,6 +14559,779 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -3478,12 +15351,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3502,14 +15375,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3522,7 +15395,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3537,7 +15410,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3553,73 +15426,72 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 49.4 - Time prior to 1st pass: 49.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 13.5 + Time prior to 1st pass: 13.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148647 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601116189 -1.89D+02 4.49D-05 9.91D-06 51.6 - d= 0,ls=0.0,diis 2 -152.8601127227 -1.10D-06 1.06D-05 1.57D-06 53.7 - d= 0,ls=0.0,diis 3 -152.8601127530 -3.03D-08 3.32D-06 1.34D-06 55.9 - d= 0,ls=0.0,diis 4 -152.8601128634 -1.10D-07 1.01D-06 1.26D-09 58.0 - d= 0,ls=0.0,diis 5 -152.8601128637 -2.79D-10 1.24D-07 2.98D-10 60.2 + d= 0,ls=0.0,diis 1 -152.8601116183 -1.89D+02 4.49D-05 9.91D-06 13.9 + d= 0,ls=0.0,diis 2 -152.8601127225 -1.10D-06 1.06D-05 1.57D-06 14.3 + d= 0,ls=0.0,diis 3 -152.8601127529 -3.03D-08 3.32D-06 1.34D-06 14.6 + d= 0,ls=0.0,diis 4 -152.8601128634 -1.10D-07 1.01D-06 1.26D-09 15.0 + d= 0,ls=0.0,diis 5 -152.8601128636 -2.79D-10 1.24D-07 2.99D-10 15.4 - Total DFT energy = -152.860112863722 - One electron energy = -282.680447336704 - Coulomb energy = 111.787657421747 - Exchange-Corr. energy = -18.599813554713 - Nuclear repulsion energy = 36.632490605948 + Total DFT energy = -152.860112863633 + One electron energy = -282.680435233489 + Coulomb energy = 111.787651314093 + Exchange-Corr. energy = -18.599813521504 + Nuclear repulsion energy = 36.632484577267 - Numeric. integr. density = 19.999999998740 + Numeric. integr. density = 19.999999998739 + + Total iterative time = 1.8s - Total iterative time = 10.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00235502 y = 0.05208209 z = 0.00000000 + x = -0.00235501 y = 0.05208223 z = 0.00000000 moments of inertia (a.u.) ------------------ - 281.897380855120 -0.057677278044 0.000000000000 - -0.057677278044 8.279180565466 0.000000000000 - 0.000000000000 0.000000000000 281.784200043347 + 281.897557099272 -0.057685440869 0.000000000000 + -0.057685440869 8.279180716431 0.000000000000 + 0.000000000000 0.000000000000 281.784377531595 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3668,7 +15540,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -3687,14 +16351,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3707,7 +16371,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3722,7 +16386,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3731,12 +16395,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -3748,25 +16412,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.127214 2.867278 0.000000 -0.000106 -0.000022 0.000000 - 2 H 1.529997 3.585470 0.000000 0.000036 -0.000044 0.000000 - 3 H 0.122272 1.062001 0.000000 0.000080 0.000040 0.000000 - 4 O 0.116381 -2.632892 0.000000 0.000113 0.000089 0.000000 - 5 H -0.782258 -3.252929 -1.442845 -0.000062 -0.000032 0.000015 - 6 H -0.782258 -3.252929 1.442845 -0.000062 -0.000032 -0.000015 - + 1 O -0.127213 2.867279 0.000000 -0.000106 -0.000022 0.000000 + 2 H 1.529997 3.585471 0.000000 0.000036 -0.000044 0.000000 + 3 H 0.122272 1.062002 0.000000 0.000080 0.000040 0.000000 + 4 O 0.116381 -2.632893 0.000000 0.000113 0.000089 0.000000 + 5 H -0.782258 -3.252930 -1.442844 -0.000062 -0.000032 0.000015 + 6 H -0.782258 -3.252930 1.442844 -0.000062 -0.000032 -0.000015 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.86011286 -1.4D-06 0.00006 0.00003 0.00379 0.00765 69.4 +@ 1 -152.86011286 -1.4D-06 0.00006 0.00003 0.00379 0.00765 17.0 @@ -3775,7 +16439,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95577 0.00001 @@ -3783,31 +16447,23 @@ task dft optimize 3 Stretch 3 4 1.95526 -0.00003 4 Stretch 4 5 0.95747 0.00003 5 Stretch 4 6 0.95747 0.00003 - 6 Bend 1 3 4 172.04033 -0.00003 - 7 Bend 2 1 3 105.56235 -0.00005 - 8 Bend 3 4 5 110.08864 0.00000 - 9 Bend 3 4 6 110.08864 0.00000 - 10 Bend 5 4 6 105.77114 -0.00004 + 6 Bend 1 3 4 172.04034 -0.00003 + 7 Bend 2 1 3 105.56233 -0.00005 + 8 Bend 3 4 5 110.08865 0.00000 + 9 Bend 3 4 6 110.08865 0.00000 + 10 Bend 5 4 6 105.77112 -0.00004 11 Torsion 1 3 4 5 58.11267 -0.00002 12 Torsion 1 3 4 6 -58.11267 0.00002 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -3844,7 +16500,807 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -3862,12 +17318,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3886,14 +17342,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -3906,7 +17362,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3921,7 +17377,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -3937,61 +17393,60 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 69.5 - Time prior to 1st pass: 69.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 17.1 + Time prior to 1st pass: 17.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129108 -1.89D+02 9.91D-06 6.92D-07 71.7 - d= 0,ls=0.0,diis 2 -152.8601129826 -7.18D-08 2.06D-06 2.25D-08 73.8 - d= 0,ls=0.0,diis 3 -152.8601129829 -3.48D-10 5.20D-07 2.65D-08 76.0 + d= 0,ls=0.0,diis 1 -152.8601129109 -1.89D+02 9.91D-06 6.92D-07 17.5 + d= 0,ls=0.0,diis 2 -152.8601129826 -7.17D-08 2.06D-06 2.24D-08 17.9 + d= 0,ls=0.0,diis 3 -152.8601129829 -3.50D-10 5.19D-07 2.64D-08 18.3 - Total DFT energy = -152.860112982943 - One electron energy = -282.667942956565 - Coulomb energy = 111.781338667519 - Exchange-Corr. energy = -18.599763807056 - Nuclear repulsion energy = 36.626255113159 + Total DFT energy = -152.860112982944 + One electron energy = -282.667942400361 + Coulomb energy = 111.781338532601 + Exchange-Corr. energy = -18.599763838246 + Nuclear repulsion energy = 36.626254723063 - Numeric. integr. density = 19.999999998705 + Numeric. integr. density = 19.999999998703 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- @@ -3999,67 +17454,67 @@ task dft optimize moments of inertia (a.u.) ------------------ - 282.085427186534 -0.098009257844 0.000000000000 - -0.098009257844 8.277667390883 0.000000000000 - 0.000000000000 0.000000000000 281.968349549216 + 282.085438587556 -0.098010080339 0.000000000000 + -0.098010080339 8.277667389172 0.000000000000 + 0.000000000000 0.000000000000 281.968360972371 Line search: step= 1.00 grad=-1.8D-07 hess= 6.5D-08 energy= -152.860113 mode=downhill new step= 1.42 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06701314 1.51808357 0.00000000 - 2 H 1.0000 0.80993910 1.89808880 0.00000000 - 3 H 1.0000 0.06436331 0.56258711 0.00000000 - 4 O 8.0000 0.06119940 -1.39388691 0.00000000 - 5 H 1.0000 -0.41389219 -1.72212835 -0.76367456 - 6 H 1.0000 -0.41389219 -1.72212835 0.76367456 - + 1 O 8.0000 -0.06701267 1.51808463 0.00000000 + 2 H 1.0000 0.80993951 1.89808989 0.00000000 + 3 H 1.0000 0.06436280 0.56258787 0.00000000 + 4 O 8.0000 0.06119879 -1.39388777 0.00000000 + 5 H 1.0000 -0.41389208 -1.72212938 -0.76367482 + 6 H 1.0000 -0.41389208 -1.72212938 0.76367482 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6236298437 + + Effective nuclear repulsion energy (a.u.) 36.6236177602 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000152231 0.0188832002 0.0000000000 - + 0.0000134574 0.0188858188 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4109,6 +17564,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -4122,12 +18369,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4146,14 +18393,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4166,7 +18413,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4181,7 +18428,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -4197,71 +18444,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 76.1 - Time prior to 1st pass: 76.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 18.5 + Time prior to 1st pass: 18.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148647 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129845 -1.89D+02 4.24D-06 1.24D-07 78.3 - d= 0,ls=0.0,diis 2 -152.8601129977 -1.33D-08 8.73D-07 2.73D-09 80.4 - d= 0,ls=0.0,diis 3 -152.8601129979 -1.73D-10 1.68D-07 2.27D-09 82.6 + d= 0,ls=0.0,diis 1 -152.8601129843 -1.89D+02 4.26D-06 1.25D-07 18.9 + d= 0,ls=0.0,diis 2 -152.8601129977 -1.34D-08 8.77D-07 2.76D-09 19.2 + d= 0,ls=0.0,diis 3 -152.8601129979 -1.76D-10 1.69D-07 2.29D-09 19.6 - Total DFT energy = -152.860112997919 - One electron energy = -282.662809993869 - Coulomb energy = 111.778830143027 - Exchange-Corr. energy = -18.599762990733 - Nuclear repulsion energy = 36.623629843655 + Total DFT energy = -152.860112997913 + One electron energy = -282.662786053192 + Coulomb energy = 111.778818224139 + Exchange-Corr. energy = -18.599762929062 + Nuclear repulsion energy = 36.623617760201 - Numeric. integr. density = 19.999999998708 + Numeric. integr. density = 19.999999998705 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00241892 y = 0.05221175 z = 0.00000000 + x = -0.00241902 y = 0.05221190 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.164652396827 -0.115008899892 0.000000000000 - -0.115008899892 8.277033796808 0.000000000000 - 0.000000000000 0.000000000000 282.045937461454 + 282.165018915379 -0.115097802520 0.000000000000 + -0.115097802520 8.277030336547 0.000000000000 + 0.000000000000 0.000000000000 282.046294707851 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4310,7 +18556,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -4329,14 +19367,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4349,7 +19387,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4364,7 +19402,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -4373,12 +19411,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -4390,25 +19428,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126636 2.868762 0.000000 -0.000030 0.000071 0.000000 - 2 H 1.530563 3.586868 0.000000 0.000005 0.000009 0.000000 - 3 H 0.121629 1.063135 0.000000 0.000032 -0.000072 0.000000 - 4 O 0.115650 -2.634064 0.000000 0.000006 -0.000021 0.000000 - 5 H -0.782143 -3.254351 -1.443136 -0.000007 0.000006 0.000009 - 6 H -0.782143 -3.254351 1.443136 -0.000007 0.000006 -0.000009 - + 1 O -0.126636 2.868764 0.000000 -0.000030 0.000071 0.000000 + 2 H 1.530564 3.586870 0.000000 0.000005 0.000009 0.000000 + 3 H 0.121628 1.063137 0.000000 0.000032 -0.000072 0.000000 + 4 O 0.115649 -2.634066 0.000000 0.000005 -0.000021 0.000000 + 5 H -0.782143 -3.254353 -1.443136 -0.000007 0.000006 0.000009 + 6 H -0.782143 -3.254353 1.443136 -0.000007 0.000006 -0.000009 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.00 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.86011300 -1.3D-07 0.00008 0.00002 0.00084 0.00148 91.8 +@ 2 -152.86011300 -1.3D-07 0.00008 0.00002 0.00084 0.00148 21.1 @@ -4417,7 +19455,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95575 0.00001 @@ -4425,23 +19463,23 @@ task dft optimize 3 Stretch 3 4 1.95648 0.00001 4 Stretch 4 5 0.95742 -0.00001 5 Stretch 4 6 0.95742 -0.00001 - 6 Bend 1 3 4 172.07852 -0.00002 - 7 Bend 2 1 3 105.59946 0.00001 - 8 Bend 3 4 5 110.09889 -0.00001 - 9 Bend 3 4 6 110.09889 -0.00001 - 10 Bend 5 4 6 105.81025 -0.00000 - 11 Torsion 1 3 4 5 58.14249 -0.00001 - 12 Torsion 1 3 4 6 -58.14249 0.00001 + 6 Bend 1 3 4 172.07858 -0.00002 + 7 Bend 2 1 3 105.59953 0.00001 + 8 Bend 3 4 5 110.09891 -0.00001 + 9 Bend 3 4 6 110.09891 -0.00001 + 10 Bend 5 4 6 105.81032 -0.00000 + 11 Torsion 1 3 4 5 58.14254 -0.00001 + 12 Torsion 1 3 4 6 -58.14254 0.00001 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4491,6 +19529,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -4504,12 +20334,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4528,14 +20358,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4548,7 +20378,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4563,7 +20393,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -4579,129 +20409,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 91.8 - Time prior to 1st pass: 91.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 21.3 + Time prior to 1st pass: 21.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129768 -1.89D+02 4.95D-06 4.20D-07 94.1 - d= 0,ls=0.0,diis 2 -152.8601130205 -4.37D-08 1.75D-06 2.93D-08 96.2 - d= 0,ls=0.0,diis 3 -152.8601130204 5.38D-11 5.68D-07 3.54D-08 98.4 + d= 0,ls=0.0,diis 1 -152.8601129770 -1.89D+02 4.94D-06 4.19D-07 21.7 + d= 0,ls=0.0,diis 2 -152.8601130205 -4.35D-08 1.74D-06 2.92D-08 22.1 + d= 0,ls=0.0,diis 3 -152.8601130205 5.65D-11 5.67D-07 3.53D-08 22.4 - Total DFT energy = -152.860113020449 - One electron energy = -282.663341477173 - Coulomb energy = 111.779074089526 - Exchange-Corr. energy = -18.599807814264 - Nuclear repulsion energy = 36.623962181463 + Total DFT energy = -152.860113020459 + One electron energy = -282.663344172291 + Coulomb energy = 111.779075525348 + Exchange-Corr. energy = -18.599807843740 + Nuclear repulsion energy = 36.623963470224 - Numeric. integr. density = 19.999999998681 + Numeric. integr. density = 19.999999998679 + + Total iterative time = 1.1s - Total iterative time = 6.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00246507 y = 0.05233720 z = 0.00000000 + x = -0.00246507 y = 0.05233715 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.168812915612 -0.124977002436 0.000000000000 - -0.124977002436 8.276712378123 0.000000000000 - 0.000000000000 0.000000000000 282.048547528447 + 282.168775967717 -0.124975224012 0.000000000000 + -0.124975224012 8.276712328594 0.000000000000 + 0.000000000000 0.000000000000 282.048510320413 Line search: step= 1.00 grad=-3.9D-08 hess= 1.6D-08 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06697522 1.51817034 0.00000000 - 2 H 1.0000 0.81006478 1.89793536 0.00000000 - 3 H 1.0000 0.06410324 0.56274411 0.00000000 - 4 O 8.0000 0.06110277 -1.39381412 0.00000000 - 5 H 1.0000 -0.41379565 -1.72220991 -0.76373045 - 6 H 1.0000 -0.41379565 -1.72220991 0.76373045 - + 1 O 8.0000 -0.06697523 1.51817021 0.00000000 + 2 H 1.0000 0.81006474 1.89793531 0.00000000 + 3 H 1.0000 0.06410327 0.56274398 0.00000000 + 4 O 8.0000 0.06110278 -1.39381404 0.00000000 + 5 H 1.0000 -0.41379564 -1.72220980 -0.76373046 + 6 H 1.0000 -0.41379564 -1.72220980 0.76373046 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6239621815 + + Effective nuclear repulsion energy (a.u.) 36.6239634702 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0007613569 0.0209937755 0.0000000000 - + -0.0007613325 0.0209930792 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4751,6 +20580,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -4764,14 +21385,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113020449 + Total DFT energy = -152.860113020459 **** WARNING Zero Coefficient **** on atom " O" @@ -4780,6 +21401,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -4816,12 +21467,774 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -4840,14 +22253,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -4860,7 +22273,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4875,7 +22288,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -4884,12 +22297,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -4904,22 +22317,22 @@ task dft optimize 1 O -0.126565 2.868926 0.000000 -0.000000 -0.000030 0.000000 2 H 1.530800 3.586578 0.000000 -0.000007 0.000004 0.000000 3 H 0.121138 1.063432 0.000000 0.000015 0.000035 0.000000 - 4 O 0.115467 -2.633927 0.000000 -0.000008 -0.000030 0.000000 + 4 O 0.115468 -2.633927 0.000000 -0.000008 -0.000030 0.000000 5 H -0.781960 -3.254505 -1.443241 0.000000 0.000011 -0.000007 6 H -0.781960 -3.254505 1.443241 0.000000 0.000011 0.000007 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.01 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.01 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.86011302 -2.3D-08 0.00002 0.00001 0.00020 0.00049 107.7 +@ 3 -152.86011302 -2.3D-08 0.00002 0.00001 0.00020 0.00049 24.1 ok @@ -4928,7 +22341,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -4943,16 +22356,16 @@ task dft optimize 10 Bend 5 4 6 105.82108 0.00001 11 Torsion 1 3 4 5 58.15335 -0.00000 12 Torsion 1 3 4 6 -58.15335 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -4972,6 +22385,673 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -4997,11 +23077,136 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -5015,12 +23220,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5039,14 +23244,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5059,7 +23264,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5074,7 +23279,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5090,129 +23295,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 107.8 - Time prior to 1st pass: 107.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 24.3 + Time prior to 1st pass: 24.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601129453 -1.89D+02 7.41D-06 9.16D-07 110.0 - d= 0,ls=0.0,diis 2 -152.8601130479 -1.03D-07 2.21D-06 3.80D-08 112.1 - d= 0,ls=0.0,diis 3 -152.8601130485 -5.80D-10 6.89D-07 4.37D-08 114.3 + d= 0,ls=0.0,diis 1 -152.8601129453 -1.89D+02 7.41D-06 9.16D-07 24.6 + d= 0,ls=0.0,diis 2 -152.8601130480 -1.03D-07 2.21D-06 3.79D-08 25.0 + d= 0,ls=0.0,diis 3 -152.8601130486 -5.74D-10 6.89D-07 4.37D-08 25.3 - Total DFT energy = -152.860113048526 - One electron energy = -282.663611498792 - Coulomb energy = 111.779276323795 - Exchange-Corr. energy = -18.599834107646 - Nuclear repulsion energy = 36.624056234117 + Total DFT energy = -152.860113048579 + One electron energy = -282.663629216924 + Coulomb energy = 111.779285151947 + Exchange-Corr. energy = -18.599834167345 + Nuclear repulsion energy = 36.624065183743 - Numeric. integr. density = 19.999999998678 + Numeric. integr. density = 19.999999998677 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00252507 y = 0.05261230 z = 0.00000000 + x = -0.00252503 y = 0.05261225 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.170674645607 -0.134140687410 0.000000000000 - -0.134140687410 8.276265064852 0.000000000000 - 0.000000000000 0.000000000000 282.049496272979 + 282.170408689873 -0.134084718398 0.000000000000 + -0.134084718398 8.276267236849 0.000000000000 + 0.000000000000 0.000000000000 282.049235647937 Line search: step= 1.00 grad=-2.9D-08 hess= 1.3D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06694839 1.51834634 0.00000000 - 2 H 1.0000 0.81028076 1.89767476 0.00000000 - 3 H 1.0000 0.06369013 0.56288287 0.00000000 - 4 O 8.0000 0.06099963 -1.39364022 0.00000000 - 5 H 1.0000 -0.41365893 -1.72232393 -0.76375163 - 6 H 1.0000 -0.41365893 -1.72232393 0.76375163 - + 1 O 8.0000 -0.06694870 1.51834561 0.00000000 + 2 H 1.0000 0.81028053 1.89767391 0.00000000 + 3 H 1.0000 0.06369034 0.56288235 0.00000000 + 4 O 8.0000 0.06100000 -1.39363955 0.00000000 + 5 H 1.0000 -0.41365895 -1.72232322 -0.76375148 + 6 H 1.0000 -0.41365895 -1.72232322 0.76375148 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6240562341 + + Effective nuclear repulsion energy (a.u.) 36.6240651837 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0017707753 0.0256221900 0.0000000000 - + -0.0017700129 0.0256213926 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5262,6 +23466,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -5275,14 +24271,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113048526 + Total DFT energy = -152.860113048579 **** WARNING Zero Coefficient **** on atom " O" @@ -5332,7 +24328,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -5351,14 +25139,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5371,7 +25159,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5386,7 +25174,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5395,12 +25183,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -5412,25 +25200,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126514 2.869259 0.000000 0.000002 -0.000052 0.000000 - 2 H 1.531209 3.586085 0.000000 -0.000007 0.000001 0.000000 - 3 H 0.120357 1.063694 0.000000 0.000010 0.000058 0.000000 - 4 O 0.115273 -2.633598 0.000000 -0.000016 -0.000034 0.000000 - 5 H -0.781702 -3.254720 -1.443281 0.000005 0.000014 -0.000010 - 6 H -0.781702 -3.254720 1.443281 0.000005 0.000014 0.000010 - + 1 O -0.126515 2.869257 0.000000 0.000002 -0.000052 0.000000 + 2 H 1.531208 3.586084 0.000000 -0.000007 0.000001 0.000000 + 3 H 0.120357 1.063693 0.000000 0.000010 0.000058 0.000000 + 4 O 0.115273 -2.633597 0.000000 -0.000016 -0.000034 0.000000 + 5 H -0.781702 -3.254719 -1.443281 0.000005 0.000013 -0.000010 + 6 H -0.781702 -3.254719 1.443281 0.000005 0.000013 0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.02 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.02 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.86011305 -2.8D-08 0.00005 0.00002 0.00030 0.00078 123.5 +@ 4 -152.86011305 -2.8D-08 0.00005 0.00002 0.00030 0.00078 27.0 @@ -5439,7 +25227,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -5447,23 +25235,23 @@ task dft optimize 3 Stretch 3 4 1.95652 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.13556 -0.00002 - 7 Bend 2 1 3 105.59880 0.00000 + 6 Bend 1 3 4 172.13553 -0.00002 + 7 Bend 2 1 3 105.59876 0.00000 8 Bend 3 4 5 110.11975 -0.00001 9 Bend 3 4 6 110.11975 -0.00001 - 10 Bend 5 4 6 105.82579 0.00001 - 11 Torsion 1 3 4 5 58.16425 0.00000 - 12 Torsion 1 3 4 6 -58.16425 -0.00000 + 10 Bend 5 4 6 105.82576 0.00001 + 11 Torsion 1 3 4 5 58.16422 0.00000 + 12 Torsion 1 3 4 6 -58.16422 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5513,6 +25301,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -5526,12 +26106,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -5550,14 +26130,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5570,7 +26150,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5585,7 +26165,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5601,129 +26181,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 123.6 - Time prior to 1st pass: 123.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 27.2 + Time prior to 1st pass: 27.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130201 -1.89D+02 5.18D-06 4.64D-07 125.8 - d= 0,ls=0.0,diis 2 -152.8601130729 -5.28D-08 1.44D-06 1.49D-08 127.9 - d= 0,ls=0.0,diis 3 -152.8601130735 -6.34D-10 4.25D-07 1.36D-08 130.1 + d= 0,ls=0.0,diis 1 -152.8601130201 -1.89D+02 5.18D-06 4.64D-07 27.5 + d= 0,ls=0.0,diis 2 -152.8601130728 -5.28D-08 1.44D-06 1.49D-08 27.9 + d= 0,ls=0.0,diis 3 -152.8601130735 -6.33D-10 4.25D-07 1.36D-08 28.2 - Total DFT energy = -152.860113073538 - One electron energy = -282.663571050811 - Coulomb energy = 111.779288684993 - Exchange-Corr. energy = -18.599838055095 - Nuclear repulsion energy = 36.624007347375 + Total DFT energy = -152.860113073482 + One electron energy = -282.663587321166 + Coulomb energy = 111.779296782189 + Exchange-Corr. energy = -18.599838108045 + Nuclear repulsion energy = 36.624015573540 - Numeric. integr. density = 19.999999998593 + Numeric. integr. density = 19.999999998618 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00255857 y = 0.05282305 z = 0.00000000 + x = -0.00255853 y = 0.05282303 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.172216741345 -0.140132903882 0.000000000000 - -0.140132903882 8.275882241253 0.000000000000 - 0.000000000000 0.000000000000 282.050673893763 + 282.171972904845 -0.140082255486 0.000000000000 + -0.140082255486 8.275884107994 0.000000000000 + 0.000000000000 0.000000000000 282.050434955588 Line search: - step= 1.00 grad=-2.1D-08 hess=-3.7D-09 energy= -152.860113 mode=accept + step= 1.00 grad=-2.1D-08 hess=-3.6D-09 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06692775 1.51848103 0.00000000 - 2 H 1.0000 0.81043465 1.89750200 0.00000000 - 3 H 1.0000 0.06339954 0.56296787 0.00000000 - 4 O 8.0000 0.06093638 -1.39350686 0.00000000 - 5 H 1.0000 -0.41356928 -1.72241408 -0.76375079 - 6 H 1.0000 -0.41356928 -1.72241408 0.76375079 - + 1 O 8.0000 -0.06692802 1.51848037 0.00000000 + 2 H 1.0000 0.81043445 1.89750122 0.00000000 + 3 H 1.0000 0.06339971 0.56296739 0.00000000 + 4 O 8.0000 0.06093671 -1.39350624 0.00000000 + 5 H 1.0000 -0.41356929 -1.72241343 -0.76375066 + 6 H 1.0000 -0.41356929 -1.72241343 0.76375066 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6240073474 + + Effective nuclear repulsion energy (a.u.) 36.6240155735 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0023343305 0.0291679968 0.0000000000 - + -0.0023336465 0.0291675564 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -5767,6 +26346,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5786,14 +27157,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113073538 + Total DFT energy = -152.860113073482 **** WARNING Zero Coefficient **** on atom " O" @@ -5802,6 +27173,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -5838,12 +27239,774 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -5862,14 +28025,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -5882,7 +28045,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -5897,7 +28060,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -5906,12 +28069,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -5923,25 +28086,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126475 2.869513 0.000000 0.000002 -0.000045 0.000000 - 2 H 1.531499 3.585759 0.000000 -0.000007 0.000000 0.000000 - 3 H 0.119808 1.063855 0.000000 0.000010 0.000051 0.000000 - 4 O 0.115153 -2.633346 0.000000 -0.000013 -0.000033 0.000000 - 5 H -0.781533 -3.254891 -1.443280 0.000004 0.000013 -0.000010 - 6 H -0.781533 -3.254891 1.443280 0.000004 0.000013 0.000010 - + 1 O -0.126476 2.869512 0.000000 0.000002 -0.000045 0.000000 + 2 H 1.531499 3.585757 0.000000 -0.000007 0.000000 0.000000 + 3 H 0.119808 1.063854 0.000000 0.000010 0.000051 0.000000 + 4 O 0.115154 -2.633345 0.000000 -0.000013 -0.000033 0.000000 + 5 H -0.781533 -3.254889 -1.443279 0.000004 0.000013 -0.000010 + 6 H -0.781533 -3.254889 1.443279 0.000004 0.000013 0.000010 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.01 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.01 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.86011307 -2.5D-08 0.00004 0.00001 0.00021 0.00055 139.3 +@ 5 -152.86011307 -2.5D-08 0.00004 0.00001 0.00021 0.00055 29.9 @@ -5950,7 +28113,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -5958,23 +28121,23 @@ task dft optimize 3 Stretch 3 4 1.95648 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.16093 -0.00002 - 7 Bend 2 1 3 105.59743 0.00000 - 8 Bend 3 4 5 110.13047 -0.00001 - 9 Bend 3 4 6 110.13047 -0.00001 - 10 Bend 5 4 6 105.82558 0.00001 - 11 Torsion 1 3 4 5 58.17044 0.00000 - 12 Torsion 1 3 4 6 -58.17044 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 6 Bend 1 3 4 172.16091 -0.00002 + 7 Bend 2 1 3 105.59740 0.00000 + 8 Bend 3 4 5 110.13046 -0.00001 + 9 Bend 3 4 6 110.13046 -0.00001 + 10 Bend 5 4 6 105.82555 0.00001 + 11 Torsion 1 3 4 5 58.17042 0.00000 + 12 Torsion 1 3 4 6 -58.17042 -0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6024,6 +28187,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -6037,12 +28992,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6061,14 +29016,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6081,7 +29036,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6096,7 +29051,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6112,129 +29067,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 139.4 - Time prior to 1st pass: 139.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 30.1 + Time prior to 1st pass: 30.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130424 -1.89D+02 5.04D-06 4.46D-07 141.6 - d= 0,ls=0.0,diis 2 -152.8601130928 -5.04D-08 1.42D-06 1.47D-08 143.7 - d= 0,ls=0.0,diis 3 -152.8601130933 -5.52D-10 4.21D-07 1.41D-08 145.9 + d= 0,ls=0.0,diis 1 -152.8601130423 -1.89D+02 5.04D-06 4.47D-07 30.4 + d= 0,ls=0.0,diis 2 -152.8601130928 -5.05D-08 1.42D-06 1.47D-08 30.8 + d= 0,ls=0.0,diis 3 -152.8601130933 -5.51D-10 4.21D-07 1.41D-08 31.2 - Total DFT energy = -152.860113093336 - One electron energy = -282.663316453744 - Coulomb energy = 111.779159091582 - Exchange-Corr. energy = -18.599835765676 - Nuclear repulsion energy = 36.623880034502 + Total DFT energy = -152.860113093330 + One electron energy = -282.663331995176 + Coulomb energy = 111.779166842767 + Exchange-Corr. energy = -18.599835815955 + Nuclear repulsion energy = 36.623887875035 - Numeric. integr. density = 19.999999998681 + Numeric. integr. density = 19.999999998679 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00259375 y = 0.05302884 z = 0.00000000 + x = -0.00259371 y = 0.05302882 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.176658826867 -0.146723717618 0.000000000000 - -0.146723717618 8.275463964952 0.000000000000 - 0.000000000000 0.000000000000 282.054713173690 + 282.176425423479 -0.146675482614 0.000000000000 + -0.146675482614 8.275465744442 0.000000000000 + 0.000000000000 0.000000000000 282.054484434656 Line search: - step= 1.00 grad=-1.9D-08 hess=-7.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.9D-08 hess=-7.8D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 6 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06690492 1.51861987 0.00000000 - 2 H 1.0000 0.81058660 1.89734470 0.00000000 - 3 H 1.0000 0.06311838 0.56306294 0.00000000 - 4 O 8.0000 0.06086881 -1.39338397 0.00000000 - 5 H 1.0000 -0.41348230 -1.72251383 -0.76375009 - 6 H 1.0000 -0.41348230 -1.72251383 0.76375009 - + 1 O 8.0000 -0.06690518 1.51861924 0.00000000 + 2 H 1.0000 0.81058641 1.89734395 0.00000000 + 3 H 1.0000 0.06311853 0.56306248 0.00000000 + 4 O 8.0000 0.06086912 -1.39338337 0.00000000 + 5 H 1.0000 -0.41348231 -1.72251321 -0.76374996 + 6 H 1.0000 -0.41348231 -1.72251321 0.76374996 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6238800345 + + Effective nuclear repulsion energy (a.u.) 36.6238878750 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0029261878 0.0326301780 0.0000000000 - + -0.0029255107 0.0326298367 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6284,6 +29238,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -6297,14 +30043,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113093336 + Total DFT energy = -152.860113093330 **** WARNING Zero Coefficient **** on atom " O" @@ -6354,7 +30100,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -6373,14 +30911,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6393,7 +30931,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6408,7 +30946,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6417,12 +30955,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -6434,25 +30972,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126432 2.869775 0.000000 0.000002 -0.000042 0.000000 - 2 H 1.531787 3.585462 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.119276 1.064035 0.000000 0.000008 0.000048 0.000000 - 4 O 0.115025 -2.633114 0.000000 -0.000012 -0.000032 0.000000 - 5 H -0.781368 -3.255079 -1.443278 0.000004 0.000013 -0.000009 - 6 H -0.781368 -3.255079 1.443278 0.000004 0.000013 0.000009 - + 1 O -0.126432 2.869774 0.000000 0.000002 -0.000042 0.000000 + 2 H 1.531786 3.585460 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.119277 1.064034 0.000000 0.000008 0.000048 0.000000 + 4 O 0.115026 -2.633113 0.000000 -0.000012 -0.000032 0.000000 + 5 H -0.781368 -3.255078 -1.443278 0.000004 0.000013 -0.000009 + 6 H -0.781368 -3.255078 1.443278 0.000004 0.000013 0.000009 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.86011309 -2.0D-08 0.00004 0.00001 0.00020 0.00053 155.1 +@ 6 -152.86011309 -2.0D-08 0.00004 0.00001 0.00020 0.00053 32.8 @@ -6461,7 +30999,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -6469,23 +31007,23 @@ task dft optimize 3 Stretch 3 4 1.95645 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.18543 -0.00001 - 7 Bend 2 1 3 105.59631 0.00000 + 6 Bend 1 3 4 172.18541 -0.00001 + 7 Bend 2 1 3 105.59628 0.00000 8 Bend 3 4 5 110.14136 -0.00001 9 Bend 3 4 6 110.14136 -0.00001 - 10 Bend 5 4 6 105.82554 0.00001 - 11 Torsion 1 3 4 5 58.17685 0.00000 - 12 Torsion 1 3 4 6 -58.17685 -0.00000 + 10 Bend 5 4 6 105.82551 0.00001 + 11 Torsion 1 3 4 5 58.17683 0.00000 + 12 Torsion 1 3 4 6 -58.17683 -0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6535,6 +31073,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -6548,12 +31878,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -6572,14 +31902,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6592,7 +31922,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6607,7 +31937,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6623,129 +31953,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 155.2 - Time prior to 1st pass: 155.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 33.0 + Time prior to 1st pass: 33.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130680 -1.89D+02 4.59D-06 3.74D-07 157.4 - d= 0,ls=0.0,diis 2 -152.8601131102 -4.23D-08 1.32D-06 1.25D-08 159.5 - d= 0,ls=0.0,diis 3 -152.8601131107 -4.65D-10 3.94D-07 1.20D-08 161.7 + d= 0,ls=0.0,diis 1 -152.8601130678 -1.89D+02 4.59D-06 3.75D-07 33.4 + d= 0,ls=0.0,diis 2 -152.8601131101 -4.23D-08 1.32D-06 1.25D-08 33.7 + d= 0,ls=0.0,diis 3 -152.8601131106 -4.61D-10 3.94D-07 1.20D-08 34.1 - Total DFT energy = -152.860113110712 - One electron energy = -282.663138843964 - Coulomb energy = 111.779083129186 - Exchange-Corr. energy = -18.599836116811 - Nuclear repulsion energy = 36.623778720877 + Total DFT energy = -152.860113110583 + One electron energy = -282.663153216689 + Coulomb energy = 111.779090280149 + Exchange-Corr. energy = -18.599836160852 + Nuclear repulsion energy = 36.623785986810 - Numeric. integr. density = 19.999999998708 + Numeric. integr. density = 19.999999998706 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00262681 y = 0.05321894 z = 0.00000000 + x = -0.00262677 y = 0.05321894 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.180052032088 -0.152947827442 0.000000000000 - -0.152947827442 8.275056768777 0.000000000000 - 0.000000000000 0.000000000000 282.057721665579 + 282.179836179913 -0.152903567953 0.000000000000 + -0.152903567953 8.275058376561 0.000000000000 + 0.000000000000 0.000000000000 282.057510116794 Line search: - step= 1.00 grad=-1.6D-08 hess=-9.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.6D-08 hess=-8.3D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06688355 1.51874586 0.00000000 - 2 H 1.0000 0.81072379 1.89720273 0.00000000 - 3 H 1.0000 0.06286484 0.56314836 0.00000000 - 4 O 8.0000 0.06080540 -1.39326818 0.00000000 - 5 H 1.0000 -0.41340310 -1.72260645 -0.76374907 - 6 H 1.0000 -0.41340310 -1.72260645 0.76374907 - + 1 O 8.0000 -0.06688380 1.51874529 0.00000000 + 2 H 1.0000 0.81072363 1.89720202 0.00000000 + 3 H 1.0000 0.06286496 0.56314795 0.00000000 + 4 O 8.0000 0.06080568 -1.39326761 0.00000000 + 5 H 1.0000 -0.41340311 -1.72260589 -0.76374894 + 6 H 1.0000 -0.41340311 -1.72260589 0.76374894 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6237787209 + + Effective nuclear repulsion energy (a.u.) 36.6237859868 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0034824562 0.0358286153 0.0000000000 - + -0.0034818599 0.0358285659 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -6795,6 +32124,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -6808,14 +32929,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113110712 + Total DFT energy = -152.860113110583 **** WARNING Zero Coefficient **** on atom " O" @@ -6865,7 +32986,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -6884,14 +33797,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -6904,7 +33817,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -6919,7 +33832,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -6928,12 +33841,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -6945,25 +33858,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126392 2.870014 0.000000 0.000002 -0.000039 0.000000 - 2 H 1.532046 3.585193 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.118797 1.064196 0.000000 0.000007 0.000044 0.000000 - 4 O 0.114906 -2.632895 0.000000 -0.000011 -0.000030 0.000000 - 5 H -0.781219 -3.255254 -1.443276 0.000003 0.000012 -0.000009 - 6 H -0.781219 -3.255254 1.443276 0.000003 0.000012 0.000009 - + 1 O -0.126392 2.870012 0.000000 0.000002 -0.000039 0.000000 + 2 H 1.532046 3.585192 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118798 1.064195 0.000000 0.000007 0.000044 0.000000 + 4 O 0.114906 -2.632894 0.000000 -0.000010 -0.000030 0.000000 + 5 H -0.781219 -3.255253 -1.443276 0.000003 0.000012 -0.000009 + 6 H -0.781219 -3.255253 1.443276 0.000003 0.000012 0.000009 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.70 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.70 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.86011311 -1.7D-08 0.00004 0.00001 0.00019 0.00048 170.9 +@ 7 -152.86011311 -1.7D-08 0.00004 0.00001 0.00019 0.00048 35.7 @@ -6972,7 +33885,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -6980,23 +33893,23 @@ task dft optimize 3 Stretch 3 4 1.95642 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.20751 -0.00001 - 7 Bend 2 1 3 105.59532 0.00000 + 6 Bend 1 3 4 172.20749 -0.00001 + 7 Bend 2 1 3 105.59529 0.00000 8 Bend 3 4 5 110.15170 -0.00001 9 Bend 3 4 6 110.15170 -0.00001 - 10 Bend 5 4 6 105.82531 0.00001 - 11 Torsion 1 3 4 5 58.18282 0.00000 - 12 Torsion 1 3 4 6 -58.18282 -0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82527 0.00001 + 11 Torsion 1 3 4 5 58.18280 0.00000 + 12 Torsion 1 3 4 6 -58.18280 -0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7046,6 +33959,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7059,12 +34764,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7083,14 +34788,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -7103,7 +34808,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7118,7 +34823,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -7134,129 +34839,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 171.0 - Time prior to 1st pass: 171.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 35.9 + Time prior to 1st pass: 35.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601130884 -1.89D+02 4.26D-06 3.28D-07 173.2 - d= 0,ls=0.0,diis 2 -152.8601131254 -3.70D-08 1.24D-06 1.11D-08 175.3 - d= 0,ls=0.0,diis 3 -152.8601131258 -3.96D-10 3.72D-07 1.07D-08 177.5 + d= 0,ls=0.0,diis 1 -152.8601130885 -1.89D+02 4.26D-06 3.28D-07 36.3 + d= 0,ls=0.0,diis 2 -152.8601131254 -3.69D-08 1.24D-06 1.11D-08 36.6 + d= 0,ls=0.0,diis 3 -152.8601131258 -3.96D-10 3.72D-07 1.07D-08 37.0 - Total DFT energy = -152.860113125814 - One electron energy = -282.662953621569 - Coulomb energy = 111.778996727362 - Exchange-Corr. energy = -18.599835412404 - Nuclear repulsion energy = 36.623679180796 + Total DFT energy = -152.860113125793 + One electron energy = -282.662966993757 + Coulomb energy = 111.779003389381 + Exchange-Corr. energy = -18.599835454296 + Nuclear repulsion energy = 36.623685932879 - Numeric. integr. density = 19.999999998673 + Numeric. integr. density = 19.999999998671 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00265955 y = 0.05339727 z = 0.00000000 + x = -0.00265952 y = 0.05339728 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.183460016424 -0.159056243799 0.000000000000 - -0.159056243799 8.274649539871 0.000000000000 - 0.000000000000 0.000000000000 282.060749614843 + 282.183259200522 -0.159015309713 0.000000000000 + -0.159015309713 8.274651025860 0.000000000000 + 0.000000000000 0.000000000000 282.060552786711 Line search: - step= 1.00 grad=-1.4D-08 hess=-7.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.4D-08 hess=-9.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 8 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06686310 1.51886434 0.00000000 - 2 H 1.0000 0.81085160 1.89707378 0.00000000 - 3 H 1.0000 0.06263072 0.56322976 0.00000000 - 4 O 8.0000 0.06074330 -1.39315985 0.00000000 - 5 H 1.0000 -0.41332913 -1.72269608 -0.76374783 - 6 H 1.0000 -0.41332913 -1.72269608 0.76374783 - + 1 O 8.0000 -0.06686332 1.51886382 0.00000000 + 2 H 1.0000 0.81085146 1.89707311 0.00000000 + 3 H 1.0000 0.06263081 0.56322938 0.00000000 + 4 O 8.0000 0.06074357 -1.39315931 0.00000000 + 5 H 1.0000 -0.41332912 -1.72269556 -0.76374772 + 6 H 1.0000 -0.41332912 -1.72269556 0.76374772 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6236791808 + + Effective nuclear repulsion energy (a.u.) 36.6236859329 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0040332557 0.0388288568 0.0000000000 - + -0.0040327186 0.0388290144 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7306,6 +35010,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7319,14 +35815,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113125814 + Total DFT energy = -152.860113125793 **** WARNING Zero Coefficient **** on atom " O" @@ -7335,6 +35831,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7359,6 +35873,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -7376,7 +35896,775 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -7395,14 +36683,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -7415,7 +36703,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7430,7 +36718,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -7439,12 +36727,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -7456,25 +36744,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126353 2.870237 0.000000 0.000002 -0.000036 0.000000 - 2 H 1.532287 3.584950 0.000000 -0.000005 0.000000 0.000000 - 3 H 0.118355 1.064350 0.000000 0.000006 0.000041 0.000000 - 4 O 0.114788 -2.632690 0.000000 -0.000009 -0.000029 0.000000 - 5 H -0.781079 -3.255424 -1.443274 0.000003 0.000012 -0.000008 - 6 H -0.781079 -3.255424 1.443274 0.000003 0.000012 0.000008 - + 1 O -0.126353 2.870236 0.000000 0.000002 -0.000036 0.000000 + 2 H 1.532287 3.584948 0.000000 -0.000005 0.000000 0.000000 + 3 H 0.118355 1.064349 0.000000 0.000006 0.000041 0.000000 + 4 O 0.114789 -2.632689 0.000000 -0.000009 -0.000029 0.000000 + 5 H -0.781079 -3.255423 -1.443274 0.000003 0.000012 -0.000008 + 6 H -0.781079 -3.255423 1.443274 0.000003 0.000012 0.000008 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.86011313 -1.5D-08 0.00003 0.00001 0.00017 0.00044 186.7 +@ 8 -152.86011313 -1.5D-08 0.00003 0.00001 0.00017 0.00044 38.6 @@ -7483,7 +36771,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -7491,23 +36779,23 @@ task dft optimize 3 Stretch 3 4 1.95639 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.22783 -0.00001 - 7 Bend 2 1 3 105.59443 0.00000 + 6 Bend 1 3 4 172.22781 -0.00001 + 7 Bend 2 1 3 105.59440 0.00000 8 Bend 3 4 5 110.16166 -0.00001 9 Bend 3 4 6 110.16166 -0.00001 - 10 Bend 5 4 6 105.82510 0.00001 - 11 Torsion 1 3 4 5 58.18859 0.00000 - 12 Torsion 1 3 4 6 -58.18859 -0.00000 + 10 Bend 5 4 6 105.82507 0.00001 + 11 Torsion 1 3 4 5 58.18857 0.00000 + 12 Torsion 1 3 4 6 -58.18857 -0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7557,6 +36845,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7570,12 +37650,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -7594,14 +37674,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -7614,7 +37694,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7629,7 +37709,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -7645,129 +37725,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 186.8 - Time prior to 1st pass: 186.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 38.8 + Time prior to 1st pass: 38.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131066 -1.89D+02 3.94D-06 2.85D-07 189.0 - d= 0,ls=0.0,diis 2 -152.8601131387 -3.21D-08 1.17D-06 9.77D-09 191.1 - d= 0,ls=0.0,diis 3 -152.8601131391 -3.37D-10 3.52D-07 9.51D-09 193.3 + d= 0,ls=0.0,diis 1 -152.8601131066 -1.89D+02 3.94D-06 2.85D-07 39.2 + d= 0,ls=0.0,diis 2 -152.8601131387 -3.21D-08 1.17D-06 9.77D-09 39.5 + d= 0,ls=0.0,diis 3 -152.8601131390 -3.39D-10 3.52D-07 9.51D-09 39.9 - Total DFT energy = -152.860113139080 - One electron energy = -282.662785068545 - Coulomb energy = 111.778921193026 - Exchange-Corr. energy = -18.599835097854 - Nuclear repulsion energy = 36.623585834293 + Total DFT energy = -152.860113139038 + One electron energy = -282.662797488737 + Coulomb energy = 111.778927376270 + Exchange-Corr. energy = -18.599835136283 + Nuclear repulsion energy = 36.623592109712 - Numeric. integr. density = 19.999999998692 + Numeric. integr. density = 19.999999998691 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00269144 y = 0.05356420 z = 0.00000000 + x = -0.00269142 y = 0.05356422 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.186598690927 -0.164979095637 0.000000000000 - -0.164979095637 8.274250865032 0.000000000000 - 0.000000000000 0.000000000000 282.063509935484 + 282.186412230209 -0.164941336734 0.000000000000 + -0.164941336734 8.274252222589 0.000000000000 + 0.000000000000 0.000000000000 282.063327168599 Line search: - step= 1.00 grad=-1.2D-08 hess=-7.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.2D-08 hess=-7.7D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 9 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06684362 1.51897482 0.00000000 - 2 H 1.0000 0.81096962 1.89695634 0.00000000 - 3 H 1.0000 0.06241572 0.56330600 0.00000000 - 4 O 8.0000 0.06068326 -1.39305802 0.00000000 - 5 H 1.0000 -0.41326035 -1.72278163 -0.76374691 - 6 H 1.0000 -0.41326035 -1.72278163 0.76374691 - + 1 O 8.0000 -0.06684383 1.51897434 0.00000000 + 2 H 1.0000 0.81096950 1.89695570 0.00000000 + 3 H 1.0000 0.06241579 0.56330565 0.00000000 + 4 O 8.0000 0.06068350 -1.39305751 0.00000000 + 5 H 1.0000 -0.41326034 -1.72278115 -0.76374680 + 6 H 1.0000 -0.41326034 -1.72278115 0.76374680 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6235858343 + + Effective nuclear repulsion energy (a.u.) 36.6235921097 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0045698804 0.0416372591 0.0000000000 - + -0.0045694057 0.0416376096 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -7817,6 +37896,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -7830,14 +38701,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113139080 + Total DFT energy = -152.860113139038 **** WARNING Zero Coefficient **** on atom " O" @@ -7887,7 +38758,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -7906,14 +39569,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -7926,7 +39589,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -7941,7 +39604,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -7950,12 +39613,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -7967,25 +39630,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126316 2.870446 0.000000 0.000002 -0.000033 0.000000 - 2 H 1.532510 3.584728 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117949 1.064494 0.000000 0.000005 0.000038 0.000000 - 4 O 0.114675 -2.632498 0.000000 -0.000008 -0.000028 0.000000 - 5 H -0.780949 -3.255585 -1.443272 0.000003 0.000011 -0.000007 - 6 H -0.780949 -3.255585 1.443272 0.000003 0.000011 0.000007 - + 1 O -0.126317 2.870445 0.000000 0.000002 -0.000033 0.000000 + 2 H 1.532510 3.584726 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117949 1.064493 0.000000 0.000005 0.000038 0.000000 + 4 O 0.114675 -2.632497 0.000000 -0.000008 -0.000028 0.000000 + 5 H -0.780949 -3.255584 -1.443272 0.000003 0.000011 -0.000007 + 6 H -0.780949 -3.255584 1.443272 0.000003 0.000011 0.000007 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.86011314 -1.3D-08 0.00003 0.00001 0.00016 0.00041 202.5 +@ 9 -152.86011314 -1.3D-08 0.00003 0.00001 0.00016 0.00041 41.5 @@ -7994,7 +39657,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -8002,23 +39665,23 @@ task dft optimize 3 Stretch 3 4 1.95636 0.00001 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.24644 -0.00001 - 7 Bend 2 1 3 105.59363 0.00000 - 8 Bend 3 4 5 110.17121 -0.00001 - 9 Bend 3 4 6 110.17121 -0.00001 - 10 Bend 5 4 6 105.82492 0.00001 - 11 Torsion 1 3 4 5 58.19413 -0.00000 - 12 Torsion 1 3 4 6 -58.19413 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 6 Bend 1 3 4 172.24643 -0.00001 + 7 Bend 2 1 3 105.59360 0.00000 + 8 Bend 3 4 5 110.17120 -0.00001 + 9 Bend 3 4 6 110.17120 -0.00001 + 10 Bend 5 4 6 105.82489 0.00001 + 11 Torsion 1 3 4 5 58.19411 -0.00000 + 12 Torsion 1 3 4 6 -58.19411 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8068,6 +39731,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -8081,12 +40536,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8105,14 +40560,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8125,7 +40580,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8140,7 +40595,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8156,129 +40611,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 202.5 - Time prior to 1st pass: 202.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 41.7 + Time prior to 1st pass: 41.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131224 -1.89D+02 3.66D-06 2.50D-07 204.8 - d= 0,ls=0.0,diis 2 -152.8601131504 -2.80D-08 1.10D-06 8.62D-09 206.9 - d= 0,ls=0.0,diis 3 -152.8601131507 -2.92D-10 3.32D-07 8.44D-09 209.0 + d= 0,ls=0.0,diis 1 -152.8601131223 -1.89D+02 3.66D-06 2.50D-07 42.1 + d= 0,ls=0.0,diis 2 -152.8601131503 -2.80D-08 1.10D-06 8.62D-09 42.4 + d= 0,ls=0.0,diis 3 -152.8601131506 -2.92D-10 3.32D-07 8.44D-09 42.8 - Total DFT energy = -152.860113150690 - One electron energy = -282.662625801098 - Coulomb energy = 111.778848941353 - Exchange-Corr. energy = -18.599834651355 - Nuclear repulsion energy = 36.623498360410 + Total DFT energy = -152.860113150621 + One electron energy = -282.662637354703 + Coulomb energy = 111.778854695955 + Exchange-Corr. energy = -18.599834687369 + Nuclear repulsion energy = 36.623504195497 - Numeric. integr. density = 19.999999998660 + Numeric. integr. density = 19.999999998658 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00272268 y = 0.05372066 z = 0.00000000 + x = -0.00272265 y = 0.05372069 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.189564430109 -0.170728503793 0.000000000000 - -0.170728503793 8.273858403590 0.000000000000 - 0.000000000000 0.000000000000 282.066104102326 + 282.189391004009 -0.170693617080 0.000000000000 + -0.170693617080 8.273859652345 0.000000000000 + 0.000000000000 0.000000000000 282.065934098147 Line search: - step= 1.00 grad=-1.1D-08 hess=-6.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.1D-08 hess=-6.6D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 10 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06682511 1.51907818 0.00000000 - 2 H 1.0000 0.81107915 1.89684934 0.00000000 - 3 H 1.0000 0.06221759 0.56337787 0.00000000 - 4 O 8.0000 0.06062503 -1.39296239 0.00000000 - 5 H 1.0000 -0.41319619 -1.72286357 -0.76374596 - 6 H 1.0000 -0.41319619 -1.72286357 0.76374596 - + 1 O 8.0000 -0.06682531 1.51907775 0.00000000 + 2 H 1.0000 0.81107904 1.89684874 0.00000000 + 3 H 1.0000 0.06221764 0.56337755 0.00000000 + 4 O 8.0000 0.06062525 -1.39296191 0.00000000 + 5 H 1.0000 -0.41319618 -1.72286312 -0.76374586 + 6 H 1.0000 -0.41319618 -1.72286312 0.76374586 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6234983604 + + Effective nuclear repulsion energy (a.u.) 36.6235041955 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0050953702 0.0442695759 0.0000000000 - + -0.0050949507 0.0442700824 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8328,6 +40782,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -8341,14 +41587,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113150690 + Total DFT energy = -152.860113150621 **** WARNING Zero Coefficient **** on atom " O" @@ -8398,7 +41644,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -8417,14 +42455,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8437,7 +42475,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8452,7 +42490,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8461,12 +42499,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -8478,25 +42516,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126281 2.870642 0.000000 0.000003 -0.000031 0.000000 - 2 H 1.532717 3.584526 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117574 1.064630 0.000000 0.000004 0.000035 0.000000 - 4 O 0.114565 -2.632317 0.000000 -0.000007 -0.000026 0.000000 - 5 H -0.780828 -3.255740 -1.443271 0.000002 0.000011 -0.000007 - 6 H -0.780828 -3.255740 1.443271 0.000002 0.000011 0.000007 - + 1 O -0.126282 2.870641 0.000000 0.000003 -0.000031 0.000000 + 2 H 1.532717 3.584524 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117574 1.064629 0.000000 0.000004 0.000036 0.000000 + 4 O 0.114565 -2.632316 0.000000 -0.000007 -0.000026 0.000000 + 5 H -0.780828 -3.255739 -1.443270 0.000002 0.000011 -0.000007 + 6 H -0.780828 -3.255739 1.443270 0.000002 0.000011 0.000007 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.01 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.01 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.86011315 -1.2D-08 0.00003 0.00001 0.00015 0.00037 218.3 +@ 10 -152.86011315 -1.2D-08 0.00003 0.00001 0.00015 0.00037 44.4 ok @@ -8505,7 +42543,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -8513,23 +42551,48 @@ task dft optimize 3 Stretch 3 4 1.95634 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.26355 -0.00001 - 7 Bend 2 1 3 105.59289 0.00000 - 8 Bend 3 4 5 110.18037 -0.00001 - 9 Bend 3 4 6 110.18037 -0.00001 - 10 Bend 5 4 6 105.82476 0.00001 - 11 Torsion 1 3 4 5 58.19946 -0.00000 - 12 Torsion 1 3 4 6 -58.19946 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 6 Bend 1 3 4 172.26354 -0.00001 + 7 Bend 2 1 3 105.59287 0.00000 + 8 Bend 3 4 5 110.18036 -0.00001 + 9 Bend 3 4 6 110.18036 -0.00001 + 10 Bend 5 4 6 105.82473 0.00001 + 11 Torsion 1 3 4 5 58.19944 -0.00000 + 12 Torsion 1 3 4 6 -58.19944 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8573,6 +42636,773 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -8592,12 +43422,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -8616,14 +43446,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8636,7 +43466,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8651,7 +43481,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8667,129 +43497,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 218.3 - Time prior to 1st pass: 218.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 44.6 + Time prior to 1st pass: 44.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131362 -1.89D+02 3.40D-06 2.18D-07 220.5 - d= 0,ls=0.0,diis 2 -152.8601131606 -2.45D-08 1.04D-06 7.63D-09 222.7 - d= 0,ls=0.0,diis 3 -152.8601131609 -2.52D-10 3.15D-07 7.52D-09 224.8 + d= 0,ls=0.0,diis 1 -152.8601131361 -1.89D+02 3.40D-06 2.18D-07 44.9 + d= 0,ls=0.0,diis 2 -152.8601131606 -2.45D-08 1.04D-06 7.63D-09 45.3 + d= 0,ls=0.0,diis 3 -152.8601131608 -2.51D-10 3.15D-07 7.52D-09 45.7 - Total DFT energy = -152.860113160898 - One electron energy = -282.662476410212 - Coulomb energy = 111.778782038518 - Exchange-Corr. energy = -18.599834280273 - Nuclear repulsion energy = 36.623415491070 + Total DFT energy = -152.860113160837 + One electron energy = -282.662487160972 + Coulomb energy = 111.778787392174 + Exchange-Corr. energy = -18.599834313720 + Nuclear repulsion energy = 36.623420921681 - Numeric. integr. density = 19.999999998671 + Numeric. integr. density = 19.999999998669 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00275311 y = 0.05386742 z = 0.00000000 + x = -0.00275308 y = 0.05386746 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.192351469712 -0.176297581175 0.000000000000 - -0.176297581175 8.273474973205 0.000000000000 - 0.000000000000 0.000000000000 282.068524738939 + 282.192190145681 -0.176265355394 0.000000000000 + -0.176265355394 8.273476116758 0.000000000000 + 0.000000000000 0.000000000000 282.068366587442 Line search: - step= 1.00 grad=-9.6D-09 hess=-6.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-9.6D-09 hess=-6.3D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 11 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06680750 1.51917492 0.00000000 - 2 H 1.0000 0.81118072 1.89675175 0.00000000 - 3 H 1.0000 0.06203503 0.56344553 0.00000000 - 4 O 8.0000 0.06056871 -1.39287246 0.00000000 - 5 H 1.0000 -0.41313634 -1.72294193 -0.76374518 - 6 H 1.0000 -0.41313634 -1.72294193 0.76374518 - + 1 O 8.0000 -0.06680767 1.51917452 0.00000000 + 2 H 1.0000 0.81118063 1.89675118 0.00000000 + 3 H 1.0000 0.06203506 0.56344523 0.00000000 + 4 O 8.0000 0.06056891 -1.39287201 0.00000000 + 5 H 1.0000 -0.41313633 -1.72294153 -0.76374509 + 6 H 1.0000 -0.41313633 -1.72294153 0.76374509 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6234154911 + + Effective nuclear repulsion energy (a.u.) 36.6234209217 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0056072842 0.0467388086 0.0000000000 - + -0.0056069159 0.0467394475 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -8839,6 +43668,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -8852,14 +44473,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113160898 + Total DFT energy = -152.860113160837 **** WARNING Zero Coefficient **** on atom " O" @@ -8909,7 +44530,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -8928,14 +45341,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -8948,7 +45361,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -8963,7 +45376,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -8972,12 +45385,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -8990,24 +45403,24 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.126248 2.870824 0.000000 0.000003 -0.000029 0.000000 - 2 H 1.532909 3.584341 0.000000 -0.000004 0.000000 0.000000 - 3 H 0.117229 1.064758 0.000000 0.000003 0.000033 0.000000 - 4 O 0.114458 -2.632147 0.000000 -0.000006 -0.000025 0.000000 - 5 H -0.780714 -3.255888 -1.443269 0.000002 0.000010 -0.000007 - 6 H -0.780714 -3.255888 1.443269 0.000002 0.000010 0.000007 - + 2 H 1.532909 3.584340 0.000000 -0.000004 0.000000 0.000000 + 3 H 0.117229 1.064757 0.000000 0.000003 0.000033 0.000000 + 4 O 0.114459 -2.632146 0.000000 -0.000006 -0.000025 0.000000 + 5 H -0.780714 -3.255887 -1.443269 0.000002 0.000010 -0.000007 + 6 H -0.780714 -3.255887 1.443269 0.000002 0.000010 0.000007 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.00 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.86011316 -1.0D-08 0.00003 0.00001 0.00014 0.00034 234.1 +@ 11 -152.86011316 -1.0D-08 0.00003 0.00001 0.00014 0.00035 47.3 ok @@ -9016,7 +45429,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -9024,23 +45437,23 @@ task dft optimize 3 Stretch 3 4 1.95632 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.27926 -0.00001 - 7 Bend 2 1 3 105.59222 0.00000 + 6 Bend 1 3 4 172.27925 -0.00001 + 7 Bend 2 1 3 105.59219 0.00000 8 Bend 3 4 5 110.18914 -0.00001 9 Bend 3 4 6 110.18914 -0.00001 - 10 Bend 5 4 6 105.82462 0.00001 - 11 Torsion 1 3 4 5 58.20458 -0.00000 - 12 Torsion 1 3 4 6 -58.20458 0.00000 + 10 Bend 5 4 6 105.82459 0.00001 + 11 Torsion 1 3 4 5 58.20457 -0.00000 + 12 Torsion 1 3 4 6 -58.20457 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9090,6 +45503,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -9103,12 +46308,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9127,14 +46332,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9147,7 +46352,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9162,7 +46367,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9178,129 +46383,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 234.1 - Time prior to 1st pass: 234.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 47.5 + Time prior to 1st pass: 47.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131483 -1.89D+02 3.17D-06 1.91D-07 236.3 - d= 0,ls=0.0,diis 2 -152.8601131697 -2.14D-08 9.81D-07 6.76D-09 238.5 - d= 0,ls=0.0,diis 3 -152.8601131699 -2.21D-10 2.98D-07 6.69D-09 240.7 + d= 0,ls=0.0,diis 1 -152.8601131482 -1.89D+02 3.17D-06 1.92D-07 47.9 + d= 0,ls=0.0,diis 2 -152.8601131696 -2.14D-08 9.81D-07 6.76D-09 48.2 + d= 0,ls=0.0,diis 3 -152.8601131698 -2.18D-10 2.98D-07 6.69D-09 48.6 - Total DFT energy = -152.860113169881 - One electron energy = -282.662336024978 - Coulomb energy = 111.778719166070 - Exchange-Corr. energy = -18.599833897601 - Nuclear repulsion energy = 36.623337586627 + Total DFT energy = -152.860113169845 + One electron energy = -282.662346041055 + Coulomb energy = 111.778724154922 + Exchange-Corr. energy = -18.599833928852 + Nuclear repulsion energy = 36.623342645141 - Numeric. integr. density = 19.999999998663 + Numeric. integr. density = 19.999999998661 + + Total iterative time = 1.2s - Total iterative time = 6.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00278274 y = 0.05400517 z = 0.00000000 + x = -0.00278272 y = 0.05400522 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.194976872050 -0.181686148550 0.000000000000 - -0.181686148550 8.273100200415 0.000000000000 - 0.000000000000 0.000000000000 282.070791397524 + 282.194826598643 -0.181656347325 0.000000000000 + -0.181656347325 8.273101250756 0.000000000000 + 0.000000000000 0.000000000000 282.070644066805 Line search: - step= 1.00 grad=-8.4D-09 hess=-5.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.4D-09 hess=-5.6D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 12 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06679075 1.51926553 0.00000000 - 2 H 1.0000 0.81127508 1.89666268 0.00000000 - 3 H 1.0000 0.06186657 0.56350931 0.00000000 - 4 O 8.0000 0.06051427 -1.39278787 0.00000000 - 5 H 1.0000 -0.41308045 -1.72301689 -0.76374445 - 6 H 1.0000 -0.41308045 -1.72301689 0.76374445 - + 1 O 8.0000 -0.06679092 1.51926517 0.00000000 + 2 H 1.0000 0.81127500 1.89666215 0.00000000 + 3 H 1.0000 0.06186658 0.56350904 0.00000000 + 4 O 8.0000 0.06051446 -1.39278745 0.00000000 + 5 H 1.0000 -0.41308043 -1.72301651 -0.76374437 + 6 H 1.0000 -0.41308043 -1.72301651 0.76374437 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6233375866 + + Effective nuclear repulsion energy (a.u.) 36.6233426451 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0061058974 0.0490563521 0.0000000000 - + -0.0061055756 0.0490570977 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9350,6 +46554,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -9363,14 +47359,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113169881 + Total DFT energy = -152.860113169845 **** WARNING Zero Coefficient **** on atom " O" @@ -9420,7 +47416,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -9439,14 +48227,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9459,7 +48247,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9474,7 +48262,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9483,12 +48271,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -9500,25 +48288,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126216 2.870996 0.000000 0.000003 -0.000027 0.000000 - 2 H 1.533088 3.584173 0.000000 -0.000003 0.000000 0.000000 + 1 O -0.126217 2.870995 0.000000 0.000003 -0.000027 0.000000 + 2 H 1.533087 3.584172 0.000000 -0.000003 0.000000 0.000000 3 H 0.116911 1.064878 0.000000 0.000002 0.000031 0.000000 - 4 O 0.114355 -2.631987 0.000000 -0.000005 -0.000024 0.000000 - 5 H -0.780609 -3.256030 -1.443268 0.000002 0.000010 -0.000006 - 6 H -0.780609 -3.256030 1.443268 0.000002 0.000010 0.000006 - + 4 O 0.114356 -2.631987 0.000000 -0.000005 -0.000024 0.000000 + 5 H -0.780609 -3.256029 -1.443268 0.000002 0.000010 -0.000006 + 6 H -0.780609 -3.256029 1.443268 0.000002 0.000010 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.86011317 -9.0D-09 0.00003 0.00001 0.00013 0.00032 250.0 +@ 12 -152.86011317 -9.0D-09 0.00003 0.00001 0.00013 0.00032 50.3 ok @@ -9527,7 +48315,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -9535,23 +48323,23 @@ task dft optimize 3 Stretch 3 4 1.95630 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.29372 -0.00001 - 7 Bend 2 1 3 105.59160 0.00000 + 6 Bend 1 3 4 172.29371 -0.00001 + 7 Bend 2 1 3 105.59158 0.00000 8 Bend 3 4 5 110.19756 -0.00001 9 Bend 3 4 6 110.19756 -0.00001 - 10 Bend 5 4 6 105.82450 0.00001 - 11 Torsion 1 3 4 5 58.20950 -0.00000 - 12 Torsion 1 3 4 6 -58.20950 0.00000 + 10 Bend 5 4 6 105.82447 0.00001 + 11 Torsion 1 3 4 5 58.20949 -0.00000 + 12 Torsion 1 3 4 6 -58.20949 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9601,6 +48389,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -9614,12 +49194,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -9638,14 +49218,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9658,7 +49238,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9673,7 +49253,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9689,129 +49269,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 250.0 - Time prior to 1st pass: 250.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 50.5 + Time prior to 1st pass: 50.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131589 -1.89D+02 2.95D-06 1.68D-07 252.2 - d= 0,ls=0.0,diis 2 -152.8601131777 -1.88D-08 9.26D-07 6.00D-09 254.4 - d= 0,ls=0.0,diis 3 -152.8601131779 -1.87D-10 2.82D-07 5.97D-09 256.5 + d= 0,ls=0.0,diis 1 -152.8601131589 -1.89D+02 2.95D-06 1.68D-07 50.9 + d= 0,ls=0.0,diis 2 -152.8601131777 -1.88D-08 9.26D-07 6.00D-09 51.2 + d= 0,ls=0.0,diis 3 -152.8601131779 -1.88D-10 2.82D-07 5.97D-09 51.6 - Total DFT energy = -152.860113177889 - One electron energy = -282.662203934309 - Coulomb energy = 111.778660405470 - Exchange-Corr. energy = -18.599833543381 - Nuclear repulsion energy = 36.623263894331 + Total DFT energy = -152.860113177896 + One electron energy = -282.662213272479 + Coulomb energy = 111.778665056343 + Exchange-Corr. energy = -18.599833572484 + Nuclear repulsion energy = 36.623268610723 - Numeric. integr. density = 19.999999998643 + Numeric. integr. density = 19.999999998639 + + Total iterative time = 1.1s - Total iterative time = 6.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00281153 y = 0.05413456 z = 0.00000000 + x = -0.00281152 y = 0.05413461 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.197450810096 -0.186893689656 0.000000000000 - -0.186893689656 8.272735211505 0.000000000000 - 0.000000000000 0.000000000000 282.072914090419 + 282.197310740099 -0.186866121032 0.000000000000 + -0.186866121032 8.272736174568 0.000000000000 + 0.000000000000 0.000000000000 282.072776751723 Line search: - step= 1.00 grad=-7.5D-09 hess=-5.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-7.5D-09 hess=-5.9D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 13 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06677482 1.51935047 0.00000000 - 2 H 1.0000 0.81136278 1.89658133 0.00000000 - 3 H 1.0000 0.06171101 0.56356943 0.00000000 - 4 O 8.0000 0.06046172 -1.39270825 0.00000000 - 5 H 1.0000 -0.41302821 -1.72308856 -0.76374383 - 6 H 1.0000 -0.41302821 -1.72308856 0.76374383 - + 1 O 8.0000 -0.06677497 1.51935014 0.00000000 + 2 H 1.0000 0.81136271 1.89658082 0.00000000 + 3 H 1.0000 0.06171102 0.56356919 0.00000000 + 4 O 8.0000 0.06046189 -1.39270785 0.00000000 + 5 H 1.0000 -0.41302819 -1.72308821 -0.76374375 + 6 H 1.0000 -0.41302819 -1.72308821 0.76374375 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6232638943 + + Effective nuclear repulsion energy (a.u.) 36.6232686107 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0065903017 0.0512332053 0.0000000000 - + -0.0065900226 0.0512340383 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -9819,6 +49398,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9843,6 +49428,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -9861,6 +49452,786 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -9874,14 +50245,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113177889 + Total DFT energy = -152.860113177896 **** WARNING Zero Coefficient **** on atom " O" @@ -9931,7 +50302,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -9950,14 +51113,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -9970,7 +51133,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -9985,7 +51148,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -9994,12 +51157,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -10011,25 +51174,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126186 2.871156 0.000000 0.000003 -0.000025 0.000000 - 2 H 1.533253 3.584019 0.000000 -0.000003 -0.000000 0.000000 - 3 H 0.116617 1.064992 0.000000 0.000002 0.000029 0.000000 - 4 O 0.114256 -2.631837 0.000000 -0.000004 -0.000023 0.000000 - 5 H -0.780510 -3.256165 -1.443267 0.000001 0.000010 -0.000006 - 6 H -0.780510 -3.256165 1.443267 0.000001 0.000010 0.000006 - + 1 O -0.126186 2.871155 0.000000 0.000003 -0.000025 0.000000 + 2 H 1.533253 3.584018 0.000000 -0.000003 -0.000000 0.000000 + 3 H 0.116617 1.064991 0.000000 0.000002 0.000029 0.000000 + 4 O 0.114256 -2.631836 0.000000 -0.000004 -0.000023 0.000000 + 5 H -0.780510 -3.256165 -1.443266 0.000001 0.000010 -0.000006 + 6 H -0.780510 -3.256165 1.443266 0.000001 0.000010 0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.86011318 -8.0D-09 0.00002 0.00001 0.00012 0.00029 265.9 +@ 13 -152.86011318 -8.1D-09 0.00002 0.00001 0.00012 0.00029 53.2 ok @@ -10038,7 +51201,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -10046,23 +51209,23 @@ task dft optimize 3 Stretch 3 4 1.95628 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.30703 -0.00001 - 7 Bend 2 1 3 105.59104 0.00000 + 6 Bend 1 3 4 172.30702 -0.00001 + 7 Bend 2 1 3 105.59102 0.00000 8 Bend 3 4 5 110.20561 -0.00001 9 Bend 3 4 6 110.20561 -0.00001 - 10 Bend 5 4 6 105.82439 0.00001 - 11 Torsion 1 3 4 5 58.21422 -0.00000 - 12 Torsion 1 3 4 6 -58.21422 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82437 0.00001 + 11 Torsion 1 3 4 5 58.21421 -0.00000 + 12 Torsion 1 3 4 6 -58.21421 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10106,6 +51269,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10125,12 +52080,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10149,14 +52104,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -10169,7 +52124,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10184,7 +52139,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -10200,129 +52155,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 265.9 - Time prior to 1st pass: 265.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 53.4 + Time prior to 1st pass: 53.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131683 -1.89D+02 2.75D-06 1.48D-07 268.1 - d= 0,ls=0.0,diis 2 -152.8601131848 -1.66D-08 8.75D-07 5.32D-09 270.3 - d= 0,ls=0.0,diis 3 -152.8601131850 -1.64D-10 2.67D-07 5.32D-09 272.4 + d= 0,ls=0.0,diis 1 -152.8601131683 -1.89D+02 2.75D-06 1.48D-07 53.8 + d= 0,ls=0.0,diis 2 -152.8601131848 -1.65D-08 8.75D-07 5.33D-09 54.2 + d= 0,ls=0.0,diis 3 -152.8601131850 -1.64D-10 2.67D-07 5.32D-09 54.5 - Total DFT energy = -152.860113184973 - One electron energy = -282.662079659235 - Coulomb energy = 111.778605272657 - Exchange-Corr. energy = -18.599833197543 - Nuclear repulsion energy = 36.623194399148 + Total DFT energy = -152.860113184984 + One electron energy = -282.662088375488 + Coulomb energy = 111.778609614304 + Exchange-Corr. energy = -18.599833224762 + Nuclear repulsion energy = 36.623198800961 - Numeric. integr. density = 19.999999998634 + Numeric. integr. density = 19.999999998633 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00283948 y = 0.05425616 z = 0.00000000 + x = -0.00283946 y = 0.05425621 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.199783355209 -0.191921026048 0.000000000000 - -0.191921026048 8.272380089273 0.000000000000 - 0.000000000000 0.000000000000 282.074903983015 + 282.199652644219 -0.191895502847 0.000000000000 + -0.191895502847 8.272380973134 0.000000000000 + 0.000000000000 0.000000000000 282.074775808317 Line search: - step= 1.00 grad=-6.6D-09 hess=-4.8D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-6.6D-09 hess=-4.9D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 14 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06675967 1.51943015 0.00000000 - 2 H 1.0000 0.81144438 1.89650696 0.00000000 - 3 H 1.0000 0.06156723 0.56362616 0.00000000 - 4 O 8.0000 0.06041103 -1.39263326 0.00000000 - 5 H 1.0000 -0.41297935 -1.72315706 -0.76374326 - 6 H 1.0000 -0.41297935 -1.72315706 0.76374326 - + 1 O 8.0000 -0.06675981 1.51942984 0.00000000 + 2 H 1.0000 0.81144433 1.89650648 0.00000000 + 3 H 1.0000 0.06156722 0.56362593 0.00000000 + 4 O 8.0000 0.06041119 -1.39263288 0.00000000 + 5 H 1.0000 -0.41297933 -1.72315674 -0.76374319 + 6 H 1.0000 -0.41297933 -1.72315674 0.76374319 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6231943991 + + Effective nuclear repulsion energy (a.u.) 36.6231988010 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0070604167 0.0532790840 0.0000000000 - + -0.0070601762 0.0532799857 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10366,6 +52320,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -10385,14 +53131,51 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113184973 + Total DFT energy = -152.860113184984 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -10442,7 +53225,762 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -10461,14 +53999,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -10481,7 +54019,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10496,7 +54034,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -10505,12 +54043,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -10522,25 +54060,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126157 2.871307 0.000000 0.000003 -0.000023 0.000000 - 2 H 1.533408 3.583878 0.000000 -0.000003 -0.000000 0.000000 + 1 O -0.126158 2.871306 0.000000 0.000003 -0.000023 0.000000 + 2 H 1.533407 3.583878 0.000000 -0.000003 -0.000000 0.000000 3 H 0.116345 1.065099 0.000000 0.000001 0.000027 0.000000 - 4 O 0.114160 -2.631695 0.000000 -0.000003 -0.000022 0.000000 - 5 H -0.780418 -3.256295 -1.443265 0.000001 0.000009 -0.000005 - 6 H -0.780418 -3.256295 1.443265 0.000001 0.000009 0.000005 - + 4 O 0.114161 -2.631695 0.000000 -0.000003 -0.000022 0.000000 + 5 H -0.780418 -3.256294 -1.443265 0.000001 0.000009 -0.000005 + 6 H -0.780418 -3.256294 1.443265 0.000001 0.000009 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.86011318 -7.1D-09 0.00002 0.00001 0.00011 0.00027 281.7 +@ 14 -152.86011318 -7.1D-09 0.00002 0.00001 0.00011 0.00027 56.2 ok @@ -10549,7 +54087,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00000 @@ -10558,38 +54096,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.31929 -0.00001 - 7 Bend 2 1 3 105.59052 0.00000 + 7 Bend 2 1 3 105.59050 0.00000 8 Bend 3 4 5 110.21333 -0.00001 9 Bend 3 4 6 110.21333 -0.00001 - 10 Bend 5 4 6 105.82431 0.00001 - 11 Torsion 1 3 4 5 58.21875 -0.00000 - 12 Torsion 1 3 4 6 -58.21875 0.00000 + 10 Bend 5 4 6 105.82429 0.00001 + 11 Torsion 1 3 4 5 58.21874 -0.00000 + 12 Torsion 1 3 4 6 -58.21874 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10615,14 +54137,822 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -10636,12 +54966,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -10660,14 +54990,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -10680,7 +55010,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -10695,7 +55025,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -10711,129 +55041,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 281.8 - Time prior to 1st pass: 281.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 56.3 + Time prior to 1st pass: 56.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131767 -1.89D+02 2.57D-06 1.30D-07 284.0 - d= 0,ls=0.0,diis 2 -152.8601131912 -1.45D-08 8.27D-07 4.74D-09 286.1 - d= 0,ls=0.0,diis 3 -152.8601131913 -1.38D-10 2.53D-07 4.76D-09 288.3 + d= 0,ls=0.0,diis 1 -152.8601131766 -1.89D+02 2.57D-06 1.30D-07 56.7 + d= 0,ls=0.0,diis 2 -152.8601131911 -1.45D-08 8.27D-07 4.74D-09 57.1 + d= 0,ls=0.0,diis 3 -152.8601131913 -1.42D-10 2.53D-07 4.76D-09 57.5 - Total DFT energy = -152.860113191338 - One electron energy = -282.661962603151 - Coulomb energy = 111.778553589753 - Exchange-Corr. energy = -18.599832869582 - Nuclear repulsion energy = 36.623128691642 + Total DFT energy = -152.860113191281 + One electron energy = -282.661970741759 + Coulomb energy = 111.778557643919 + Exchange-Corr. energy = -18.599832895023 + Nuclear repulsion energy = 36.623132801583 - Numeric. integr. density = 19.999999998633 + Numeric. integr. density = 19.999999998632 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00286655 y = 0.05437052 z = 0.00000000 + x = -0.00286654 y = 0.05437058 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.201983912303 -0.196769662931 0.000000000000 - -0.196769662931 8.272035310872 0.000000000000 - 0.000000000000 0.000000000000 282.076770669749 + 282.201861891549 -0.196746028006 0.000000000000 + -0.196746028006 8.272036121485 0.000000000000 + 0.000000000000 0.000000000000 282.076651005285 Line search: - step= 1.00 grad=-5.9D-09 hess=-5.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.9D-09 hess=-4.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 15 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06674526 1.51950494 0.00000000 - 2 H 1.0000 0.81152037 1.89643893 0.00000000 - 3 H 1.0000 0.06143420 0.56367969 0.00000000 - 4 O 8.0000 0.06036218 -1.39256260 0.00000000 - 5 H 1.0000 -0.41293362 -1.72322254 -0.76374276 - 6 H 1.0000 -0.41293362 -1.72322254 0.76374276 - + 1 O 8.0000 -0.06674539 1.51950465 0.00000000 + 2 H 1.0000 0.81152032 1.89643847 0.00000000 + 3 H 1.0000 0.06143419 0.56367948 0.00000000 + 4 O 8.0000 0.06036233 -1.39256224 0.00000000 + 5 H 1.0000 -0.41293359 -1.72322224 -0.76374269 + 6 H 1.0000 -0.41293359 -1.72322224 0.76374269 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6231286916 + + Effective nuclear repulsion energy (a.u.) 36.6231328016 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0075159059 0.0552031461 0.0000000000 - + -0.0075157006 0.0552041025 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -10883,6 +55212,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -10896,14 +56017,39 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113191338 + Total DFT energy = -152.860113191281 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" @@ -10953,7 +56099,774 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -10972,14 +56885,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -10992,7 +56905,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11007,7 +56920,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11016,12 +56929,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -11033,25 +56946,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126130 2.871448 0.000000 0.000003 -0.000022 0.000000 - 2 H 1.533551 3.583750 0.000000 -0.000003 -0.000000 0.000000 + 1 O -0.126130 2.871447 0.000000 0.000003 -0.000022 0.000000 + 2 H 1.533551 3.583749 0.000000 -0.000002 -0.000000 0.000000 3 H 0.116094 1.065200 0.000000 0.000001 0.000025 0.000000 - 4 O 0.114068 -2.631562 0.000000 -0.000003 -0.000021 0.000000 - 5 H -0.780331 -3.256418 -1.443265 0.000001 0.000009 -0.000005 - 6 H -0.780331 -3.256418 1.443265 0.000001 0.000009 0.000005 - + 4 O 0.114068 -2.631561 0.000000 -0.000003 -0.000021 0.000000 + 5 H -0.780331 -3.256418 -1.443264 0.000001 0.000009 -0.000005 + 6 H -0.780331 -3.256418 1.443264 0.000001 0.000009 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.86011319 -6.4D-09 0.00002 0.00001 0.00011 0.00025 297.5 +@ 15 -152.86011319 -6.3D-09 0.00002 0.00001 0.00011 0.00025 59.1 ok @@ -11060,7 +56973,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -11069,22 +56982,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.33061 -0.00001 - 7 Bend 2 1 3 105.59005 0.00000 + 7 Bend 2 1 3 105.59003 0.00000 8 Bend 3 4 5 110.22071 -0.00001 9 Bend 3 4 6 110.22071 -0.00001 - 10 Bend 5 4 6 105.82423 0.00001 - 11 Torsion 1 3 4 5 58.22309 -0.00000 - 12 Torsion 1 3 4 6 -58.22309 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82421 0.00001 + 11 Torsion 1 3 4 5 58.22308 -0.00000 + 12 Torsion 1 3 4 6 -58.22308 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11134,6 +57047,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -11147,12 +57852,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11171,14 +57876,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11191,7 +57896,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11206,7 +57911,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11222,129 +57927,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 297.6 - Time prior to 1st pass: 297.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 59.3 + Time prior to 1st pass: 59.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131840 -1.89D+02 2.40D-06 1.15D-07 299.8 - d= 0,ls=0.0,diis 2 -152.8601131968 -1.28D-08 7.82D-07 4.22D-09 301.9 - d= 0,ls=0.0,diis 3 -152.8601131969 -1.24D-10 2.40D-07 4.25D-09 304.1 + d= 0,ls=0.0,diis 1 -152.8601131839 -1.89D+02 2.40D-06 1.15D-07 59.7 + d= 0,ls=0.0,diis 2 -152.8601131967 -1.28D-08 7.82D-07 4.22D-09 60.0 + d= 0,ls=0.0,diis 3 -152.8601131968 -1.25D-10 2.40D-07 4.25D-09 60.4 - Total DFT energy = -152.860113196946 - One electron energy = -282.661852323188 - Coulomb energy = 111.778505063202 - Exchange-Corr. energy = -18.599832553957 - Nuclear repulsion energy = 36.623066616997 + Total DFT energy = -152.860113196830 + One electron energy = -282.661859931515 + Coulomb energy = 111.778508853457 + Exchange-Corr. energy = -18.599832577747 + Nuclear repulsion energy = 36.623070458975 - Numeric. integr. density = 19.999999998630 + Numeric. integr. density = 19.999999998629 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00289275 y = 0.05447814 z = 0.00000000 + x = -0.00289274 y = 0.05447820 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.204060931417 -0.201441834919 0.000000000000 - -0.201441834919 8.271700977728 0.000000000000 - 0.000000000000 0.000000000000 282.078523100955 + 282.203946881361 -0.201419928526 0.000000000000 + -0.201419928526 8.271701721553 0.000000000000 + 0.000000000000 0.000000000000 282.078411241534 Line search: - step= 1.00 grad=-5.2D-09 hess=-3.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-5.2D-09 hess=-3.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 16 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06673155 1.51957519 0.00000000 - 2 H 1.0000 0.81159120 1.89637664 0.00000000 - 3 H 1.0000 0.06131102 0.56373023 0.00000000 - 4 O 8.0000 0.06031515 -1.39249598 0.00000000 - 5 H 1.0000 -0.41289077 -1.72328510 -0.76374232 - 6 H 1.0000 -0.41289077 -1.72328510 0.76374232 - + 1 O 8.0000 -0.06673167 1.51957493 0.00000000 + 2 H 1.0000 0.81159116 1.89637621 0.00000000 + 3 H 1.0000 0.06131100 0.56373004 0.00000000 + 4 O 8.0000 0.06031529 -1.39249564 0.00000000 + 5 H 1.0000 -0.41289075 -1.72328483 -0.76374226 + 6 H 1.0000 -0.41289075 -1.72328483 0.76374226 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6230666170 + + Effective nuclear repulsion energy (a.u.) 36.6230704590 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0079567368 0.0570136905 0.0000000000 - + -0.0079565633 0.0570146875 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11352,6 +58056,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -11389,6 +58111,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -11407,14 +58903,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113196946 + Total DFT energy = -152.860113196830 **** WARNING Zero Coefficient **** on atom " O" @@ -11464,7 +58960,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -11483,14 +59771,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11503,7 +59791,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11518,7 +59806,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11527,12 +59815,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -11544,25 +59832,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126104 2.871581 0.000000 0.000003 -0.000020 0.000000 - 2 H 1.533685 3.583632 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115861 1.065296 0.000000 0.000000 0.000023 0.000000 - 4 O 0.113979 -2.631436 0.000000 -0.000002 -0.000020 0.000000 - 5 H -0.780250 -3.256537 -1.443264 0.000001 0.000008 -0.000005 - 6 H -0.780250 -3.256537 1.443264 0.000001 0.000008 0.000005 - + 1 O -0.126105 2.871580 0.000000 0.000003 -0.000020 0.000000 + 2 H 1.533685 3.583631 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115861 1.065295 0.000000 0.000000 0.000023 0.000000 + 4 O 0.113979 -2.631435 0.000000 -0.000002 -0.000020 0.000000 + 5 H -0.780250 -3.256536 -1.443264 0.000001 0.000008 -0.000005 + 6 H -0.780250 -3.256536 1.443264 0.000001 0.000008 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.86011320 -5.6D-09 0.00002 0.00001 0.00010 0.00023 313.3 +@ 16 -152.86011320 -5.5D-09 0.00002 0.00001 0.00010 0.00023 62.0 ok @@ -11571,7 +59859,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -11579,23 +59867,23 @@ task dft optimize 3 Stretch 3 4 1.95623 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.34106 -0.00000 - 7 Bend 2 1 3 105.58961 0.00000 + 6 Bend 1 3 4 172.34105 -0.00000 + 7 Bend 2 1 3 105.58959 0.00000 8 Bend 3 4 5 110.22778 -0.00001 9 Bend 3 4 6 110.22778 -0.00001 - 10 Bend 5 4 6 105.82417 0.00000 - 11 Torsion 1 3 4 5 58.22726 -0.00000 - 12 Torsion 1 3 4 6 -58.22726 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82415 0.00000 + 11 Torsion 1 3 4 5 58.22725 -0.00000 + 12 Torsion 1 3 4 6 -58.22725 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11645,6 +59933,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -11658,12 +60738,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -11682,14 +60762,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -11702,7 +60782,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -11717,7 +60797,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -11733,129 +60813,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 313.4 - Time prior to 1st pass: 313.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 62.2 + Time prior to 1st pass: 62.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131905 -1.89D+02 2.24D-06 1.02D-07 315.6 - d= 0,ls=0.0,diis 2 -152.8601132019 -1.13D-08 7.39D-07 3.76D-09 317.7 - d= 0,ls=0.0,diis 3 -152.8601132020 -1.09D-10 2.28D-07 3.80D-09 319.9 + d= 0,ls=0.0,diis 1 -152.8601131905 -1.89D+02 2.24D-06 1.02D-07 62.6 + d= 0,ls=0.0,diis 2 -152.8601132018 -1.13D-08 7.40D-07 3.76D-09 62.9 + d= 0,ls=0.0,diis 3 -152.8601132019 -1.08D-10 2.28D-07 3.80D-09 63.3 - Total DFT energy = -152.860113201979 - One electron energy = -282.661748343672 - Coulomb energy = 111.778459489408 - Exchange-Corr. energy = -18.599832252826 - Nuclear repulsion energy = 36.623007905110 + Total DFT energy = -152.860113201922 + One electron energy = -282.661755459227 + Coulomb energy = 111.778463034470 + Exchange-Corr. energy = -18.599832275136 + Nuclear repulsion energy = 36.623011497971 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00291808 y = 0.05457946 z = 0.00000000 + x = -0.00291807 y = 0.05457952 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.206022410248 -0.205940313277 0.000000000000 - -0.205940313277 8.271377263148 0.000000000000 - 0.000000000000 0.000000000000 282.080169445359 + 282.205915782458 -0.205920010313 0.000000000000 + -0.205920010313 8.271377944815 0.000000000000 + 0.000000000000 0.000000000000 282.080064854392 Line search: - step= 1.00 grad=-4.6D-09 hess=-3.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.6D-09 hess=-4.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 17 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06671851 1.51964122 0.00000000 - 2 H 1.0000 0.81165727 1.89631956 0.00000000 - 3 H 1.0000 0.06119684 0.56377797 0.00000000 - 4 O 8.0000 0.06026990 -1.39243314 0.00000000 - 5 H 1.0000 -0.41285061 -1.72334487 -0.76374193 - 6 H 1.0000 -0.41285061 -1.72334487 0.76374193 - + 1 O 8.0000 -0.06671863 1.51964098 0.00000000 + 2 H 1.0000 0.81165724 1.89631915 0.00000000 + 3 H 1.0000 0.06119681 0.56377779 0.00000000 + 4 O 8.0000 0.06027003 -1.39243282 0.00000000 + 5 H 1.0000 -0.41285059 -1.72334461 -0.76374187 + 6 H 1.0000 -0.41285059 -1.72334461 0.76374187 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6230079051 + + Effective nuclear repulsion energy (a.u.) 36.6230114980 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0083828541 0.0587184299 0.0000000000 - + -0.0083827099 0.0587194577 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -11905,6 +60984,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -11918,14 +61789,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113201979 + Total DFT energy = -152.860113201922 **** WARNING Zero Coefficient **** on atom " O" @@ -11975,7 +61846,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -11994,14 +62657,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12014,7 +62677,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12029,7 +62692,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12038,12 +62701,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -12055,25 +62718,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126080 2.871706 0.000000 0.000003 -0.000019 0.000000 + 1 O -0.126080 2.871705 0.000000 0.000003 -0.000019 0.000000 2 H 1.533810 3.583524 0.000000 -0.000002 -0.000000 0.000000 3 H 0.115645 1.065386 0.000000 -0.000000 0.000022 0.000000 - 4 O 0.113894 -2.631317 0.000000 -0.000002 -0.000019 0.000000 - 5 H -0.780175 -3.256650 -1.443263 0.000001 0.000008 -0.000005 - 6 H -0.780175 -3.256650 1.443263 0.000001 0.000008 0.000005 - + 4 O 0.113894 -2.631316 0.000000 -0.000002 -0.000019 0.000000 + 5 H -0.780174 -3.256649 -1.443263 0.000001 0.000008 -0.000005 + 6 H -0.780174 -3.256649 1.443263 0.000001 0.000008 0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.86011320 -5.0D-09 0.00002 0.00001 0.00009 0.00022 329.1 +@ 17 -152.86011320 -5.1D-09 0.00002 0.00001 0.00009 0.00022 64.9 ok @@ -12082,7 +62745,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -12091,22 +62754,47 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.35071 -0.00000 - 7 Bend 2 1 3 105.58921 0.00000 - 8 Bend 3 4 5 110.23453 -0.00001 - 9 Bend 3 4 6 110.23453 -0.00001 - 10 Bend 5 4 6 105.82411 0.00000 + 7 Bend 2 1 3 105.58919 0.00000 + 8 Bend 3 4 5 110.23454 -0.00001 + 9 Bend 3 4 6 110.23454 -0.00001 + 10 Bend 5 4 6 105.82410 0.00000 11 Torsion 1 3 4 5 58.23124 -0.00000 12 Torsion 1 3 4 6 -58.23124 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12156,6 +62844,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -12169,12 +63624,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12193,14 +63648,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12213,7 +63668,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12228,7 +63683,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12244,129 +63699,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 329.1 - Time prior to 1st pass: 329.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 65.1 + Time prior to 1st pass: 65.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601131964 -1.89D+02 2.10D-06 9.02D-08 331.3 - d= 0,ls=0.0,diis 2 -152.8601132064 -1.00D-08 7.00D-07 3.35D-09 333.5 - d= 0,ls=0.0,diis 3 -152.8601132065 -9.40D-11 2.16D-07 3.41D-09 335.6 + d= 0,ls=0.0,diis 1 -152.8601131963 -1.89D+02 2.10D-06 9.02D-08 65.5 + d= 0,ls=0.0,diis 2 -152.8601132063 -1.00D-08 7.00D-07 3.35D-09 65.8 + d= 0,ls=0.0,diis 3 -152.8601132064 -9.46D-11 2.16D-07 3.41D-09 66.2 - Total DFT energy = -152.860113206507 - One electron energy = -282.661650269495 - Coulomb energy = 111.778416650171 - Exchange-Corr. energy = -18.599831964395 - Nuclear repulsion energy = 36.622952377212 + Total DFT energy = -152.860113206416 + One electron energy = -282.661656935944 + Coulomb energy = 111.778419971749 + Exchange-Corr. energy = -18.599831985291 + Nuclear repulsion energy = 36.622955743069 - Numeric. integr. density = 19.999999998607 + Numeric. integr. density = 19.999999998606 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00294254 y = 0.05467492 z = 0.00000000 + x = -0.00294253 y = 0.05467498 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.207875570939 -0.210268333075 0.000000000000 - -0.210268333075 8.271064185091 0.000000000000 - 0.000000000000 0.000000000000 282.081717137993 + 282.207775687074 -0.210249484510 0.000000000000 + -0.210249484510 8.271064810905 0.000000000000 + 0.000000000000 0.000000000000 282.081619150233 Line search: - step= 1.00 grad=-4.1D-09 hess=-3.8D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-4.1D-09 hess=-3.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 18 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06670611 1.51970332 0.00000000 - 2 H 1.0000 0.81171895 1.89626720 0.00000000 - 3 H 1.0000 0.06109091 0.56382309 0.00000000 - 4 O 8.0000 0.06022639 -1.39237383 0.00000000 - 5 H 1.0000 -0.41281294 -1.72340195 -0.76374159 - 6 H 1.0000 -0.41281294 -1.72340195 0.76374159 - + 1 O 8.0000 -0.06670622 1.51970310 0.00000000 + 2 H 1.0000 0.81171893 1.89626682 0.00000000 + 3 H 1.0000 0.06109088 0.56382292 0.00000000 + 4 O 8.0000 0.06022651 -1.39237353 0.00000000 + 5 H 1.0000 -0.41281291 -1.72340172 -0.76374153 + 6 H 1.0000 -0.41281291 -1.72340172 0.76374153 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6229523772 + + Effective nuclear repulsion energy (a.u.) 36.6229557431 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0087943362 0.0603244315 0.0000000000 - + -0.0087942181 0.0603254779 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12416,6 +63870,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -12429,14 +64675,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113206507 + Total DFT energy = -152.860113206416 **** WARNING Zero Coefficient **** on atom " O" @@ -12445,6 +64691,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -12481,12 +64757,774 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -12505,14 +65543,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12525,7 +65563,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12540,7 +65578,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12549,12 +65587,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -12566,25 +65604,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.126056 2.871823 0.000000 0.000003 -0.000018 0.000000 + 1 O -0.126056 2.871822 0.000000 0.000003 -0.000018 0.000000 2 H 1.533926 3.583425 0.000000 -0.000002 -0.000000 0.000000 3 H 0.115445 1.065471 0.000000 -0.000000 0.000021 0.000000 - 4 O 0.113811 -2.631205 0.000000 -0.000002 -0.000018 0.000000 + 4 O 0.113812 -2.631204 0.000000 -0.000001 -0.000018 0.000000 5 H -0.780103 -3.256757 -1.443262 0.000000 0.000008 -0.000004 6 H -0.780103 -3.256757 1.443262 0.000000 0.000008 0.000004 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.86011321 -4.5D-09 0.00002 0.00001 0.00009 0.00020 344.8 +@ 18 -152.86011321 -4.5D-09 0.00002 0.00001 0.00009 0.00020 67.8 ok @@ -12593,7 +65631,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -12602,33 +65640,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.35964 -0.00000 - 7 Bend 2 1 3 105.58884 0.00000 + 7 Bend 2 1 3 105.58883 0.00000 8 Bend 3 4 5 110.24100 -0.00001 9 Bend 3 4 6 110.24100 -0.00001 - 10 Bend 5 4 6 105.82407 0.00000 - 11 Torsion 1 3 4 5 58.23507 -0.00000 - 12 Torsion 1 3 4 6 -58.23507 0.00000 + 10 Bend 5 4 6 105.82405 0.00000 + 11 Torsion 1 3 4 5 58.23506 -0.00000 + 12 Torsion 1 3 4 6 -58.23506 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12665,6 +65692,809 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -12680,12 +66510,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -12704,14 +66534,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -12724,7 +66554,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -12739,7 +66569,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -12755,129 +66585,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 344.9 - Time prior to 1st pass: 344.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 68.0 + Time prior to 1st pass: 68.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132016 -1.89D+02 1.97D-06 7.99D-08 347.1 - d= 0,ls=0.0,diis 2 -152.8601132105 -8.91D-09 6.62D-07 3.00D-09 349.3 - d= 0,ls=0.0,diis 3 -152.8601132105 -8.09D-11 2.05D-07 3.05D-09 351.4 + d= 0,ls=0.0,diis 1 -152.8601132016 -1.89D+02 1.97D-06 7.99D-08 68.4 + d= 0,ls=0.0,diis 2 -152.8601132104 -8.88D-09 6.62D-07 3.00D-09 68.7 + d= 0,ls=0.0,diis 3 -152.8601132105 -8.27D-11 2.05D-07 3.05D-09 69.1 - Total DFT energy = -152.860113210537 - One electron energy = -282.661557710112 - Coulomb energy = 111.778376360945 - Exchange-Corr. energy = -18.599831688874 - Nuclear repulsion energy = 36.622899827505 + Total DFT energy = -152.860113210521 + One electron energy = -282.661563950730 + Coulomb energy = 111.778379470404 + Exchange-Corr. energy = -18.599831708436 + Nuclear repulsion energy = 36.622902978240 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00296613 y = 0.05476490 z = 0.00000000 + x = -0.00296612 y = 0.05476496 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.209627202277 -0.214429508548 0.000000000000 - -0.214429508548 8.270761747327 0.000000000000 - 0.000000000000 0.000000000000 282.083173038397 + 282.209533720360 -0.214412022213 0.000000000000 + -0.214412022213 8.270762320934 0.000000000000 + 0.000000000000 0.000000000000 282.083081321460 Line search: - step= 1.00 grad=-3.7D-09 hess=-3.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-3.7D-09 hess=-3.9D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 19 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06669431 1.51976177 0.00000000 - 2 H 1.0000 0.81177659 1.89621915 0.00000000 - 3 H 1.0000 0.06099255 0.56386574 0.00000000 - 4 O 8.0000 0.06018458 -1.39231784 0.00000000 - 5 H 1.0000 -0.41277757 -1.72345647 -0.76374128 - 6 H 1.0000 -0.41277757 -1.72345647 0.76374128 - + 1 O 8.0000 -0.06669441 1.51976156 0.00000000 + 2 H 1.0000 0.81177657 1.89621879 0.00000000 + 3 H 1.0000 0.06099252 0.56386558 0.00000000 + 4 O 8.0000 0.06018469 -1.39231755 0.00000000 + 5 H 1.0000 -0.41277755 -1.72345625 -0.76374123 + 6 H 1.0000 -0.41277755 -1.72345625 0.76374123 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6228998275 + + Effective nuclear repulsion energy (a.u.) 36.6229029782 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0091912942 0.0618382410 0.0000000000 - + -0.0091911999 0.0618393008 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -12927,6 +66756,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -12940,14 +67561,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113210537 + Total DFT energy = -152.860113210521 **** WARNING Zero Coefficient **** on atom " O" @@ -12997,7 +67618,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -13016,14 +68429,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13036,7 +68449,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13051,7 +68464,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13060,12 +68473,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -13078,24 +68491,24 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.126034 2.871933 0.000000 0.000003 -0.000017 0.000000 - 2 H 1.534035 3.583335 0.000000 -0.000002 -0.000000 0.000000 - 3 H 0.115259 1.065552 0.000000 -0.000001 0.000019 0.000000 - 4 O 0.113732 -2.631099 0.000000 -0.000001 -0.000017 0.000000 - 5 H -0.780037 -3.256860 -1.443262 0.000000 0.000007 -0.000004 - 6 H -0.780037 -3.256860 1.443262 0.000000 0.000007 0.000004 - + 2 H 1.534035 3.583334 0.000000 -0.000002 -0.000000 0.000000 + 3 H 0.115259 1.065551 0.000000 -0.000001 0.000019 0.000000 + 4 O 0.113733 -2.631099 0.000000 -0.000001 -0.000017 0.000000 + 5 H -0.780036 -3.256860 -1.443262 0.000000 0.000007 -0.000004 + 6 H -0.780036 -3.256860 1.443262 0.000000 0.000007 0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.86011321 -4.0D-09 0.00002 0.00001 0.00008 0.00019 360.6 +@ 19 -152.86011321 -4.1D-09 0.00002 0.00001 0.00008 0.00019 70.8 ok @@ -13104,7 +68517,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -13113,22 +68526,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.36791 -0.00000 - 7 Bend 2 1 3 105.58850 0.00000 - 8 Bend 3 4 5 110.24717 -0.00001 - 9 Bend 3 4 6 110.24717 -0.00001 - 10 Bend 5 4 6 105.82403 0.00000 + 7 Bend 2 1 3 105.58849 0.00000 + 8 Bend 3 4 5 110.24718 -0.00001 + 9 Bend 3 4 6 110.24718 -0.00001 + 10 Bend 5 4 6 105.82402 0.00000 11 Torsion 1 3 4 5 58.23872 -0.00000 12 Torsion 1 3 4 6 -58.23872 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13178,6 +68591,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -13191,12 +69396,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13215,14 +69420,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13235,7 +69440,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13250,7 +69455,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13266,129 +69471,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 360.7 - Time prior to 1st pass: 360.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 70.9 + Time prior to 1st pass: 70.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132062 -1.89D+02 1.84D-06 7.10D-08 362.9 - d= 0,ls=0.0,diis 2 -152.8601132141 -7.89D-09 6.27D-07 2.68D-09 365.0 - d= 0,ls=0.0,diis 3 -152.8601132142 -7.36D-11 1.94D-07 2.74D-09 367.2 + d= 0,ls=0.0,diis 1 -152.8601132061 -1.89D+02 1.84D-06 7.10D-08 71.3 + d= 0,ls=0.0,diis 2 -152.8601132140 -7.90D-09 6.27D-07 2.68D-09 71.7 + d= 0,ls=0.0,diis 3 -152.8601132141 -7.30D-11 1.94D-07 2.74D-09 72.0 - Total DFT energy = -152.860113214188 - One electron energy = -282.661470310585 - Coulomb energy = 111.778338439934 - Exchange-Corr. energy = -18.599831425405 - Nuclear repulsion energy = 36.622850081869 + Total DFT energy = -152.860113214060 + One electron energy = -282.661476164504 + Coulomb energy = 111.778341357146 + Exchange-Corr. energy = -18.599831443779 + Nuclear repulsion energy = 36.622853037076 - Numeric. integr. density = 19.999999998596 + Numeric. integr. density = 19.999999998595 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00298887 y = 0.05484975 z = 0.00000000 + x = -0.00298887 y = 0.05484982 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.211283667240 -0.218427778862 0.000000000000 - -0.218427778862 8.270469876185 0.000000000000 - 0.000000000000 0.000000000000 282.084543553358 + 282.211195993185 -0.218411530400 0.000000000000 + -0.218411530400 8.270470402608 0.000000000000 + 0.000000000000 0.000000000000 282.084457524018 Line search: - step= 1.00 grad=-3.3D-09 hess=-3.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-3.3D-09 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 20 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06668309 1.51981680 0.00000000 - 2 H 1.0000 0.81183049 1.89617500 0.00000000 - 3 H 1.0000 0.06090114 0.56390607 0.00000000 - 4 O 8.0000 0.06014443 -1.39226494 0.00000000 - 5 H 1.0000 -0.41274435 -1.72350853 -0.76374101 - 6 H 1.0000 -0.41274435 -1.72350853 0.76374101 - + 1 O 8.0000 -0.06668318 1.51981661 0.00000000 + 2 H 1.0000 0.81183047 1.89617466 0.00000000 + 3 H 1.0000 0.06090110 0.56390593 0.00000000 + 4 O 8.0000 0.06014453 -1.39226467 0.00000000 + 5 H 1.0000 -0.41274433 -1.72350832 -0.76374096 + 6 H 1.0000 -0.41274433 -1.72350832 0.76374096 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6228500819 + + Effective nuclear repulsion energy (a.u.) 36.6228530371 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0095739098 0.0632658913 0.0000000000 - + -0.0095738365 0.0632669551 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13438,6 +69642,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -13451,14 +70447,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113214188 + Total DFT energy = -152.860113214060 **** WARNING Zero Coefficient **** on atom " O" @@ -13508,7 +70504,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -13527,14 +71315,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13547,7 +71335,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13562,7 +71350,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13571,12 +71359,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -13591,22 +71379,22 @@ task dft optimize 1 O -0.126013 2.872037 0.000000 0.000003 -0.000016 0.000000 2 H 1.534137 3.583251 0.000000 -0.000002 -0.000000 0.000000 3 H 0.115086 1.065628 0.000000 -0.000001 0.000018 0.000000 - 4 O 0.113656 -2.630999 0.000000 -0.000001 -0.000016 0.000000 - 5 H -0.779974 -3.256959 -1.443261 0.000000 0.000007 -0.000004 - 6 H -0.779974 -3.256959 1.443261 0.000000 0.000007 0.000004 - + 4 O 0.113657 -2.630999 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779974 -3.256958 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779974 -3.256958 1.443261 0.000000 0.000007 0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.86011321 -3.7D-09 0.00002 0.00001 0.00008 0.00017 376.3 +@ 20 -152.86011321 -3.5D-09 0.00002 0.00001 0.00008 0.00017 73.7 ok @@ -13615,7 +71403,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -13624,22 +71412,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.37557 -0.00000 - 7 Bend 2 1 3 105.58819 0.00000 + 7 Bend 2 1 3 105.58818 0.00000 8 Bend 3 4 5 110.25308 -0.00001 9 Bend 3 4 6 110.25308 -0.00001 - 10 Bend 5 4 6 105.82400 0.00000 - 11 Torsion 1 3 4 5 58.24223 -0.00000 - 12 Torsion 1 3 4 6 -58.24223 0.00000 + 10 Bend 5 4 6 105.82399 0.00000 + 11 Torsion 1 3 4 5 58.24222 -0.00000 + 12 Torsion 1 3 4 6 -58.24222 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13689,6 +71477,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -13702,12 +72282,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -13726,14 +72306,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -13746,7 +72326,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -13761,7 +72341,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -13777,129 +72357,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 376.4 - Time prior to 1st pass: 376.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 73.8 + Time prior to 1st pass: 73.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132104 -1.89D+02 1.73D-06 6.31D-08 378.6 - d= 0,ls=0.0,diis 2 -152.8601132174 -7.00D-09 5.94D-07 2.40D-09 380.8 - d= 0,ls=0.0,diis 3 -152.8601132175 -6.59D-11 1.84D-07 2.46D-09 382.9 + d= 0,ls=0.0,diis 1 -152.8601132103 -1.89D+02 1.73D-06 6.31D-08 74.2 + d= 0,ls=0.0,diis 2 -152.8601132173 -6.97D-09 5.94D-07 2.40D-09 74.6 + d= 0,ls=0.0,diis 3 -152.8601132174 -6.43D-11 1.84D-07 2.46D-09 74.9 - Total DFT energy = -152.860113217459 - One electron energy = -282.661387749684 - Coulomb energy = 111.778302731791 - Exchange-Corr. energy = -18.599831173752 - Nuclear repulsion energy = 36.622802974186 + Total DFT energy = -152.860113217381 + One electron energy = -282.661393237920 + Coulomb energy = 111.778305466722 + Exchange-Corr. energy = -18.599831190982 + Nuclear repulsion energy = 36.622805744800 - Numeric. integr. density = 19.999999998587 + Numeric. integr. density = 19.999999998585 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00301077 y = 0.05492982 z = 0.00000000 + x = -0.00301077 y = 0.05492988 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.212850664105 -0.222267275116 0.000000000000 - -0.222267275116 8.270188469602 0.000000000000 - 0.000000000000 0.000000000000 282.085834354341 + 282.212768486086 -0.222252184809 0.000000000000 + -0.222252184809 8.270188951821 0.000000000000 + 0.000000000000 0.000000000000 282.085753708959 Line search: - step= 1.00 grad=-3.0D-09 hess=-2.9D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-3.0D-09 hess=-3.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 21 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06667241 1.51986865 0.00000000 - 2 H 1.0000 0.81188093 1.89613440 0.00000000 - 3 H 1.0000 0.06081610 0.56394423 0.00000000 - 4 O 8.0000 0.06010590 -1.39221496 0.00000000 - 5 H 1.0000 -0.41271313 -1.72355822 -0.76374077 - 6 H 1.0000 -0.41271313 -1.72355822 0.76374077 - + 1 O 8.0000 -0.06667249 1.51986847 0.00000000 + 2 H 1.0000 0.81188092 1.89613408 0.00000000 + 3 H 1.0000 0.06081606 0.56394410 0.00000000 + 4 O 8.0000 0.06010599 -1.39221470 0.00000000 + 5 H 1.0000 -0.41271310 -1.72355804 -0.76374073 + 6 H 1.0000 -0.41271310 -1.72355804 0.76374073 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6228029742 + + Effective nuclear repulsion energy (a.u.) 36.6228057448 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0099423990 0.0646129580 0.0000000000 - + -0.0099423450 0.0646140214 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -13907,45 +72486,837 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -13962,14 +73333,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113217459 + Total DFT energy = -152.860113217381 **** WARNING Zero Coefficient **** on atom " O" @@ -13978,6 +73349,36 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14014,12 +73415,774 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -14038,14 +74201,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -14058,7 +74221,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14073,7 +74236,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -14082,12 +74245,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -14102,22 +74265,22 @@ task dft optimize 1 O -0.125993 2.872135 0.000000 0.000003 -0.000015 0.000000 2 H 1.534232 3.583174 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114926 1.065700 0.000000 -0.000001 0.000017 0.000000 - 4 O 0.113584 -2.630905 0.000000 -0.000001 -0.000016 0.000000 - 5 H -0.779915 -3.257053 -1.443261 0.000000 0.000007 -0.000004 - 6 H -0.779915 -3.257053 1.443261 0.000000 0.000007 0.000004 - + 4 O 0.113584 -2.630904 0.000000 -0.000001 -0.000016 0.000000 + 5 H -0.779915 -3.257052 -1.443261 0.000000 0.000007 -0.000004 + 6 H -0.779915 -3.257052 1.443261 0.000000 0.000007 0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -152.86011322 -3.3D-09 0.00001 0.00000 0.00007 0.00016 392.2 +@ 21 -152.86011322 -3.3D-09 0.00001 0.00000 0.00007 0.00016 76.6 ok ok @@ -14126,7 +74289,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -14135,22 +74298,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.38268 -0.00000 - 7 Bend 2 1 3 105.58790 0.00000 - 8 Bend 3 4 5 110.25872 -0.00001 - 9 Bend 3 4 6 110.25872 -0.00001 - 10 Bend 5 4 6 105.82398 0.00000 - 11 Torsion 1 3 4 5 58.24558 -0.00000 - 12 Torsion 1 3 4 6 -58.24558 0.00000 + 7 Bend 2 1 3 105.58789 0.00000 + 8 Bend 3 4 5 110.25873 -0.00001 + 9 Bend 3 4 6 110.25873 -0.00001 + 10 Bend 5 4 6 105.82397 0.00000 + 11 Torsion 1 3 4 5 58.24557 -0.00000 + 12 Torsion 1 3 4 6 -58.24557 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14200,6 +74363,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -14213,12 +75168,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14237,14 +75192,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -14257,7 +75212,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14272,7 +75227,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -14288,129 +75243,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 392.2 - Time prior to 1st pass: 392.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 76.7 + Time prior to 1st pass: 76.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132141 -1.89D+02 1.63D-06 5.61D-08 394.4 - d= 0,ls=0.0,diis 2 -152.8601132203 -6.21D-09 5.63D-07 2.15D-09 396.6 - d= 0,ls=0.0,diis 3 -152.8601132204 -5.43D-11 1.75D-07 2.21D-09 398.7 + d= 0,ls=0.0,diis 1 -152.8601132140 -1.89D+02 1.63D-06 5.61D-08 77.1 + d= 0,ls=0.0,diis 2 -152.8601132203 -6.20D-09 5.63D-07 2.15D-09 77.5 + d= 0,ls=0.0,diis 3 -152.8601132203 -5.69D-11 1.75D-07 2.21D-09 77.8 - Total DFT energy = -152.860113220393 - One electron energy = -282.661309721235 - Coulomb energy = 111.778269084502 - Exchange-Corr. energy = -18.599830933342 - Nuclear repulsion energy = 36.622758349683 + Total DFT energy = -152.860113220311 + One electron energy = -282.661314873880 + Coulomb energy = 111.778271652659 + Exchange-Corr. energy = -18.599830949562 + Nuclear repulsion energy = 36.622760950472 - Numeric. integr. density = 19.999999998602 + Numeric. integr. density = 19.999999998601 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00303185 y = 0.05500540 z = 0.00000000 + x = -0.00303185 y = 0.05500547 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.214333672464 -0.225952336687 0.000000000000 - -0.225952336687 8.269917380776 0.000000000000 - 0.000000000000 0.000000000000 282.087050858259 + 282.214256534352 -0.225938304836 0.000000000000 + -0.225938304836 8.269917823156 0.000000000000 + 0.000000000000 0.000000000000 282.086975149548 Line search: step= 1.00 grad=-2.7D-09 hess=-2.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 22 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06666224 1.51991753 0.00000000 - 2 H 1.0000 0.81192817 1.89609704 0.00000000 - 3 H 1.0000 0.06073693 0.56398034 0.00000000 - 4 O 8.0000 0.06006893 -1.39216770 0.00000000 - 5 H 1.0000 -0.41268376 -1.72360566 -0.76374057 - 6 H 1.0000 -0.41268376 -1.72360566 0.76374057 - + 1 O 8.0000 -0.06666232 1.51991736 0.00000000 + 2 H 1.0000 0.81192816 1.89609673 0.00000000 + 3 H 1.0000 0.06073688 0.56398022 0.00000000 + 4 O 8.0000 0.06006901 -1.39216746 0.00000000 + 5 H 1.0000 -0.41268373 -1.72360549 -0.76374052 + 6 H 1.0000 -0.41268373 -1.72360549 0.76374052 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6227583497 + + Effective nuclear repulsion energy (a.u.) 36.6227609505 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0102970207 0.0658845986 0.0000000000 - + -0.0102969834 0.0658856557 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14430,12 +75384,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14457,6 +75405,804 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -14473,14 +76219,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113220393 + Total DFT energy = -152.860113220311 **** WARNING Zero Coefficient **** on atom " O" @@ -14530,7 +76276,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -14549,14 +77087,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -14569,7 +77107,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14584,7 +77122,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -14593,12 +77131,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -14610,25 +77148,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125973 2.872228 0.000000 0.000003 -0.000014 0.000000 - 2 H 1.534322 3.583104 0.000000 -0.000001 -0.000000 0.000000 + 1 O -0.125974 2.872227 0.000000 0.000003 -0.000014 0.000000 + 2 H 1.534322 3.583103 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114776 1.065768 0.000000 -0.000001 0.000016 0.000000 4 O 0.113514 -2.630815 0.000000 -0.000000 -0.000015 0.000000 5 H -0.779859 -3.257142 -1.443260 -0.000000 0.000006 -0.000003 6 H -0.779859 -3.257142 1.443260 -0.000000 0.000006 0.000003 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -152.86011322 -2.9D-09 0.00001 0.00000 0.00007 0.00015 407.9 +@ 22 -152.86011322 -2.9D-09 0.00001 0.00000 0.00007 0.00015 79.5 ok ok @@ -14637,7 +77175,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -14646,22 +77184,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.38927 -0.00000 - 7 Bend 2 1 3 105.58763 0.00000 + 7 Bend 2 1 3 105.58762 0.00000 8 Bend 3 4 5 110.26412 -0.00000 9 Bend 3 4 6 110.26412 -0.00000 - 10 Bend 5 4 6 105.82396 0.00000 + 10 Bend 5 4 6 105.82395 0.00000 11 Torsion 1 3 4 5 58.24878 -0.00000 12 Torsion 1 3 4 6 -58.24878 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14711,6 +77249,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -14724,12 +78054,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -14748,14 +78078,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -14768,7 +78098,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -14783,7 +78113,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -14799,129 +78129,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 407.9 - Time prior to 1st pass: 407.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 79.7 + Time prior to 1st pass: 79.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132175 -1.89D+02 1.53D-06 5.00D-08 410.1 - d= 0,ls=0.0,diis 2 -152.8601132230 -5.52D-09 5.34D-07 1.92D-09 412.3 - d= 0,ls=0.0,diis 3 -152.8601132230 -5.12D-11 1.66D-07 1.98D-09 414.4 + d= 0,ls=0.0,diis 1 -152.8601132173 -1.89D+02 1.53D-06 5.00D-08 80.0 + d= 0,ls=0.0,diis 2 -152.8601132229 -5.54D-09 5.34D-07 1.92D-09 80.4 + d= 0,ls=0.0,diis 3 -152.8601132229 -4.97D-11 1.66D-07 1.98D-09 80.7 - Total DFT energy = -152.860113223037 - One electron energy = -282.661235943615 - Coulomb energy = 111.778237361791 - Exchange-Corr. energy = -18.599830703770 - Nuclear repulsion energy = 36.622716062557 + Total DFT energy = -152.860113222932 + One electron energy = -282.661240784801 + Coulomb energy = 111.778239774798 + Exchange-Corr. energy = -18.599830719003 + Nuclear repulsion energy = 36.622718506074 - Numeric. integr. density = 19.999999998604 + Numeric. integr. density = 19.999999998603 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00305212 y = 0.05507679 z = 0.00000000 + x = -0.00305212 y = 0.05507685 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.215737716761 -0.229487429840 0.000000000000 - -0.229487429840 8.269656437339 0.000000000000 - 0.000000000000 0.000000000000 282.088197981514 + 282.215665256328 -0.229474376863 0.000000000000 + -0.229474376863 8.269656842707 0.000000000000 + 0.000000000000 0.000000000000 282.088126854834 Line search: - step= 1.00 grad=-2.4D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.4D-09 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 23 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06665257 1.51996362 0.00000000 - 2 H 1.0000 0.81197245 1.89606262 0.00000000 - 3 H 1.0000 0.06066315 0.56401453 0.00000000 - 4 O 8.0000 0.06003348 -1.39212301 0.00000000 - 5 H 1.0000 -0.41265611 -1.72365094 -0.76374038 - 6 H 1.0000 -0.41265611 -1.72365094 0.76374038 - + 1 O 8.0000 -0.06665265 1.51996347 0.00000000 + 2 H 1.0000 0.81197244 1.89606233 0.00000000 + 3 H 1.0000 0.06066310 0.56401442 0.00000000 + 4 O 8.0000 0.06003355 -1.39212278 0.00000000 + 5 H 1.0000 -0.41265609 -1.72365078 -0.76374034 + 6 H 1.0000 -0.41265609 -1.72365078 0.76374034 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6227160626 + + Effective nuclear repulsion energy (a.u.) 36.6227185061 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0106380617 0.0670855904 0.0000000000 - + -0.0106380399 0.0670866371 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -14929,12 +78258,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14959,6 +78300,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -14968,6 +78315,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -14984,14 +79105,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113223037 + Total DFT energy = -152.860113222932 **** WARNING Zero Coefficient **** on atom " O" @@ -15041,7 +79162,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -15060,14 +79973,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15080,7 +79993,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15095,7 +80008,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15104,12 +80017,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -15121,25 +80034,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125955 2.872315 0.000000 0.000003 -0.000013 0.000000 - 2 H 1.534405 3.583039 0.000000 -0.000001 -0.000000 0.000000 + 1 O -0.125955 2.872314 0.000000 0.000003 -0.000013 0.000000 + 2 H 1.534405 3.583038 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114637 1.065833 0.000000 -0.000001 0.000015 0.000000 4 O 0.113447 -2.630731 0.000000 -0.000000 -0.000014 0.000000 5 H -0.779807 -3.257228 -1.443260 -0.000000 0.000006 -0.000003 6 H -0.779807 -3.257228 1.443260 -0.000000 0.000006 0.000003 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.00 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -152.86011322 -2.6D-09 0.00001 0.00000 0.00006 0.00014 423.6 +@ 23 -152.86011322 -2.6D-09 0.00001 0.00000 0.00006 0.00014 82.4 ok ok @@ -15148,7 +80061,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -15157,22 +80070,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.39540 -0.00000 - 7 Bend 2 1 3 105.58739 0.00000 + 7 Bend 2 1 3 105.58738 0.00000 8 Bend 3 4 5 110.26927 -0.00000 9 Bend 3 4 6 110.26927 -0.00000 - 10 Bend 5 4 6 105.82395 0.00000 - 11 Torsion 1 3 4 5 58.25185 -0.00000 - 12 Torsion 1 3 4 6 -58.25185 0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.25184 -0.00000 + 12 Torsion 1 3 4 6 -58.25184 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15216,6 +80129,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15235,12 +80940,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15259,14 +80964,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15279,7 +80984,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15294,7 +80999,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15310,140 +81015,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 423.7 - Time prior to 1st pass: 423.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 82.6 + Time prior to 1st pass: 82.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132205 -1.89D+02 1.44D-06 4.46D-08 425.9 - d= 0,ls=0.0,diis 2 -152.8601132254 -4.93D-09 5.06D-07 1.73D-09 428.0 - d= 0,ls=0.0,diis 3 -152.8601132254 -4.25D-11 1.58D-07 1.78D-09 430.2 + d= 0,ls=0.0,diis 1 -152.8601132204 -1.89D+02 1.44D-06 4.46D-08 83.0 + d= 0,ls=0.0,diis 2 -152.8601132253 -4.92D-09 5.06D-07 1.73D-09 83.3 + d= 0,ls=0.0,diis 3 -152.8601132254 -4.42D-11 1.58D-07 1.78D-09 83.7 - Total DFT energy = -152.860113225437 - One electron energy = -282.661166157825 - Coulomb energy = 111.778207437789 - Exchange-Corr. energy = -18.599830484623 - Nuclear repulsion energy = 36.622675979222 + Total DFT energy = -152.860113225366 + One electron energy = -282.661170708333 + Coulomb energy = 111.778209706000 + Exchange-Corr. energy = -18.599830498929 + Nuclear repulsion energy = 36.622678275896 - Numeric. integr. density = 19.999999998589 + Numeric. integr. density = 19.999999998588 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00307160 y = 0.05514424 z = 0.00000000 + x = -0.00307160 y = 0.05514430 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.217067469636 -0.232877112283 0.000000000000 - -0.232877112283 8.269405438787 0.000000000000 - 0.000000000000 0.000000000000 282.089280260353 + 282.216999372211 -0.232864964504 0.000000000000 + -0.232864964504 8.269405810288 0.000000000000 + 0.000000000000 0.000000000000 282.089213407932 Line search: - step= 1.00 grad=-2.2D-09 hess=-2.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.2D-09 hess=-2.6D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 24 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06664337 1.52000712 0.00000000 - 2 H 1.0000 0.81201398 1.89603088 0.00000000 - 3 H 1.0000 0.06059434 0.56404691 0.00000000 - 4 O 8.0000 0.05999950 -1.39208073 0.00000000 - 5 H 1.0000 -0.41263009 -1.72369415 -0.76374022 - 6 H 1.0000 -0.41263009 -1.72369415 0.76374022 - + 1 O 8.0000 -0.06664344 1.52000698 0.00000000 + 2 H 1.0000 0.81201398 1.89603060 0.00000000 + 3 H 1.0000 0.06059429 0.56404680 0.00000000 + 4 O 8.0000 0.05999957 -1.39208051 0.00000000 + 5 H 1.0000 -0.41263006 -1.72369400 -0.76374018 + 6 H 1.0000 -0.41263006 -1.72369400 0.76374018 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6226759792 + + Effective nuclear repulsion energy (a.u.) 36.6226782759 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0109658353 0.0682203594 0.0000000000 - + -0.0109658269 0.0682213924 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15480,6 +81173,809 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -15495,14 +81991,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113225437 + Total DFT energy = -152.860113225366 **** WARNING Zero Coefficient **** on atom " O" @@ -15552,7 +82048,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -15571,14 +82859,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15591,7 +82879,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15606,7 +82894,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15615,12 +82903,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -15633,24 +82921,24 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.125938 2.872397 0.000000 0.000003 -0.000012 0.000000 - 2 H 1.534484 3.582979 0.000000 -0.000001 -0.000000 0.000000 + 2 H 1.534484 3.582978 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114507 1.065894 0.000000 -0.000001 0.000014 0.000000 - 4 O 0.113383 -2.630651 0.000000 -0.000000 -0.000014 0.000000 - 5 H -0.779758 -3.257310 -1.443260 -0.000000 0.000006 -0.000003 - 6 H -0.779758 -3.257310 1.443260 -0.000000 0.000006 0.000003 - + 4 O 0.113383 -2.630651 0.000000 -0.000000 -0.000013 0.000000 + 5 H -0.779758 -3.257309 -1.443260 -0.000000 0.000006 -0.000003 + 6 H -0.779758 -3.257309 1.443260 -0.000000 0.000006 0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.95 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.95 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -152.86011323 -2.4D-09 0.00001 0.00000 0.00006 0.00013 439.3 +@ 24 -152.86011323 -2.4D-09 0.00001 0.00000 0.00006 0.00013 85.3 ok ok @@ -15659,7 +82947,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -15667,23 +82955,23 @@ task dft optimize 3 Stretch 3 4 1.95613 0.00000 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 - 6 Bend 1 3 4 172.40110 -0.00000 - 7 Bend 2 1 3 105.58716 0.00000 + 6 Bend 1 3 4 172.40111 -0.00000 + 7 Bend 2 1 3 105.58715 0.00000 8 Bend 3 4 5 110.27419 -0.00000 9 Bend 3 4 6 110.27419 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 - 11 Torsion 1 3 4 5 58.25478 -0.00000 - 12 Torsion 1 3 4 6 -58.25478 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.25477 -0.00000 + 12 Torsion 1 3 4 6 -58.25477 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15691,6 +82979,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -15730,6 +83036,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -15746,12 +83826,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -15770,14 +83850,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -15790,7 +83870,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -15805,7 +83885,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -15821,129 +83901,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 439.4 - Time prior to 1st pass: 439.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 85.5 + Time prior to 1st pass: 85.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132232 -1.89D+02 1.35D-06 3.98D-08 441.6 - d= 0,ls=0.0,diis 2 -152.8601132276 -4.41D-09 4.80D-07 1.55D-09 443.7 - d= 0,ls=0.0,diis 3 -152.8601132276 -3.74D-11 1.50D-07 1.60D-09 445.8 + d= 0,ls=0.0,diis 1 -152.8601132231 -1.89D+02 1.35D-06 3.98D-08 85.8 + d= 0,ls=0.0,diis 2 -152.8601132275 -4.40D-09 4.80D-07 1.55D-09 86.2 + d= 0,ls=0.0,diis 3 -152.8601132275 -3.85D-11 1.50D-07 1.60D-09 86.6 - Total DFT energy = -152.860113227630 - One electron energy = -282.661100125297 - Coulomb energy = 111.778179197605 - Exchange-Corr. energy = -18.599830275428 - Nuclear repulsion energy = 36.622637975489 + Total DFT energy = -152.860113227538 + One electron energy = -282.661104404782 + Coulomb energy = 111.778181330947 + Exchange-Corr. energy = -18.599830288908 + Nuclear repulsion energy = 36.622640135206 - Numeric. integr. density = 19.999999998616 + Numeric. integr. density = 19.999999998614 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00309032 y = 0.05520799 z = 0.00000000 + x = -0.00309032 y = 0.05520805 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.218327217463 -0.236125973742 0.000000000000 - -0.236125973742 8.269164166975 0.000000000000 - 0.000000000000 0.000000000000 282.090301817692 + 282.218263190046 -0.236114663953 0.000000000000 + -0.236114663953 8.269164507304 0.000000000000 + 0.000000000000 0.000000000000 282.090238953039 Line search: - step= 1.00 grad=-2.0D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-2.0D-09 hess=-2.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 25 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06663462 1.52004819 0.00000000 - 2 H 1.0000 0.81205296 1.89600159 0.00000000 - 3 H 1.0000 0.06053011 0.56407758 0.00000000 - 4 O 8.0000 0.05996694 -1.39204071 0.00000000 - 5 H 1.0000 -0.41260556 -1.72373539 -0.76374008 - 6 H 1.0000 -0.41260556 -1.72373539 0.76374008 - + 1 O 8.0000 -0.06663468 1.52004806 0.00000000 + 2 H 1.0000 0.81205296 1.89600133 0.00000000 + 3 H 1.0000 0.06053006 0.56407748 0.00000000 + 4 O 8.0000 0.05996700 -1.39204050 0.00000000 + 5 H 1.0000 -0.41260554 -1.72373525 -0.76374004 + 6 H 1.0000 -0.41260554 -1.72373525 0.76374004 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6226379755 + + Effective nuclear repulsion energy (a.u.) 36.6226401352 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0112806722 0.0692930084 0.0000000000 - + -0.0112806761 0.0692940246 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -15993,6 +84072,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -16006,14 +84877,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113227630 + Total DFT energy = -152.860113227538 **** WARNING Zero Coefficient **** on atom " O" @@ -16063,7 +84934,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -16082,14 +85745,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -16102,7 +85765,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16117,7 +85780,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -16126,12 +85789,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -16143,25 +85806,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125921 2.872475 0.000000 0.000003 -0.000011 0.000000 + 1 O -0.125921 2.872474 0.000000 0.000003 -0.000011 0.000000 2 H 1.534558 3.582923 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114385 1.065952 0.000000 -0.000001 0.000013 0.000000 4 O 0.113321 -2.630575 0.000000 0.000000 -0.000013 0.000000 - 5 H -0.779711 -3.257388 -1.443259 -0.000000 0.000006 -0.000003 - 6 H -0.779711 -3.257388 1.443259 -0.000000 0.000006 0.000003 - + 5 H -0.779711 -3.257387 -1.443259 -0.000000 0.000006 -0.000003 + 6 H -0.779711 -3.257387 1.443259 -0.000000 0.000006 0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.95 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.95 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -152.86011323 -2.2D-09 0.00001 0.00000 0.00006 0.00012 455.0 +@ 25 -152.86011323 -2.2D-09 0.00001 0.00000 0.00006 0.00012 88.2 ok ok @@ -16170,7 +85833,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -16179,22 +85842,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.40641 -0.00000 - 7 Bend 2 1 3 105.58695 0.00000 - 8 Bend 3 4 5 110.27888 -0.00000 - 9 Bend 3 4 6 110.27888 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 + 7 Bend 2 1 3 105.58694 0.00000 + 8 Bend 3 4 5 110.27889 -0.00000 + 9 Bend 3 4 6 110.27889 -0.00000 + 10 Bend 5 4 6 105.82393 0.00000 11 Torsion 1 3 4 5 58.25758 -0.00000 12 Torsion 1 3 4 6 -58.25758 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16244,6 +85907,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -16257,12 +86712,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16281,14 +86736,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -16301,7 +86756,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16316,7 +86771,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -16332,129 +86787,129 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 455.0 - Time prior to 1st pass: 455.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 88.3 + Time prior to 1st pass: 88.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132257 -1.89D+02 1.28D-06 3.56D-08 457.2 - d= 0,ls=0.0,diis 2 -152.8601132296 -3.90D-09 4.56D-07 1.39D-09 459.4 - d= 0,ls=0.0,diis 3 -152.8601132296 -3.55D-11 1.43D-07 1.44D-09 461.5 + d= 0,ls=0.0,diis 1 -152.8601132256 -1.89D+02 1.28D-06 3.56D-08 88.7 + d= 0,ls=0.0,diis 2 -152.8601132295 -3.92D-09 4.56D-07 1.39D-09 89.1 + d= 0,ls=0.0,diis 3 -152.8601132296 -3.42D-11 1.43D-07 1.44D-09 89.4 - Total DFT energy = -152.860113229602 - One electron energy = -282.661037616147 - Coulomb energy = 111.778152530965 - Exchange-Corr. energy = -18.599830075761 - Nuclear repulsion energy = 36.622601931341 + Total DFT energy = -152.860113229561 + One electron energy = -282.661041644429 + Coulomb energy = 111.778154539200 + Exchange-Corr. energy = -18.599830088455 + Nuclear repulsion energy = 36.622603964123 - Numeric. integr. density = 19.999999998614 + Numeric. integr. density = 19.999999998612 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00310828 y = 0.05526828 z = 0.00000000 + x = -0.00310828 y = 0.05526834 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.219521102976 -0.239238660061 0.000000000000 - -0.239238660061 8.268932385602 0.000000000000 - 0.000000000000 0.000000000000 282.091266608893 + 282.219460845485 -0.239228122852 0.000000000000 + -0.239228122852 8.268932697463 0.000000000000 + 0.000000000000 0.000000000000 282.091207437772 Line search: - step= 1.00 grad=-1.8D-09 hess=-2.1D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.8D-09 hess=-2.6D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 26 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06662628 1.52008698 0.00000000 - 2 H 1.0000 0.81208958 1.89597453 0.00000000 - 3 H 1.0000 0.06047011 0.56410664 0.00000000 - 4 O 8.0000 0.05993576 -1.39200281 0.00000000 - 5 H 1.0000 -0.41258244 -1.72377473 -0.76373996 - 6 H 1.0000 -0.41258244 -1.72377473 0.76373996 - + 1 O 8.0000 -0.06662635 1.52008686 0.00000000 + 2 H 1.0000 0.81208957 1.89597429 0.00000000 + 3 H 1.0000 0.06047006 0.56410655 0.00000000 + 4 O 8.0000 0.05993582 -1.39200262 0.00000000 + 5 H 1.0000 -0.41258242 -1.72377460 -0.76373992 + 6 H 1.0000 -0.41258242 -1.72377460 0.76373992 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6226019313 + + Effective nuclear repulsion energy (a.u.) 36.6226039641 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0115829203 0.0703073494 0.0000000000 - + -0.0115829350 0.0703083467 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16504,6 +86959,797 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -16517,14 +87763,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113229602 + Total DFT energy = -152.860113229561 **** WARNING Zero Coefficient **** on atom " O" @@ -16574,7 +87820,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -16593,14 +88631,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -16613,7 +88651,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16628,7 +88666,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -16637,12 +88675,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -16654,25 +88692,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125905 2.872548 0.000000 0.000003 -0.000011 0.000000 + 1 O -0.125906 2.872548 0.000000 0.000003 -0.000011 0.000000 2 H 1.534627 3.582872 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114272 1.066007 0.000000 -0.000001 0.000012 0.000000 4 O 0.113262 -2.630504 0.000000 0.000000 -0.000012 0.000000 5 H -0.779668 -3.257462 -1.443259 -0.000000 0.000005 -0.000003 6 H -0.779668 -3.257462 1.443259 -0.000000 0.000005 0.000003 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.70 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.70 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -152.86011323 -2.0D-09 0.00001 0.00000 0.00005 0.00011 470.7 +@ 26 -152.86011323 -2.0D-09 0.00001 0.00000 0.00005 0.00011 91.0 ok ok @@ -16681,7 +88719,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -16690,22 +88728,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.41136 -0.00000 - 7 Bend 2 1 3 105.58675 0.00000 + 7 Bend 2 1 3 105.58674 0.00000 8 Bend 3 4 5 110.28337 -0.00000 9 Bend 3 4 6 110.28337 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.26026 -0.00000 - 12 Torsion 1 3 4 6 -58.26026 0.00000 + 10 Bend 5 4 6 105.82392 0.00000 + 11 Torsion 1 3 4 5 58.26025 -0.00000 + 12 Torsion 1 3 4 6 -58.26025 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -16755,6 +88793,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -16768,12 +89598,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -16792,14 +89622,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -16812,7 +89642,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -16827,7 +89657,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -16843,129 +89673,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 470.8 - Time prior to 1st pass: 470.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 91.2 + Time prior to 1st pass: 91.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132278 -1.89D+02 1.20D-06 3.18D-08 473.0 - d= 0,ls=0.0,diis 2 -152.8601132313 -3.50D-09 4.33D-07 1.25D-09 475.2 - d= 0,ls=0.0,diis 3 -152.8601132313 -3.10D-11 1.36D-07 1.30D-09 477.3 + d= 0,ls=0.0,diis 1 -152.8601132277 -1.89D+02 1.20D-06 3.18D-08 91.6 + d= 0,ls=0.0,diis 2 -152.8601132312 -3.56D-09 4.33D-07 1.25D-09 92.0 + d= 0,ls=0.0,diis 3 -152.8601132312 -3.06D-11 1.36D-07 1.30D-09 92.3 - Total DFT energy = -152.860113231296 - One electron energy = -282.660978422867 - Coulomb energy = 111.778127339275 - Exchange-Corr. energy = -18.599829885279 - Nuclear repulsion energy = 36.622567737576 + Total DFT energy = -152.860113231247 + One electron energy = -282.660982217938 + Coulomb energy = 111.778129231436 + Exchange-Corr. energy = -18.599829897241 + Nuclear repulsion energy = 36.622569652496 - Numeric. integr. density = 19.999999998644 + Numeric. integr. density = 19.999999998642 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00312552 y = 0.05532532 z = 0.00000000 + x = -0.00312552 y = 0.05532537 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.220652889677 -0.242219787511 0.000000000000 - -0.242219787511 8.268709846989 0.000000000000 - 0.000000000000 0.000000000000 282.092178194053 + 282.220596129878 -0.242209960776 0.000000000000 + -0.242209960776 8.268710132872 0.000000000000 + 0.000000000000 0.000000000000 282.092122450257 Line search: - step= 1.00 grad=-1.6D-09 hess=-1.0D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.6D-09 hess=-9.5D-11 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 27 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06661835 1.52012363 0.00000000 - 2 H 1.0000 0.81212399 1.89594951 0.00000000 - 3 H 1.0000 0.06041401 0.56413419 0.00000000 - 4 O 8.0000 0.05990590 -1.39196693 0.00000000 - 5 H 1.0000 -0.41256064 -1.72381227 -0.76373985 - 6 H 1.0000 -0.41256064 -1.72381227 0.76373985 - + 1 O 8.0000 -0.06661841 1.52012352 0.00000000 + 2 H 1.0000 0.81212398 1.89594928 0.00000000 + 3 H 1.0000 0.06041397 0.56413411 0.00000000 + 4 O 8.0000 0.05990596 -1.39196674 0.00000000 + 5 H 1.0000 -0.41256061 -1.72381215 -0.76373982 + 6 H 1.0000 -0.41256061 -1.72381215 0.76373982 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6225677376 + + Effective nuclear repulsion energy (a.u.) 36.6225696525 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0118729372 0.0712669231 0.0000000000 - + -0.0118729613 0.0712678986 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17015,6 +89844,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -17028,14 +90649,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113231296 + Total DFT energy = -152.860113231247 **** WARNING Zero Coefficient **** on atom " O" @@ -17085,7 +90706,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -17104,14 +91517,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17124,7 +91537,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17139,7 +91552,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17148,12 +91561,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -17165,25 +91578,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125890 2.872617 0.000000 0.000003 -0.000010 0.000000 + 1 O -0.125891 2.872617 0.000000 0.000003 -0.000010 0.000000 2 H 1.534692 3.582825 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114166 1.066059 0.000000 -0.000001 0.000012 0.000000 4 O 0.113206 -2.630436 0.000000 0.000000 -0.000012 0.000000 5 H -0.779627 -3.257533 -1.443259 -0.000000 0.000005 -0.000003 6 H -0.779627 -3.257533 1.443259 -0.000000 0.000005 0.000003 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -152.86011323 -1.7D-09 0.00001 0.00000 0.00005 0.00011 486.6 +@ 27 -152.86011323 -1.7D-09 0.00001 0.00000 0.00005 0.00011 94.0 ok ok @@ -17192,7 +91605,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -17201,22 +91614,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.41597 -0.00000 - 7 Bend 2 1 3 105.58657 0.00000 + 7 Bend 2 1 3 105.58656 0.00000 8 Bend 3 4 5 110.28765 -0.00000 9 Bend 3 4 6 110.28765 -0.00000 - 10 Bend 5 4 6 105.82393 0.00000 - 11 Torsion 1 3 4 5 58.26282 -0.00000 - 12 Torsion 1 3 4 6 -58.26282 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82392 0.00000 + 11 Torsion 1 3 4 5 58.26281 -0.00000 + 12 Torsion 1 3 4 6 -58.26281 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17266,6 +91679,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -17279,12 +92484,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17303,14 +92508,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17323,7 +92528,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17338,7 +92543,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17354,129 +92559,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 486.6 - Time prior to 1st pass: 486.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 94.1 + Time prior to 1st pass: 94.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132298 -1.89D+02 1.14D-06 2.85D-08 488.8 - d= 0,ls=0.0,diis 2 -152.8601132329 -3.15D-09 4.11D-07 1.12D-09 491.0 - d= 0,ls=0.0,diis 3 -152.8601132330 -3.26D-11 1.29D-07 1.17D-09 493.1 + d= 0,ls=0.0,diis 1 -152.8601132297 -1.89D+02 1.14D-06 2.85D-08 94.5 + d= 0,ls=0.0,diis 2 -152.8601132329 -3.12D-09 4.11D-07 1.12D-09 94.9 + d= 0,ls=0.0,diis 3 -152.8601132329 -2.77D-11 1.29D-07 1.17D-09 95.2 - Total DFT energy = -152.860113232978 - One electron energy = -282.660922351318 - Coulomb energy = 111.778103530203 - Exchange-Corr. energy = -18.599829703523 - Nuclear repulsion energy = 36.622535291660 + Total DFT energy = -152.860113232894 + One electron energy = -282.660925925180 + Coulomb energy = 111.778105312193 + Exchange-Corr. energy = -18.599829714788 + Nuclear repulsion energy = 36.622537094880 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00314205 y = 0.05537929 z = 0.00000000 + x = -0.00314206 y = 0.05537935 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.221726104202 -0.245073954870 0.000000000000 - -0.245073954870 8.268496293328 0.000000000000 - 0.000000000000 0.000000000000 282.093039881554 + 282.221672662707 -0.245064794550 0.000000000000 + -0.245064794550 8.268496555065 0.000000000000 + 0.000000000000 0.000000000000 282.092987390031 Line search: - step= 1.00 grad=-1.4D-09 hess=-2.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.4D-09 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 28 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06661080 1.52015828 0.00000000 - 2 H 1.0000 0.81215635 1.89592636 0.00000000 - 3 H 1.0000 0.06036152 0.56416031 0.00000000 - 4 O 8.0000 0.05987733 -1.39193293 0.00000000 - 5 H 1.0000 -0.41254006 -1.72384808 -0.76373976 - 6 H 1.0000 -0.41254006 -1.72384808 0.76373976 - + 1 O 8.0000 -0.06661086 1.52015818 0.00000000 + 2 H 1.0000 0.81215635 1.89592614 0.00000000 + 3 H 1.0000 0.06036148 0.56416023 0.00000000 + 4 O 8.0000 0.05987738 -1.39193275 0.00000000 + 5 H 1.0000 -0.41254004 -1.72384797 -0.76373973 + 6 H 1.0000 -0.41254004 -1.72384797 0.76373973 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6225352917 + + Effective nuclear repulsion energy (a.u.) 36.6225370949 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0121510888 0.0721750218 0.0000000000 - + -0.0121511213 0.0721759755 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17484,45 +92688,837 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -17539,14 +93535,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113232978 + Total DFT energy = -152.860113232894 **** WARNING Zero Coefficient **** on atom " O" @@ -17555,12 +93551,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -17588,7 +93596,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -17596,7 +93604,787 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -17615,14 +94403,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17635,7 +94423,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17650,7 +94438,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17659,12 +94447,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -17676,25 +94464,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125876 2.872683 0.000000 0.000002 -0.000010 0.000000 + 1 O -0.125876 2.872682 0.000000 0.000002 -0.000010 0.000000 2 H 1.534753 3.582781 0.000000 -0.000001 -0.000000 0.000000 3 H 0.114067 1.066108 0.000000 -0.000001 0.000011 0.000000 - 4 O 0.113152 -2.630372 0.000000 0.000000 -0.000011 0.000000 - 5 H -0.779588 -3.257601 -1.443259 -0.000000 0.000005 -0.000002 - 6 H -0.779588 -3.257601 1.443259 -0.000000 0.000005 0.000002 - + 4 O 0.113152 -2.630371 0.000000 0.000000 -0.000011 0.000000 + 5 H -0.779588 -3.257600 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779588 -3.257600 1.443259 -0.000000 0.000005 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.95 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.95 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -152.86011323 -1.7D-09 0.00001 0.00000 0.00005 0.00010 502.3 +@ 28 -152.86011323 -1.6D-09 0.00001 0.00000 0.00005 0.00010 96.9 ok ok @@ -17703,7 +94491,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -17715,19 +94503,19 @@ task dft optimize 7 Bend 2 1 3 105.58640 0.00000 8 Bend 3 4 5 110.29174 -0.00000 9 Bend 3 4 6 110.29174 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 + 10 Bend 5 4 6 105.82393 0.00000 11 Torsion 1 3 4 5 58.26526 -0.00000 12 Torsion 1 3 4 6 -58.26526 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -17777,6 +94565,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -17790,12 +95370,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -17814,14 +95394,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -17834,7 +95414,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -17849,7 +95429,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -17865,129 +95445,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 502.3 - Time prior to 1st pass: 502.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 97.1 + Time prior to 1st pass: 97.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132316 -1.89D+02 1.07D-06 2.55D-08 504.5 - d= 0,ls=0.0,diis 2 -152.8601132344 -2.81D-09 3.90D-07 1.01D-09 506.7 - d= 0,ls=0.0,diis 3 -152.8601132344 -2.60D-11 1.23D-07 1.05D-09 508.9 + d= 0,ls=0.0,diis 1 -152.8601132315 -1.89D+02 1.07D-06 2.55D-08 97.5 + d= 0,ls=0.0,diis 2 -152.8601132344 -2.85D-09 3.90D-07 1.01D-09 97.8 + d= 0,ls=0.0,diis 3 -152.8601132344 -2.44D-11 1.23D-07 1.05D-09 98.2 - Total DFT energy = -152.860113234449 - One electron energy = -282.660869218977 - Coulomb energy = 111.778081018246 - Exchange-Corr. energy = -18.599829530172 - Nuclear repulsion energy = 36.622504496454 + Total DFT energy = -152.860113234394 + One electron energy = -282.660872589878 + Coulomb energy = 111.778082699171 + Exchange-Corr. energy = -18.599829540807 + Nuclear repulsion energy = 36.622506197120 - Numeric. integr. density = 19.999999998634 + Numeric. integr. density = 19.999999998633 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00315790 y = 0.05543039 z = 0.00000000 + x = -0.00315791 y = 0.05543044 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.222744061176 -0.247805703261 0.000000000000 - -0.247805703261 8.268291461341 0.000000000000 - 0.000000000000 0.000000000000 282.093854757531 + 282.222693665538 -0.247797153269 0.000000000000 + -0.247797153269 8.268291701010 0.000000000000 + 0.000000000000 0.000000000000 282.093805251103 Line search: - step= 1.00 grad=-1.3D-09 hess=-1.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.3D-09 hess=-2.0D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 29 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06660362 1.52019105 0.00000000 - 2 H 1.0000 0.81218680 1.89590492 0.00000000 - 3 H 1.0000 0.06031237 0.56418508 0.00000000 - 4 O 8.0000 0.05984998 -1.39190070 0.00000000 - 5 H 1.0000 -0.41252063 -1.72388224 -0.76373968 - 6 H 1.0000 -0.41252063 -1.72388224 0.76373968 - + 1 O 8.0000 -0.06660367 1.52019095 0.00000000 + 2 H 1.0000 0.81218680 1.89590471 0.00000000 + 3 H 1.0000 0.06031233 0.56418501 0.00000000 + 4 O 8.0000 0.05985003 -1.39190054 0.00000000 + 5 H 1.0000 -0.41252061 -1.72388213 -0.76373965 + 6 H 1.0000 -0.41252061 -1.72388213 0.76373965 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6225044965 + + Effective nuclear repulsion energy (a.u.) 36.6225061971 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0124177453 0.0730347096 0.0000000000 - + -0.0124177852 0.0730356388 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18037,6 +95616,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -18050,14 +96421,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113234449 + Total DFT energy = -152.860113234394 **** WARNING Zero Coefficient **** on atom " O" @@ -18107,7 +96478,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -18126,14 +97289,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -18146,7 +97309,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18161,7 +97324,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -18170,12 +97333,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -18187,25 +97350,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125863 2.872745 0.000000 0.000002 -0.000009 0.000000 - 2 H 1.534811 3.582741 0.000000 -0.000001 -0.000000 0.000000 + 1 O -0.125863 2.872744 0.000000 0.000002 -0.000009 0.000000 + 2 H 1.534811 3.582740 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113974 1.066155 0.000000 -0.000001 0.000010 0.000000 4 O 0.113100 -2.630311 0.000000 0.000000 -0.000011 0.000000 5 H -0.779551 -3.257665 -1.443259 -0.000000 0.000005 -0.000002 6 H -0.779551 -3.257665 1.443259 -0.000000 0.000005 0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -152.86011323 -1.5D-09 0.00001 0.00000 0.00005 0.00009 518.0 +@ 29 -152.86011323 -1.5D-09 0.00001 0.00000 0.00005 0.00009 99.9 ok ok @@ -18214,7 +97377,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -18223,22 +97386,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.42429 -0.00000 - 7 Bend 2 1 3 105.58625 0.00000 + 7 Bend 2 1 3 105.58624 0.00000 8 Bend 3 4 5 110.29564 -0.00000 9 Bend 3 4 6 110.29564 -0.00000 - 10 Bend 5 4 6 105.82394 0.00000 - 11 Torsion 1 3 4 5 58.26760 -0.00000 - 12 Torsion 1 3 4 6 -58.26760 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 10 Bend 5 4 6 105.82393 0.00000 + 11 Torsion 1 3 4 5 58.26759 -0.00000 + 12 Torsion 1 3 4 6 -58.26759 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18288,6 +97451,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -18301,12 +98256,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18325,14 +98280,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -18345,7 +98300,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18360,7 +98315,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -18376,129 +98331,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 518.0 - Time prior to 1st pass: 518.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 100.0 + Time prior to 1st pass: 100.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132332 -1.89D+02 1.01D-06 2.29D-08 520.3 - d= 0,ls=0.0,diis 2 -152.8601132357 -2.53D-09 3.70D-07 9.10D-10 522.4 - d= 0,ls=0.0,diis 3 -152.8601132357 -2.34D-11 1.16D-07 9.50D-10 524.5 + d= 0,ls=0.0,diis 1 -152.8601132332 -1.89D+02 1.01D-06 2.29D-08 100.4 + d= 0,ls=0.0,diis 2 -152.8601132357 -2.54D-09 3.70D-07 9.10D-10 100.8 + d= 0,ls=0.0,diis 3 -152.8601132357 -2.14D-11 1.16D-07 9.50D-10 101.1 - Total DFT energy = -152.860113235738 - One electron energy = -282.660818858987 - Coulomb energy = 111.778059724998 - Exchange-Corr. energy = -18.599829364830 - Nuclear repulsion energy = 36.622475263082 + Total DFT energy = -152.860113235718 + One electron energy = -282.660822039234 + Coulomb energy = 111.778061310956 + Exchange-Corr. energy = -18.599829374864 + Nuclear repulsion energy = 36.622476867424 - Numeric. integr. density = 19.999999998635 + Numeric. integr. density = 19.999999998633 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00317309 y = 0.05547878 z = 0.00000000 + x = -0.00317309 y = 0.05547883 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.223709818344 -0.250419520015 0.000000000000 - -0.250419520015 8.268095081741 0.000000000000 - 0.000000000000 0.000000000000 282.094625642677 + 282.223662279588 -0.250411536880 0.000000000000 + -0.250411536880 8.268095301376 0.000000000000 + 0.000000000000 0.000000000000 282.094578936244 Line search: - step= 1.00 grad=-1.2D-09 hess=-1.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.2D-09 hess=-1.5D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 30 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06659678 1.52022205 0.00000000 - 2 H 1.0000 0.81221547 1.89588503 0.00000000 - 3 H 1.0000 0.06026632 0.56420858 0.00000000 - 4 O 8.0000 0.05982383 -1.39187016 0.00000000 - 5 H 1.0000 -0.41250228 -1.72391482 -0.76373961 - 6 H 1.0000 -0.41250228 -1.72391482 0.76373961 - + 1 O 8.0000 -0.06659683 1.52022196 0.00000000 + 2 H 1.0000 0.81221547 1.89588484 0.00000000 + 3 H 1.0000 0.06026628 0.56420852 0.00000000 + 4 O 8.0000 0.05982387 -1.39187000 0.00000000 + 5 H 1.0000 -0.41250226 -1.72391472 -0.76373959 + 6 H 1.0000 -0.41250226 -1.72391472 0.76373959 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6224752631 + + Effective nuclear repulsion energy (a.u.) 36.6224768674 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0126732792 0.0738488397 0.0000000000 - + -0.0126733254 0.0738497444 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18548,6 +98502,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -18561,14 +99307,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113235738 + Total DFT energy = -152.860113235718 **** WARNING Zero Coefficient **** on atom " O" @@ -18618,7 +99364,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -18637,14 +100175,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -18657,7 +100195,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18672,7 +100210,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -18681,12 +100219,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -18700,23 +100238,23 @@ task dft optimize x y z x y z 1 O -0.125850 2.872803 0.000000 0.000002 -0.000008 0.000000 2 H 1.534865 3.582703 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.113887 1.066200 0.000000 -0.000001 0.000010 0.000000 + 3 H 0.113887 1.066199 0.000000 -0.000001 0.000010 0.000000 4 O 0.113051 -2.630253 0.000000 0.000000 -0.000010 0.000000 - 5 H -0.779516 -3.257727 -1.443259 -0.000000 0.000005 -0.000002 - 6 H -0.779516 -3.257727 1.443259 -0.000000 0.000005 0.000002 - + 5 H -0.779516 -3.257726 -1.443259 -0.000000 0.000005 -0.000002 + 6 H -0.779516 -3.257726 1.443259 -0.000000 0.000005 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -152.86011324 -1.3D-09 0.00001 0.00000 0.00004 0.00009 533.7 +@ 30 -152.86011324 -1.3D-09 0.00001 0.00000 0.00004 0.00009 102.8 ok ok @@ -18725,7 +100263,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -18734,22 +100272,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.42805 -0.00000 - 7 Bend 2 1 3 105.58610 0.00000 - 8 Bend 3 4 5 110.29936 -0.00000 - 9 Bend 3 4 6 110.29936 -0.00000 - 10 Bend 5 4 6 105.82395 0.00000 - 11 Torsion 1 3 4 5 58.26983 -0.00000 - 12 Torsion 1 3 4 6 -58.26983 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 7 Bend 2 1 3 105.58609 0.00000 + 8 Bend 3 4 5 110.29937 -0.00000 + 9 Bend 3 4 6 110.29937 -0.00000 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.26982 -0.00000 + 12 Torsion 1 3 4 6 -58.26982 0.00000 + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -18799,6 +100337,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -18812,12 +101142,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -18836,14 +101166,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -18856,7 +101186,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -18871,7 +101201,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -18887,129 +101217,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 533.8 - Time prior to 1st pass: 533.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 103.0 + Time prior to 1st pass: 103.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132347 -1.89D+02 9.56D-07 2.06D-08 536.0 - d= 0,ls=0.0,diis 2 -152.8601132370 -2.26D-09 3.52D-07 8.20D-10 538.1 - d= 0,ls=0.0,diis 3 -152.8601132370 -1.92D-11 1.11D-07 8.57D-10 540.3 + d= 0,ls=0.0,diis 1 -152.8601132346 -1.89D+02 9.56D-07 2.06D-08 103.3 + d= 0,ls=0.0,diis 2 -152.8601132369 -2.27D-09 3.52D-07 8.20D-10 103.7 + d= 0,ls=0.0,diis 3 -152.8601132369 -1.98D-11 1.11D-07 8.57D-10 104.0 - Total DFT energy = -152.860113236973 - One electron energy = -282.660771109855 - Coulomb energy = 111.778039575022 - Exchange-Corr. energy = -18.599829207105 - Nuclear repulsion energy = 36.622447504965 + Total DFT energy = -152.860113236918 + One electron energy = -282.660774110474 + Coulomb energy = 111.778041071644 + Exchange-Corr. energy = -18.599829216595 + Nuclear repulsion energy = 36.622449018507 - Numeric. integr. density = 19.999999998627 + Numeric. integr. density = 19.999999998626 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00318764 y = 0.05552462 z = 0.00000000 + x = -0.00318764 y = 0.05552467 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.224626313219 -0.252919819048 0.000000000000 - -0.252919819048 8.267906883925 0.000000000000 - 0.000000000000 0.000000000000 282.095355231164 + 282.224581467193 -0.252912362950 0.000000000000 + -0.252912362950 8.267907084982 0.000000000000 + 0.000000000000 0.000000000000 282.095311164954 Line search: - step= 1.00 grad=-1.1D-09 hess=-1.7D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-1.1D-09 hess=-1.4D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 31 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06659027 1.52025139 0.00000000 - 2 H 1.0000 0.81224248 1.89586658 0.00000000 - 3 H 1.0000 0.06022313 0.56423088 0.00000000 - 4 O 8.0000 0.05979881 -1.39184120 0.00000000 - 5 H 1.0000 -0.41248494 -1.72394589 -0.76373955 - 6 H 1.0000 -0.41248494 -1.72394589 0.76373955 - + 1 O 8.0000 -0.06659032 1.52025131 0.00000000 + 2 H 1.0000 0.81224249 1.89586640 0.00000000 + 3 H 1.0000 0.06022309 0.56423082 0.00000000 + 4 O 8.0000 0.05979885 -1.39184105 0.00000000 + 5 H 1.0000 -0.41248492 -1.72394580 -0.76373953 + 6 H 1.0000 -0.41248492 -1.72394580 0.76373953 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6224475050 + + Effective nuclear repulsion energy (a.u.) 36.6224490185 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0129180632 0.0746200746 0.0000000000 - + -0.0129181149 0.0746209539 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19017,6 +101346,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19056,6 +101403,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -19072,14 +102193,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113236973 + Total DFT energy = -152.860113236918 **** WARNING Zero Coefficient **** on atom " O" @@ -19129,7 +102250,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -19148,14 +103061,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19168,7 +103081,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19183,7 +103096,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19192,12 +103105,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -19209,25 +103122,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125837 2.872859 0.000000 0.000002 -0.000008 0.000000 + 1 O -0.125837 2.872858 0.000000 0.000002 -0.000008 0.000000 2 H 1.534916 3.582668 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113805 1.066242 0.000000 -0.000001 0.000009 0.000000 4 O 0.113003 -2.630198 0.000000 0.000000 -0.000010 0.000000 - 5 H -0.779484 -3.257785 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779484 -3.257785 1.443258 -0.000001 0.000004 0.000002 - + 5 H -0.779483 -3.257785 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779483 -3.257785 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -152.86011324 -1.2D-09 0.00001 0.00000 0.00004 0.00008 549.5 +@ 31 -152.86011324 -1.2D-09 0.00001 0.00000 0.00004 0.00008 105.7 ok ok @@ -19236,7 +103149,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -19245,38 +103158,22 @@ task dft optimize 4 Stretch 4 5 0.95742 0.00000 5 Stretch 4 6 0.95742 0.00000 6 Bend 1 3 4 172.43156 -0.00000 - 7 Bend 2 1 3 105.58597 0.00000 + 7 Bend 2 1 3 105.58596 0.00000 8 Bend 3 4 5 110.30292 -0.00000 9 Bend 3 4 6 110.30292 -0.00000 10 Bend 5 4 6 105.82395 0.00000 11 Torsion 1 3 4 5 58.27196 -0.00000 12 Torsion 1 3 4 6 -58.27196 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19302,11 +103199,819 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -19323,12 +104028,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19347,14 +104052,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19367,7 +104072,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19382,7 +104087,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19398,129 +104103,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 549.5 - Time prior to 1st pass: 549.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 105.9 + Time prior to 1st pass: 105.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132360 -1.89D+02 9.04D-07 1.85D-08 551.7 - d= 0,ls=0.0,diis 2 -152.8601132380 -2.05D-09 3.34D-07 7.39D-10 553.9 - d= 0,ls=0.0,diis 3 -152.8601132381 -1.52D-11 1.05D-07 7.73D-10 556.1 + d= 0,ls=0.0,diis 1 -152.8601132359 -1.89D+02 9.04D-07 1.85D-08 106.2 + d= 0,ls=0.0,diis 2 -152.8601132379 -2.04D-09 3.34D-07 7.39D-10 106.6 + d= 0,ls=0.0,diis 3 -152.8601132380 -1.78D-11 1.05D-07 7.73D-10 107.0 - Total DFT energy = -152.860113238051 - One electron energy = -282.660725824001 - Coulomb energy = 111.778020500317 - Exchange-Corr. energy = -18.599829056764 - Nuclear repulsion energy = 36.622421142398 + Total DFT energy = -152.860113237966 + One electron energy = -282.660728658009 + Coulomb energy = 111.778021913819 + Exchange-Corr. energy = -18.599829065689 + Nuclear repulsion energy = 36.622422571914 - Numeric. integr. density = 19.999999998633 + Numeric. integr. density = 19.999999998632 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00320157 y = 0.05556806 z = 0.00000000 + x = -0.00320158 y = 0.05556811 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.225496265018 -0.255310925671 0.000000000000 - -0.255310925671 8.267726595835 0.000000000000 - 0.000000000000 0.000000000000 282.096045995781 + 282.225453911158 -0.255303954637 0.000000000000 + -0.255303954637 8.267726780005 0.000000000000 + 0.000000000000 0.000000000000 282.096004372840 Line search: - step= 1.00 grad=-9.6D-10 hess=-1.2D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-9.6D-10 hess=-8.7D-11 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 32 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06658407 1.52027917 0.00000000 - 2 H 1.0000 0.81226795 1.89584945 0.00000000 - 3 H 1.0000 0.06018260 0.56425204 0.00000000 - 4 O 8.0000 0.05977489 -1.39181373 0.00000000 - 5 H 1.0000 -0.41246855 -1.72397553 -0.76373950 - 6 H 1.0000 -0.41246855 -1.72397553 0.76373950 - + 1 O 8.0000 -0.06658412 1.52027909 0.00000000 + 2 H 1.0000 0.81226795 1.89584927 0.00000000 + 3 H 1.0000 0.06018256 0.56425198 0.00000000 + 4 O 8.0000 0.05977493 -1.39181358 0.00000000 + 5 H 1.0000 -0.41246853 -1.72397544 -0.76373948 + 6 H 1.0000 -0.41246853 -1.72397544 0.76373948 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6224211424 + + Effective nuclear repulsion energy (a.u.) 36.6224225719 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0131524686 0.0753508969 0.0000000000 - + -0.0131525248 0.0753517501 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19528,6 +104232,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19566,6 +104288,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -19583,14 +105079,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113238051 + Total DFT energy = -152.860113237966 **** WARNING Zero Coefficient **** on atom " O" @@ -19599,16 +105095,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19638,9 +105124,811 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -19659,14 +105947,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19679,7 +105967,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19694,7 +105982,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19703,12 +105991,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -19723,22 +106011,22 @@ task dft optimize 1 O -0.125826 2.872911 0.000000 0.000002 -0.000008 0.000000 2 H 1.534964 3.582636 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113729 1.066282 0.000000 -0.000001 0.000009 0.000000 - 4 O 0.112958 -2.630147 0.000000 0.000000 -0.000009 0.000000 - 5 H -0.779453 -3.257841 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779453 -3.257841 1.443258 -0.000001 0.000004 0.000002 - + 4 O 0.112958 -2.630146 0.000000 0.000000 -0.000009 0.000000 + 5 H -0.779452 -3.257841 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779452 -3.257841 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -152.86011324 -1.1D-09 0.00001 0.00000 0.00004 0.00008 565.2 +@ 32 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00008 108.6 ok ok ok @@ -19747,7 +106035,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -19756,22 +106044,22 @@ task dft optimize 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 6 Bend 1 3 4 172.43485 -0.00000 - 7 Bend 2 1 3 105.58584 0.00000 + 7 Bend 2 1 3 105.58583 0.00000 8 Bend 3 4 5 110.30631 -0.00000 9 Bend 3 4 6 110.30631 -0.00000 - 10 Bend 5 4 6 105.82396 0.00000 + 10 Bend 5 4 6 105.82395 0.00000 11 Torsion 1 3 4 5 58.27399 -0.00000 12 Torsion 1 3 4 6 -58.27399 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -19779,6 +106067,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19803,6 +106097,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -19821,6 +106121,786 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -19834,12 +106914,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -19858,14 +106938,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -19878,7 +106958,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -19893,7 +106973,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -19909,129 +106989,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 565.3 - Time prior to 1st pass: 565.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 108.8 + Time prior to 1st pass: 108.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132372 -1.89D+02 8.55D-07 1.66D-08 567.5 - d= 0,ls=0.0,diis 2 -152.8601132390 -1.84D-09 3.17D-07 6.66D-10 569.7 - d= 0,ls=0.0,diis 3 -152.8601132391 -1.48D-11 1.00D-07 6.98D-10 571.8 + d= 0,ls=0.0,diis 1 -152.8601132372 -1.89D+02 8.55D-07 1.66D-08 109.2 + d= 0,ls=0.0,diis 2 -152.8601132390 -1.81D-09 3.17D-07 6.66D-10 109.5 + d= 0,ls=0.0,diis 3 -152.8601132390 -1.59D-11 1.00D-07 6.98D-10 109.9 - Total DFT energy = -152.860113239060 - One electron energy = -282.660682864081 - Coulomb energy = 111.778002437206 - Exchange-Corr. energy = -18.599828913369 - Nuclear repulsion energy = 36.622396101183 + Total DFT energy = -152.860113239050 + One electron energy = -282.660685539639 + Coulomb energy = 111.778003771661 + Exchange-Corr. energy = -18.599828921793 + Nuclear repulsion energy = 36.622397450722 - Numeric. integr. density = 19.999999998642 + Numeric. integr. density = 19.999999998640 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00321491 y = 0.05560923 z = 0.00000000 + x = -0.00321491 y = 0.05560928 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.226322194156 -0.257597063634 0.000000000000 - -0.257597063634 8.267553946856 0.000000000000 - 0.000000000000 0.000000000000 282.096700208522 + 282.226282216004 -0.257590551745 0.000000000000 + -0.257590551745 8.267554115119 0.000000000000 + 0.000000000000 0.000000000000 282.096660915242 Line search: - step= 1.00 grad=-8.7D-10 hess=-1.4D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-8.7D-10 hess=-2.1D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 33 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06657817 1.52030548 0.00000000 - 2 H 1.0000 0.81229196 1.89583351 0.00000000 - 3 H 1.0000 0.06014454 0.56427213 0.00000000 - 4 O 8.0000 0.05975203 -1.39178767 0.00000000 - 5 H 1.0000 -0.41245304 -1.72400379 -0.76373946 - 6 H 1.0000 -0.41245304 -1.72400379 0.76373946 - + 1 O 8.0000 -0.06657821 1.52030541 0.00000000 + 2 H 1.0000 0.81229197 1.89583335 0.00000000 + 3 H 1.0000 0.06014450 0.56427207 0.00000000 + 4 O 8.0000 0.05975207 -1.39178753 0.00000000 + 5 H 1.0000 -0.41245302 -1.72400371 -0.76373944 + 6 H 1.0000 -0.41245302 -1.72400371 0.76373944 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223961012 + + Effective nuclear repulsion energy (a.u.) 36.6223974507 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0133768628 0.0760436251 0.0000000000 - + -0.0133769231 0.0760444531 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20075,6 +107154,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20094,14 +107965,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113239060 + Total DFT energy = -152.860113239050 **** WARNING Zero Coefficient **** on atom " O" @@ -20110,12 +107981,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20143,7 +108026,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -20151,7 +108034,787 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -20170,14 +108833,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20190,7 +108853,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20205,7 +108868,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20214,12 +108877,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -20237,19 +108900,19 @@ task dft optimize 4 O 0.112915 -2.630097 0.000000 0.000000 -0.000009 0.000000 5 H -0.779423 -3.257895 -1.443258 -0.000001 0.000004 -0.000002 6 H -0.779423 -3.257895 1.443258 -0.000001 0.000004 0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -152.86011324 -1.0D-09 0.00001 0.00000 0.00004 0.00007 581.0 +@ 33 -152.86011324 -1.1D-09 0.00001 0.00000 0.00004 0.00007 111.5 ok ok ok @@ -20258,7 +108921,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -20270,19 +108933,19 @@ task dft optimize 7 Bend 2 1 3 105.58572 0.00000 8 Bend 3 4 5 110.30954 -0.00000 9 Bend 3 4 6 110.30954 -0.00000 - 10 Bend 5 4 6 105.82397 0.00000 + 10 Bend 5 4 6 105.82396 0.00000 11 Torsion 1 3 4 5 58.27593 -0.00000 12 Torsion 1 3 4 6 -58.27593 0.00000 - 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + 13 Torsion 2 1 3 4 180.00000 -0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20332,6 +108995,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -20345,12 +109800,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20369,14 +109824,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20389,7 +109844,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20404,7 +109859,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20420,143 +109875,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 581.1 - Time prior to 1st pass: 581.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 111.7 + Time prior to 1st pass: 111.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132383 -1.89D+02 8.09D-07 1.49D-08 583.3 - d= 0,ls=0.0,diis 2 -152.8601132400 -1.66D-09 3.02D-07 6.01D-10 585.5 - d= 0,ls=0.0,diis 3 -152.8601132400 -1.44D-11 9.53D-08 6.30D-10 587.6 + d= 0,ls=0.0,diis 1 -152.8601132383 -1.89D+02 8.09D-07 1.49D-08 112.1 + d= 0,ls=0.0,diis 2 -152.8601132399 -1.61D-09 3.02D-07 6.01D-10 112.4 + d= 0,ls=0.0,diis 3 -152.8601132400 -1.36D-11 9.53D-08 6.30D-10 112.8 - Total DFT energy = -152.860113239999 - One electron energy = -282.660642104921 - Coulomb energy = 111.777985328672 - Exchange-Corr. energy = -18.599828776689 - Nuclear repulsion energy = 36.622372312938 + Total DFT energy = -152.860113239960 + One electron energy = -282.660644631796 + Coulomb energy = 111.777986589097 + Exchange-Corr. energy = -18.599828784647 + Nuclear repulsion energy = 36.622373587385 - Numeric. integr. density = 19.999999998644 + Numeric. integr. density = 19.999999998642 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00322767 y = 0.05564827 z = 0.00000000 + x = -0.00322768 y = 0.05564832 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.227106430609 -0.259782357366 0.000000000000 - -0.259782357366 8.267388667968 0.000000000000 - 0.000000000000 0.000000000000 282.097319949844 + 282.227068679439 -0.259776269430 0.000000000000 + -0.259776269430 8.267388821792 0.000000000000 + 0.000000000000 0.000000000000 282.097282840979 Line search: - step= 1.00 grad=-7.9D-10 hess=-1.5D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-7.9D-10 hess=-1.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 34 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06657256 1.52033040 0.00000000 - 2 H 1.0000 0.81231462 1.89581869 0.00000000 - 3 H 1.0000 0.06010878 0.56429120 0.00000000 - 4 O 8.0000 0.05973018 -1.39176294 0.00000000 - 5 H 1.0000 -0.41243837 -1.72403074 -0.76373943 - 6 H 1.0000 -0.41243837 -1.72403074 0.76373943 - + 1 O 8.0000 -0.06657259 1.52033033 0.00000000 + 2 H 1.0000 0.81231463 1.89581853 0.00000000 + 3 H 1.0000 0.06010874 0.56429115 0.00000000 + 4 O 8.0000 0.05973021 -1.39176281 0.00000000 + 5 H 1.0000 -0.41243836 -1.72403066 -0.76373940 + 6 H 1.0000 -0.41243836 -1.72403066 0.76373940 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223723129 + + Effective nuclear repulsion energy (a.u.) 36.6223735874 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0135916089 0.0767004258 0.0000000000 - + -0.0135916726 0.0767012283 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20585,13 +110025,819 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -20605,14 +110851,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113239999 + Total DFT energy = -152.860113239960 **** WARNING Zero Coefficient **** on atom " O" @@ -20621,12 +110867,180 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20643,7 +111057,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -20651,6 +111065,7 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -20662,7 +111077,630 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -20681,14 +111719,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20701,7 +111739,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20716,7 +111754,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20725,12 +111763,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -20745,22 +111783,22 @@ task dft optimize 1 O -0.125804 2.873008 0.000000 0.000002 -0.000007 0.000000 2 H 1.535052 3.582578 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113589 1.066356 0.000000 -0.000001 0.000008 0.000000 - 4 O 0.112874 -2.630051 0.000000 0.000000 -0.000008 0.000000 - 5 H -0.779396 -3.257946 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779396 -3.257946 1.443258 -0.000001 0.000004 0.000002 - + 4 O 0.112874 -2.630050 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779395 -3.257946 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779395 -3.257946 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -152.86011324 -9.4D-10 0.00001 0.00000 0.00003 0.00007 596.8 +@ 34 -152.86011324 -9.1D-10 0.00001 0.00000 0.00003 0.00007 114.4 ok ok ok @@ -20769,7 +111807,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -20777,23 +111815,23 @@ task dft optimize 3 Stretch 3 4 1.95605 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44082 -0.00000 + 6 Bend 1 3 4 172.44083 -0.00000 7 Bend 2 1 3 105.58561 0.00000 8 Bend 3 4 5 110.31263 -0.00000 9 Bend 3 4 6 110.31263 -0.00000 - 10 Bend 5 4 6 105.82398 0.00000 - 11 Torsion 1 3 4 5 58.27779 -0.00000 - 12 Torsion 1 3 4 6 -58.27779 0.00000 + 10 Bend 5 4 6 105.82397 0.00000 + 11 Torsion 1 3 4 5 58.27778 -0.00000 + 12 Torsion 1 3 4 6 -58.27778 0.00000 13 Torsion 2 1 3 4 180.00000 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -20843,6 +111881,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -20856,12 +112686,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -20880,14 +112710,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -20900,7 +112730,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -20915,7 +112745,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -20931,129 +112761,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 596.8 - Time prior to 1st pass: 596.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 114.6 + Time prior to 1st pass: 114.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132393 -1.89D+02 7.66D-07 1.34D-08 599.0 - d= 0,ls=0.0,diis 2 -152.8601132408 -1.49D-09 2.87D-07 5.42D-10 601.2 - d= 0,ls=0.0,diis 3 -152.8601132408 -1.37D-11 9.07D-08 5.69D-10 603.3 + d= 0,ls=0.0,diis 1 -152.8601132393 -1.89D+02 7.66D-07 1.34D-08 115.0 + d= 0,ls=0.0,diis 2 -152.8601132407 -1.47D-09 2.87D-07 5.42D-10 115.3 + d= 0,ls=0.0,diis 3 -152.8601132407 -1.26D-11 9.07D-08 5.69D-10 115.7 - Total DFT energy = -152.860113240770 - One electron energy = -282.660603418912 - Coulomb energy = 111.777969116000 - Exchange-Corr. energy = -18.599828646348 - Nuclear repulsion energy = 36.622349708490 + Total DFT energy = -152.860113240738 + One electron energy = -282.660605807964 + Coulomb energy = 111.777970307793 + Exchange-Corr. energy = -18.599828653889 + Nuclear repulsion energy = 36.622350913322 - Numeric. integr. density = 19.999999998649 + Numeric. integr. density = 19.999999998648 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00323989 y = 0.05568529 z = 0.00000000 + x = -0.00323989 y = 0.05568534 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.227851300799 -0.261870828928 0.000000000000 - -0.261870828928 8.267230493393 0.000000000000 - 0.000000000000 0.000000000000 282.097907298617 + 282.227815617674 -0.261865135097 0.000000000000 + -0.261865135097 8.267230633809 0.000000000000 + 0.000000000000 0.000000000000 282.097872217890 Line search: - step= 1.00 grad=-7.1D-10 hess=-5.7D-11 energy= -152.860113 mode=accept + step= 1.00 grad=-7.1D-10 hess=-6.4D-11 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 35 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656721 1.52035402 0.00000000 - 2 H 1.0000 0.81233601 1.89580488 0.00000000 - 3 H 1.0000 0.06007515 0.56430931 0.00000000 - 4 O 8.0000 0.05970930 -1.39173947 0.00000000 - 5 H 1.0000 -0.41242449 -1.72405643 -0.76373940 - 6 H 1.0000 -0.41242449 -1.72405643 0.76373940 - + 1 O 8.0000 -0.06656724 1.52035396 0.00000000 + 2 H 1.0000 0.81233602 1.89580473 0.00000000 + 3 H 1.0000 0.06007511 0.56430926 0.00000000 + 4 O 8.0000 0.05970933 -1.39173935 0.00000000 + 5 H 1.0000 -0.41242447 -1.72405636 -0.76373938 + 6 H 1.0000 -0.41242447 -1.72405636 0.76373938 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223497085 + + Effective nuclear repulsion energy (a.u.) 36.6223509133 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0137970645 0.0773233270 0.0000000000 - + -0.0137971309 0.0773241038 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21103,6 +112932,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -21116,14 +113737,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113240770 + Total DFT energy = -152.860113240738 **** WARNING Zero Coefficient **** on atom " O" @@ -21173,7 +113794,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -21192,14 +114605,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -21212,7 +114625,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21227,7 +114640,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -21236,12 +114649,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -21253,25 +114666,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125794 2.873053 0.000000 0.000002 -0.000006 0.000000 - 2 H 1.535092 3.582552 0.000000 -0.000000 -0.000000 0.000000 + 1 O -0.125794 2.873052 0.000000 0.000002 -0.000006 0.000000 + 2 H 1.535092 3.582551 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113526 1.066390 0.000000 -0.000001 0.000007 0.000000 - 4 O 0.112834 -2.630006 0.000000 0.000000 -0.000008 0.000000 + 4 O 0.112834 -2.630006 0.000000 0.000001 -0.000008 0.000000 5 H -0.779369 -3.257994 -1.443258 -0.000001 0.000004 -0.000002 6 H -0.779369 -3.257994 1.443258 -0.000001 0.000004 0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -152.86011324 -7.7D-10 0.00001 0.00000 0.00003 0.00006 612.5 +@ 35 -152.86011324 -7.8D-10 0.00001 0.00000 0.00003 0.00006 117.3 ok ok ok @@ -21280,7 +114693,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -21288,23 +114701,23 @@ task dft optimize 3 Stretch 3 4 1.95605 0.00000 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.44353 -0.00000 - 7 Bend 2 1 3 105.58551 0.00000 + 6 Bend 1 3 4 172.44354 -0.00000 + 7 Bend 2 1 3 105.58550 0.00000 8 Bend 3 4 5 110.31557 -0.00000 9 Bend 3 4 6 110.31557 -0.00000 - 10 Bend 5 4 6 105.82399 0.00000 - 11 Torsion 1 3 4 5 58.27956 -0.00000 - 12 Torsion 1 3 4 6 -58.27956 0.00000 + 10 Bend 5 4 6 105.82398 0.00000 + 11 Torsion 1 3 4 5 58.27955 -0.00000 + 12 Torsion 1 3 4 6 -58.27955 0.00000 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21354,6 +114767,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -21367,12 +115572,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -21391,14 +115596,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -21411,7 +115616,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21426,7 +115631,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -21442,129 +115647,128 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 612.5 - Time prior to 1st pass: 612.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 117.5 + Time prior to 1st pass: 117.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132402 -1.89D+02 7.25D-07 1.21D-08 614.8 - d= 0,ls=0.0,diis 2 -152.8601132415 -1.33D-09 2.73D-07 4.89D-10 616.9 - d= 0,ls=0.0,diis 3 -152.8601132415 -1.07D-11 8.63D-08 5.14D-10 619.1 + d= 0,ls=0.0,diis 1 -152.8601132402 -1.89D+02 7.25D-07 1.21D-08 117.9 + d= 0,ls=0.0,diis 2 -152.8601132415 -1.33D-09 2.73D-07 4.89D-10 118.2 + d= 0,ls=0.0,diis 3 -152.8601132415 -1.08D-11 8.63D-08 5.14D-10 118.6 - Total DFT energy = -152.860113241546 - One electron energy = -282.660566690546 - Coulomb energy = 111.777953746654 - Exchange-Corr. energy = -18.599828522099 - Nuclear repulsion energy = 36.622328224445 + Total DFT energy = -152.860113241507 + One electron energy = -282.660568952923 + Coulomb energy = 111.777954875462 + Exchange-Corr. energy = -18.599828529255 + Nuclear repulsion energy = 36.622329365209 - Numeric. integr. density = 19.999999998652 + Numeric. integr. density = 19.999999998650 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00325157 y = 0.05572042 z = 0.00000000 + x = -0.00325157 y = 0.05572046 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.228558949740 -0.263866394381 0.000000000000 - -0.263866394381 8.267079160602 0.000000000000 - 0.000000000000 0.000000000000 282.098464152914 + 282.228525165547 -0.263861060386 0.000000000000 + -0.263861060386 8.267079289000 0.000000000000 + 0.000000000000 0.000000000000 282.098430934227 Line search: - step= 1.00 grad=-6.5D-10 hess=-1.3D-10 energy= -152.860113 mode=accept + step= 1.00 grad=-6.5D-10 hess=-1.2D-10 energy= -152.860113 mode=accept new step= 1.00 predicted energy= -152.860113 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 36 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656212 1.52037641 0.00000000 - 2 H 1.0000 0.81235622 1.89579201 0.00000000 - 3 H 1.0000 0.06004351 0.56432651 0.00000000 - 4 O 8.0000 0.05968935 -1.39171719 0.00000000 - 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 - 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 - + 1 O 8.0000 -0.06656215 1.52037635 0.00000000 + 2 H 1.0000 0.81235622 1.89579187 0.00000000 + 3 H 1.0000 0.06004348 0.56432646 0.00000000 + 4 O 8.0000 0.05968938 -1.39171707 0.00000000 + 5 H 1.0000 -0.41241133 -1.72408087 -0.76373935 + 6 H 1.0000 -0.41241133 -1.72408087 0.76373935 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223282244 + + Effective nuclear repulsion energy (a.u.) 36.6223293652 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0139935797 0.0779142264 0.0000000000 - + -0.0139936485 0.0779149767 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -21614,6 +115818,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -21627,14 +116623,14 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + The DFT is already converged - Total DFT energy = -152.860113241546 + Total DFT energy = -152.860113241507 **** WARNING Zero Coefficient **** on atom " O" @@ -21684,7 +116680,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -21703,14 +117491,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -21723,7 +117511,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -21738,7 +117526,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -21747,12 +117535,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -21767,22 +117555,22 @@ task dft optimize 1 O -0.125784 2.873095 0.000000 0.000002 -0.000006 0.000000 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 - 4 O 0.112797 -2.629964 0.000000 0.000000 -0.000008 0.000000 - 5 H -0.779344 -3.258041 -1.443258 -0.000001 0.000003 -0.000002 - 6 H -0.779344 -3.258041 1.443258 -0.000001 0.000003 0.000002 - + 4 O 0.112797 -2.629964 0.000000 0.000001 -0.000008 0.000000 + 5 H -0.779344 -3.258040 -1.443258 -0.000001 0.000003 -0.000002 + 6 H -0.779344 -3.258040 1.443258 -0.000001 0.000003 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -152.86011324 -7.8D-10 0.00001 0.00000 0.00003 0.00006 628.3 +@ 36 -152.86011324 -7.7D-10 0.00001 0.00000 0.00003 0.00006 120.2 ok ok ok ok @@ -21791,7 +117579,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -21806,8 +117594,8 @@ task dft optimize 10 Bend 5 4 6 105.82400 0.00000 11 Torsion 1 3 4 5 58.28124 -0.00000 12 Torsion 1 3 4 6 -58.28124 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - + 13 Torsion 2 1 3 4 180.00000 0.00000 + ---------------------- Optimization converged @@ -21816,7 +117604,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -152.86011324 -7.8D-10 0.00001 0.00000 0.00003 0.00006 628.3 +@ 36 -152.86011324 -7.7D-10 0.00001 0.00000 0.00003 0.00006 120.2 ok ok ok ok @@ -21825,7 +117613,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -21840,62 +117628,62 @@ task dft optimize 10 Bend 5 4 6 105.82400 0.00000 11 Torsion 1 3 4 5 58.28124 -0.00000 12 Torsion 1 3 4 6 -58.28124 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656212 1.52037641 0.00000000 - 2 H 1.0000 0.81235622 1.89579201 0.00000000 - 3 H 1.0000 0.06004351 0.56432651 0.00000000 - 4 O 8.0000 0.05968935 -1.39171719 0.00000000 - 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 - 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 - + 1 O 8.0000 -0.06656215 1.52037635 0.00000000 + 2 H 1.0000 0.81235622 1.89579187 0.00000000 + 3 H 1.0000 0.06004348 0.56432646 0.00000000 + 4 O 8.0000 0.05968938 -1.39171707 0.00000000 + 5 H 1.0000 -0.41241133 -1.72408087 -0.76373935 + 6 H 1.0000 -0.41241133 -1.72408087 0.76373935 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223282244 + + Effective nuclear repulsion energy (a.u.) 36.6223293652 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0139935797 0.0779142264 0.0000000000 - + -0.0139936485 0.0779149767 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 0.00003 @@ -21904,14 +117692,14 @@ task dft optimize 4 Stretch 4 5 0.95741 0.00001 5 Stretch 4 6 0.95741 0.00001 6 Bend 1 3 4 172.44608 0.47951 - 7 Bend 2 1 3 105.58541 -0.05393 + 7 Bend 2 1 3 105.58541 -0.05394 8 Bend 3 4 5 110.31838 0.27776 9 Bend 3 4 6 110.31838 0.27776 - 10 Bend 5 4 6 105.82400 -0.02698 + 10 Bend 5 4 6 105.82400 -0.02699 11 Torsion 1 3 4 5 58.28124 0.14824 12 Torsion 1 3 4 6 -58.28124 -0.14824 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -21941,18 +117729,18 @@ task dft optimize - Task times cpu: 620.7s wall: 620.7s - - + Task times cpu: 114.3s wall: 114.3s + + NWChem Input Module ------------------- - - - - + + + + Input BSSE Module - Counter Poise Approach -------------------------------------------- - + supermolecule geometry name = w2 number of monomers = 2 @@ -21962,14 +117750,14 @@ task dft optimize atoms for each monomer monomer first : 1 2 3 - monomer second : 4 5 6 - - + monomer second : 4 5 6 + + NWChem Geometry Optimization ---------------------------- - - - no constraints, skipping 0.000000000000000E+000 + + + no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000015 rms gradient threshold (grms) = 0.000010 maximum cartesian step threshold (xmax) = 0.000060 @@ -21993,74 +117781,74 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 - + Variables with the same non-blank name are constrained to be equal - - + + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656212 1.52037641 0.00000000 - 2 H 1.0000 0.81235622 1.89579201 0.00000000 - 3 H 1.0000 0.06004351 0.56432651 0.00000000 - 4 O 8.0000 0.05968935 -1.39171719 0.00000000 - 5 H 1.0000 -0.41241135 -1.72408093 -0.76373937 - 6 H 1.0000 -0.41241135 -1.72408093 0.76373937 - + 1 O 8.0000 -0.06656215 1.52037635 0.00000000 + 2 H 1.0000 0.81235622 1.89579187 0.00000000 + 3 H 1.0000 0.06004348 0.56432646 0.00000000 + 4 O 8.0000 0.05968938 -1.39171707 0.00000000 + 5 H 1.0000 -0.41241133 -1.72408087 -0.76373935 + 6 H 1.0000 -0.41241133 -1.72408087 0.76373935 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6223282244 + + Effective nuclear repulsion energy (a.u.) 36.6223293652 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0139935797 0.0779142264 0.0000000000 - + -0.0139936485 0.0779149767 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22110,6 +117898,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -22123,12 +118703,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22147,14 +118727,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22167,7 +118747,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22182,7 +118762,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22198,70 +118778,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 628.3 - Time prior to 1st pass: 628.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 120.4 + Time prior to 1st pass: 120.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601132416 -1.89D+02 3.91D-08 7.52D-12 630.6 - d= 0,ls=0.0,diis 2 -152.8601132416 -2.08D-11 1.04D-08 1.07D-11 632.7 + d= 0,ls=0.0,diis 1 -152.8601132415 -1.89D+02 3.91D-08 7.52D-12 120.8 + d= 0,ls=0.0,diis 2 -152.8601132415 -3.59D-11 1.04D-08 1.07D-11 121.1 - Total DFT energy = -152.860113241589 - One electron energy = -282.660548466737 - Coulomb energy = 111.777933194289 - Exchange-Corr. energy = -18.599826193586 - Nuclear repulsion energy = 36.622328224445 + Total DFT energy = -152.860113241548 + One electron energy = -282.660550729223 + Coulomb energy = 111.777934323227 + Exchange-Corr. energy = -18.599826200761 + Nuclear repulsion energy = 36.622329365209 - Numeric. integr. density = 19.999999998652 + Numeric. integr. density = 19.999999998650 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00325157 y = 0.05572042 z = 0.00000000 + x = -0.00325157 y = 0.05572046 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.228558949740 -0.263866394381 0.000000000000 - -0.263866394381 8.267079160602 0.000000000000 - 0.000000000000 0.000000000000 282.098464152914 + 282.228525165547 -0.263861060386 0.000000000000 + -0.263861060386 8.267079289000 0.000000000000 + 0.000000000000 0.000000000000 282.098430934227 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22310,7 +118889,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -22329,14 +119700,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22349,7 +119720,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22364,7 +119735,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22373,12 +119744,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -22394,35 +119765,35 @@ task dft optimize 2 H 1.535131 3.582527 0.000000 -0.000000 -0.000000 0.000000 3 H 0.113466 1.066422 0.000000 -0.000001 0.000007 0.000000 4 O 0.112797 -2.629964 0.000000 0.000001 -0.000008 0.000000 - 5 H -0.779344 -3.258041 -1.443258 -0.000001 0.000004 -0.000002 - 6 H -0.779344 -3.258041 1.443258 -0.000001 0.000004 0.000002 - + 5 H -0.779344 -3.258040 -1.443258 -0.000001 0.000004 -0.000002 + 6 H -0.779344 -3.258040 1.443258 -0.000001 0.000004 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06656212 1.52037641 0.00000000 - 2 H 1.0000 0.81235622 1.89579201 0.00000000 - 3 H 1.0000 0.06004351 0.56432651 0.00000000 - + 1 O 8.0000 -0.06656215 1.52037635 0.00000000 + 2 H 1.0000 0.81235622 1.89579187 0.00000000 + 3 H 1.0000 0.06004348 0.56432646 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -22431,26 +119802,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05968935 -1.39171719 0.00000000 - 2 H 1.0000 -0.41241135 -1.72408093 -0.76373937 - 3 H 1.0000 -0.41241135 -1.72408093 0.76373937 - + 1 O 8.0000 0.05968938 -1.39171707 0.00000000 + 2 H 1.0000 -0.41241133 -1.72408087 -0.76373935 + 3 H 1.0000 -0.41241133 -1.72408087 0.76373935 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -22459,12 +119830,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22514,6 +119885,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -22526,7 +120689,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22545,14 +120708,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22565,7 +120728,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22580,7 +120743,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22591,12 +120754,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -22605,57 +120768,52 @@ task dft optimize 2-e energy = 36.590601 HOMO = -0.480702 LUMO = 0.008464 - - Time after variat. SCF: 642.1 - Time prior to 1st pass: 642.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 122.9 + Time prior to 1st pass: 122.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148657 + Max. records in memory = 4 Max. recs in file = 14475008 - Grid integrated density: 9.999999778023 - Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3897791790 -8.56D+01 7.42D-03 3.89D-01 642.6 - Grid integrated density: 9.999999739062 - Requested integration accuracy: 0.10E-07 - d= 0,ls=0.0,diis 2 -76.3914447478 -1.67D-03 3.21D-03 4.20D-01 643.1 - d= 0,ls=0.0,diis 3 -76.4257391111 -3.43D-02 4.26D-04 8.84D-03 643.6 - d= 0,ls=0.0,diis 4 -76.4264610405 -7.22D-04 1.18D-04 1.40D-04 644.1 - d= 0,ls=0.0,diis 5 -76.4264726390 -1.16D-05 4.08D-05 9.25D-07 644.6 - d= 0,ls=0.0,diis 6 -76.4264728353 -1.96D-07 6.55D-06 2.88D-08 645.1 - d= 0,ls=0.0,diis 7 -76.4264728412 -5.92D-09 1.18D-06 5.15D-10 645.6 - d= 0,ls=0.0,diis 8 -76.4264728414 -1.39D-10 9.19D-08 1.27D-11 646.1 + d= 0,ls=0.0,diis 1 -76.3897792624 -8.56D+01 7.42D-03 3.89D-01 123.0 + d= 0,ls=0.0,diis 2 -76.3914448269 -1.67D-03 3.21D-03 4.20D-01 123.1 + d= 0,ls=0.0,diis 3 -76.4257391105 -3.43D-02 4.26D-04 8.84D-03 123.2 + d= 0,ls=0.0,diis 4 -76.4264610408 -7.22D-04 1.18D-04 1.40D-04 123.3 + d= 0,ls=0.0,diis 5 -76.4264726393 -1.16D-05 4.08D-05 9.25D-07 123.4 + d= 0,ls=0.0,diis 6 -76.4264728357 -1.96D-07 6.55D-06 2.88D-08 123.6 + d= 0,ls=0.0,diis 7 -76.4264728416 -5.92D-09 1.18D-06 5.15D-10 123.7 + d= 0,ls=0.0,diis 8 -76.4264728417 -1.38D-10 9.19D-08 1.27D-11 123.8 - Total DFT energy = -76.426472841385 - One electron energy = -123.033373248554 - Coulomb energy = 46.734149415206 - Exchange-Corr. energy = -9.292458386941 - Nuclear repulsion energy = 9.165209378904 + Total DFT energy = -76.426472841720 + One electron energy = -123.033373371239 + Coulomb energy = 46.734149468660 + Exchange-Corr. energy = -9.292458394244 + Nuclear repulsion energy = 9.165209455103 - Numeric. integr. density = 10.000000012064 + Numeric. integr. density = 10.000000012063 - Total iterative time = 4.0s + Total iterative time = 0.9s center of mass -------------- - x = -0.01945579 y = 2.81169609 z = 0.00000000 + x = -0.01945585 y = 2.81169596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.728942926784 -0.869479452727 0.000000000000 - -0.869479452727 2.634290429979 0.000000000000 - 0.000000000000 0.000000000000 6.363233356763 + 3.728942579878 -0.869479279921 0.000000000000 + -0.869479279921 2.634290653042 0.000000000000 + 0.000000000000 0.000000000000 6.363233232920 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22704,7 +120862,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -22723,14 +121673,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22743,7 +121693,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22758,7 +121708,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22767,12 +121717,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -22784,21 +121734,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.125784 2.873095 0.000000 0.000415 0.008136 -0.000000 - 2 H 1.535131 3.582527 0.000000 -0.001039 0.000054 0.000000 + 2 H 1.535131 3.582527 0.000000 -0.001039 0.000054 -0.000000 3 H 0.113466 1.066422 0.000000 0.000625 -0.008190 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -22848,6 +121798,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -22860,7 +122602,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -22879,14 +122621,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -22901,7 +122643,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -22916,7 +122658,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -22927,12 +122669,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -22941,55 +122683,54 @@ task dft optimize 2-e energy = 36.590601 HOMO = -0.480706 LUMO = 0.007074 - - Time after variat. SCF: 647.9 - Time prior to 1st pass: 647.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 124.4 + Time prior to 1st pass: 124.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148657 + Max. records in memory = 6 Max. recs in file = 14475008 - Grid integrated density: 9.999999788061 + Grid integrated density: 9.999999887469 Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3898620952 -8.56D+01 6.52D-03 3.92D-01 650.9 - d= 0,ls=0.0,diis 2 -76.3915011009 -1.64D-03 3.34D-03 4.21D-01 653.8 - d= 0,ls=0.0,diis 3 -76.4258313440 -3.43D-02 3.12D-04 9.16D-03 657.3 - d= 0,ls=0.0,diis 4 -76.4265773735 -7.46D-04 6.79D-05 1.40D-04 660.8 - d= 0,ls=0.0,diis 5 -76.4265890229 -1.16D-05 2.73D-05 9.20D-07 664.3 - d= 0,ls=0.0,diis 6 -76.4265892188 -1.96D-07 4.77D-06 3.10D-08 667.8 - d= 0,ls=0.0,diis 7 -76.4265892250 -6.20D-09 7.31D-07 5.84D-10 671.3 - d= 0,ls=0.0,diis 8 -76.4265892251 -1.46D-10 6.37D-08 1.36D-11 674.8 + d= 0,ls=0.0,diis 1 -76.3898621425 -8.56D+01 6.52D-03 3.92D-01 124.7 + d= 0,ls=0.0,diis 2 -76.3915010947 -1.64D-03 3.34D-03 4.21D-01 125.1 + d= 0,ls=0.0,diis 3 -76.4258313434 -3.43D-02 3.13D-04 9.16D-03 125.5 + d= 0,ls=0.0,diis 4 -76.4265773739 -7.46D-04 6.80D-05 1.40D-04 125.9 + d= 0,ls=0.0,diis 5 -76.4265890232 -1.16D-05 2.74D-05 9.20D-07 126.3 + d= 0,ls=0.0,diis 6 -76.4265892191 -1.96D-07 4.77D-06 3.10D-08 126.7 + d= 0,ls=0.0,diis 7 -76.4265892253 -6.20D-09 7.31D-07 5.84D-10 127.1 + d= 0,ls=0.0,diis 8 -76.4265892255 -1.47D-10 6.36D-08 1.36D-11 127.5 - Total DFT energy = -76.426589225113 - One electron energy = -123.035201313482 - Coulomb energy = 46.736223621644 - Exchange-Corr. energy = -9.292820912179 - Nuclear repulsion energy = 9.165209378904 + Total DFT energy = -76.426589225475 + One electron energy = -123.035201436289 + Coulomb energy = 46.736223675215 + Exchange-Corr. energy = -9.292820919505 + Nuclear repulsion energy = 9.165209455103 - Numeric. integr. density = 10.000000013477 + Numeric. integr. density = 10.000000013488 - Total iterative time = 26.9s + Total iterative time = 3.2s center of mass -------------- - x = -0.01945579 y = 2.81169609 z = 0.00000000 + x = -0.01945585 y = 2.81169596 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.728942926784 -0.869479452727 0.000000000000 - -0.869479452727 2.634290429979 0.000000000000 - 0.000000000000 0.000000000000 6.363233356763 + 3.728942579878 -0.869479279921 0.000000000000 + -0.869479279921 2.634290653042 0.000000000000 + 0.000000000000 0.000000000000 6.363233232920 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23038,7 +122779,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -23057,14 +123590,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23079,7 +123612,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23094,7 +123627,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23103,12 +123636,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -23119,25 +123652,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125784 2.873095 0.000000 0.000438 0.008119 0.000000 - 2 H 1.535131 3.582527 0.000000 -0.001054 0.000062 -0.000000 - 3 H 0.113466 1.066422 0.000000 0.000620 -0.008119 -0.000000 + 1 O -0.125784 2.873095 0.000000 0.000438 0.008119 -0.000000 + 2 H 1.535131 3.582527 0.000000 -0.001054 0.000062 0.000000 + 3 H 0.113466 1.066422 0.000000 0.000620 -0.008118 -0.000000 4 bqO 0.112797 -2.629964 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.779344 -3.258041 -1.443258 -0.000000 -0.000004 0.000001 - 6 bqH -0.779344 -3.258041 1.443258 -0.000000 -0.000004 -0.000001 - + 5 bqH -0.779344 -3.258040 -1.443258 -0.000000 -0.000004 0.000001 + 6 bqH -0.779344 -3.258040 1.443258 -0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23187,6 +123720,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -23199,7 +124524,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23218,14 +124543,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23238,7 +124563,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23253,7 +124578,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23264,12 +124589,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -23278,57 +124603,52 @@ task dft optimize 2-e energy = 36.600396 HOMO = -0.481530 LUMO = 0.008646 - - Time after variat. SCF: 689.4 - Time prior to 1st pass: 689.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 129.4 + Time prior to 1st pass: 129.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148657 + Max. records in memory = 4 Max. recs in file = 14475008 - Grid integrated density: 9.999999858084 - Requested integration accuracy: 0.10E-07 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3899506139 -8.56D+01 7.42D-03 3.89D-01 689.9 - Grid integrated density: 9.999999827837 - Requested integration accuracy: 0.10E-07 - d= 0,ls=0.0,diis 2 -76.3918003630 -1.85D-03 3.20D-03 4.18D-01 690.4 - d= 0,ls=0.0,diis 3 -76.4258013278 -3.40D-02 4.27D-04 8.78D-03 690.9 - d= 0,ls=0.0,diis 4 -76.4265181735 -7.17D-04 1.19D-04 1.39D-04 691.4 - d= 0,ls=0.0,diis 5 -76.4265297245 -1.16D-05 4.13D-05 9.40D-07 691.9 - d= 0,ls=0.0,diis 6 -76.4265299231 -1.99D-07 6.57D-06 2.85D-08 692.4 - d= 0,ls=0.0,diis 7 -76.4265299290 -5.90D-09 1.19D-06 4.95D-10 693.0 - d= 0,ls=0.0,diis 8 -76.4265299291 -1.36D-10 9.65D-08 5.92D-12 693.5 + d= 0,ls=0.0,diis 1 -76.3899506665 -8.56D+01 7.42D-03 3.89D-01 129.5 + d= 0,ls=0.0,diis 2 -76.3918004146 -1.85D-03 3.20D-03 4.18D-01 129.6 + d= 0,ls=0.0,diis 3 -76.4258013256 -3.40D-02 4.27D-04 8.78D-03 129.7 + d= 0,ls=0.0,diis 4 -76.4265181734 -7.17D-04 1.19D-04 1.39D-04 129.8 + d= 0,ls=0.0,diis 5 -76.4265297246 -1.16D-05 4.13D-05 9.40D-07 130.0 + d= 0,ls=0.0,diis 6 -76.4265299231 -1.99D-07 6.57D-06 2.85D-08 130.1 + d= 0,ls=0.0,diis 7 -76.4265299290 -5.90D-09 1.19D-06 4.95D-10 130.2 + d= 0,ls=0.0,diis 8 -76.4265299291 -1.37D-10 9.65D-08 5.92D-12 130.3 - Total DFT energy = -76.426529929095 - One electron energy = -123.077472955030 - Coulomb energy = 46.756138152555 - Exchange-Corr. energy = -9.295071562228 - Nuclear repulsion energy = 9.189876435607 + Total DFT energy = -76.426529929139 + One electron energy = -123.077472840937 + Coulomb energy = 46.756138090078 + Exchange-Corr. energy = -9.295071555523 + Nuclear repulsion energy = 9.189876377243 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012912 - Total iterative time = 4.1s + Total iterative time = 0.9s center of mass -------------- - x = 0.01295265 y = -2.70025525 z = 0.00000000 + x = 0.01295271 y = -2.70025504 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.904733238205 -1.003034023190 0.000000000000 - -1.003034023190 5.623330419829 0.000000000000 - 0.000000000000 0.000000000000 2.130889700605 + 4.904733243110 -1.003034202990 0.000000000000 + -1.003034202990 5.623330261201 0.000000000000 + 0.000000000000 0.000000000000 2.130889983992 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23377,7 +124697,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -23396,14 +125508,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23416,7 +125528,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23431,7 +125543,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23440,12 +125552,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -23457,21 +125569,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.112797 -2.629964 0.000000 0.000185 0.000130 0.000000 - 2 H -0.779344 -3.258041 -1.443258 -0.000093 -0.000065 -0.001237 - 3 H -0.779344 -3.258041 1.443258 -0.000093 -0.000065 0.001237 - + 2 H -0.779344 -3.258040 -1.443258 -0.000093 -0.000065 -0.001237 + 3 H -0.779344 -3.258040 1.443258 -0.000093 -0.000065 0.001237 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23521,6 +125633,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -23533,7 +126437,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23552,14 +126456,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23574,7 +126478,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23589,7 +126493,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23600,12 +126504,12 @@ task dft optimize Forcing the number of linearly dependent vectors to be 0 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.78154103 - + Non-variational initial energy ------------------------------ @@ -23614,53 +126518,52 @@ task dft optimize 2-e energy = 36.600396 HOMO = -0.481536 LUMO = 0.007577 - - Time after variat. SCF: 695.2 - Time prior to 1st pass: 695.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 130.9 + Time prior to 1st pass: 130.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148657 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.3900128167 -8.56D+01 7.82D-03 3.92D-01 698.2 - d= 0,ls=0.0,diis 2 -76.3918275873 -1.81D-03 3.48D-03 4.18D-01 701.1 - d= 0,ls=0.0,diis 3 -76.4258871698 -3.41D-02 3.23D-04 9.13D-03 704.6 - d= 0,ls=0.0,diis 4 -76.4266299532 -7.43D-04 1.64D-04 1.39D-04 708.1 - d= 0,ls=0.0,diis 5 -76.4266414733 -1.15D-05 4.66D-05 9.54D-07 711.6 - d= 0,ls=0.0,diis 6 -76.4266416694 -1.96D-07 8.04D-06 3.52D-08 715.2 - d= 0,ls=0.0,diis 7 -76.4266416758 -6.42D-09 9.90D-07 5.84D-10 718.7 - d= 0,ls=0.0,diis 8 -76.4266416759 -1.36D-10 6.40D-08 6.38D-12 722.2 + d= 0,ls=0.0,diis 1 -76.3900128212 -8.56D+01 7.82D-03 3.92D-01 131.3 + d= 0,ls=0.0,diis 2 -76.3918275869 -1.81D-03 3.48D-03 4.18D-01 131.6 + d= 0,ls=0.0,diis 3 -76.4258871698 -3.41D-02 3.23D-04 9.13D-03 132.0 + d= 0,ls=0.0,diis 4 -76.4266299534 -7.43D-04 1.64D-04 1.39D-04 132.4 + d= 0,ls=0.0,diis 5 -76.4266414734 -1.15D-05 4.66D-05 9.54D-07 132.8 + d= 0,ls=0.0,diis 6 -76.4266416694 -1.96D-07 8.05D-06 3.52D-08 133.2 + d= 0,ls=0.0,diis 7 -76.4266416759 -6.42D-09 9.91D-07 5.84D-10 133.6 + d= 0,ls=0.0,diis 8 -76.4266416760 -1.35D-10 6.40D-08 6.38D-12 134.0 - Total DFT energy = -76.426641675934 - One electron energy = -123.079038308458 - Coulomb energy = 46.757924498072 - Exchange-Corr. energy = -9.295404301155 - Nuclear repulsion energy = 9.189876435607 + Total DFT energy = -76.426641675986 + One electron energy = -123.079038194537 + Coulomb energy = 46.757924435795 + Exchange-Corr. energy = -9.295404294488 + Nuclear repulsion energy = 9.189876377243 - Numeric. integr. density = 10.000000013737 + Numeric. integr. density = 10.000000013739 - Total iterative time = 27.0s + Total iterative time = 3.2s center of mass -------------- - x = 0.01295265 y = -2.70025525 z = 0.00000000 + x = 0.01295271 y = -2.70025504 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.904733238205 -1.003034023190 0.000000000000 - -1.003034023190 5.623330419829 0.000000000000 - 0.000000000000 0.000000000000 2.130889700605 + 4.904733243110 -1.003034202990 0.000000000000 + -1.003034202990 5.623330261201 0.000000000000 + 0.000000000000 0.000000000000 2.130889983992 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23709,7 +126612,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -23728,14 +127423,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23750,7 +127445,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23765,7 +127460,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -23774,12 +127469,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -23790,19 +127485,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.125784 2.873095 0.000000 -0.000002 0.000011 -0.000000 + 1 bqO -0.125784 2.873095 0.000000 -0.000002 0.000011 0.000000 2 bqH 1.535131 3.582527 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.113466 1.066422 0.000000 -0.000001 0.000021 -0.000000 + 3 bqH 0.113466 1.066422 0.000000 -0.000001 0.000021 0.000000 4 O 0.112797 -2.629964 0.000000 0.000174 0.000128 0.000000 - 5 H -0.779344 -3.258041 -1.443258 -0.000090 -0.000084 -0.001231 - 6 H -0.779344 -3.258041 1.443258 -0.000090 -0.000084 0.001231 - + 5 H -0.779344 -3.258040 -1.443258 -0.000090 -0.000084 -0.001231 + 6 H -0.779344 -3.258040 1.443258 -0.000090 -0.000084 0.001231 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -23810,24 +127505,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125784 2.873095 0.000000 -0.000019 0.000001 -0.000000 - 2 H 1.535131 3.582527 0.000000 0.000004 -0.000016 0.000000 + 1 O -0.125784 2.873095 0.000000 -0.000019 0.000001 0.000000 + 2 H 1.535131 3.582527 0.000000 0.000004 -0.000016 -0.000000 3 H 0.113466 1.066422 0.000000 0.000005 -0.000085 0.000000 - 4 O 0.112797 -2.629964 0.000000 0.000016 0.000048 -0.000000 - 5 H -0.779344 -3.258041 -1.443258 -0.000003 0.000026 -0.000009 - 6 H -0.779344 -3.258041 1.443258 -0.000003 0.000026 0.000009 - - + 4 O 0.112797 -2.629964 0.000000 0.000016 0.000048 0.000000 + 5 H -0.779344 -3.258040 -1.443258 -0.000003 0.000026 -0.000009 + 6 H -0.779344 -3.258040 1.443258 -0.000003 0.000026 0.000009 - BSSE error = 0.000116383728 - Supermolecular energy = -152.860113241589 - Corrected energy = -152.859996857861 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000116383756 + Supermolecular energy = -152.860113241548 + Corrected energy = -152.859996857793 + + no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -152.85999686 0.0D+00 0.00010 0.00003 0.00000 0.00000 736.9 +@ 0 -152.85999686 0.0D+00 0.00010 0.00003 0.00000 0.00000 135.8 @@ -23836,7 +127531,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -23851,27 +127546,27 @@ task dft optimize 10 Bend 5 4 6 105.82400 0.00001 11 Torsion 1 3 4 5 58.28124 -0.00001 12 Torsion 1 3 4 6 -58.28124 0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -23879,12 +127574,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23909,6 +127616,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -23917,6 +127630,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -23934,12 +128421,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -23958,14 +128445,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -23978,7 +128465,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -23993,7 +128480,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -24009,92 +128496,91 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 737.0 - Time prior to 1st pass: 737.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 136.0 + Time prior to 1st pass: 136.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148657 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601114230 -1.89D+02 4.28D-05 1.19D-05 739.2 - d= 0,ls=0.0,diis 2 -152.8601127168 -1.29D-06 1.15D-05 1.42D-06 741.4 - d= 0,ls=0.0,diis 3 -152.8601127262 -9.43D-09 3.42D-06 1.46D-06 743.5 - d= 0,ls=0.0,diis 4 -152.8601128464 -1.20D-07 1.07D-06 1.61D-09 745.7 - d= 0,ls=0.0,diis 5 -152.8601128468 -3.73D-10 1.86D-07 1.56D-10 747.8 + d= 0,ls=0.0,diis 1 -152.8601114281 -1.89D+02 4.28D-05 1.19D-05 136.3 + d= 0,ls=0.0,diis 2 -152.8601127171 -1.29D-06 1.15D-05 1.42D-06 136.7 + d= 0,ls=0.0,diis 3 -152.8601127266 -9.49D-09 3.42D-06 1.45D-06 137.0 + d= 0,ls=0.0,diis 4 -152.8601128464 -1.20D-07 1.07D-06 1.60D-09 137.4 + d= 0,ls=0.0,diis 5 -152.8601128467 -3.73D-10 1.86D-07 1.55D-10 137.8 - Total DFT energy = -152.860112846764 - One electron energy = -282.606169404665 - Coulomb energy = 111.750632203483 - Exchange-Corr. energy = -18.599715688058 - Nuclear repulsion energy = 36.595140042476 + Total DFT energy = -152.860112846732 + One electron energy = -282.606175646938 + Coulomb energy = 111.750635290702 + Exchange-Corr. energy = -18.599715755627 + Nuclear repulsion energy = 36.595143265132 - Numeric. integr. density = 19.999999998525 + Numeric. integr. density = 19.999999998533 + + Total iterative time = 1.8s - Total iterative time = 10.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00336961 y = 0.05656107 z = 0.00000000 + x = -0.00336916 y = 0.05655876 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.041520253390 -0.363025190371 0.000000000000 - -0.363025190371 8.264368378228 0.000000000000 - 0.000000000000 0.000000000000 282.908780629469 - - + 283.041426924397 -0.362949328848 0.000000000000 + -0.362949328848 8.264372325118 0.000000000000 + 0.000000000000 0.000000000000 282.908692570424 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06605141 1.52305920 0.00000000 - 2 H 1.0000 0.81340535 1.89721996 0.00000000 - 3 H 1.0000 0.05912890 0.56692382 0.00000000 - + 1 O 8.0000 -0.06605165 1.52305752 0.00000000 + 2 H 1.0000 0.81340358 1.89722176 0.00000000 + 3 H 1.0000 0.05913218 0.56692281 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -24103,26 +128589,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05902851 -1.39333079 0.00000000 - 2 H 1.0000 -0.41240355 -1.72662816 -0.76373637 - 3 H 1.0000 -0.41240355 -1.72662816 0.76373637 - + 1 O 8.0000 0.05902933 -1.39333203 0.00000000 + 2 H 1.0000 -0.41240458 -1.72662709 -0.76373631 + 3 H 1.0000 -0.41240458 -1.72662709 0.76373631 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -24131,12 +128617,49 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24186,6 +128709,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -24198,7 +129476,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24217,14 +129495,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -24237,7 +129515,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24252,7 +129530,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -24268,34 +129546,1005 @@ task dft optimize - Time after variat. SCF: 747.9 - Time prior to 1st pass: 747.9 - Local filesystem for scratch_dir + Time after variat. SCF: 137.9 + Time prior to 1st pass: 137.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148637 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264739055 -8.56D+01 1.40D-05 4.15D-06 748.4 - d= 0,ls=0.0,diis 2 -76.4264743588 -4.53D-07 2.36D-06 5.74D-08 748.9 - d= 0,ls=0.0,diis 3 -76.4264743675 -8.75D-09 7.28D-07 9.13D-09 749.4 - d= 0,ls=0.0,diis 4 -76.4264743681 -5.99D-10 3.02D-07 3.05D-09 749.9 + d= 0,ls=0.0,diis 1 -76.4264739108 -8.56D+01 1.40D-05 4.13D-06 138.0 + d= 0,ls=0.0,diis 2 -76.4264743617 -4.51D-07 2.36D-06 5.71D-08 138.2 + d= 0,ls=0.0,diis 3 -76.4264743704 -8.70D-09 7.27D-07 9.15D-09 138.3 + d= 0,ls=0.0,diis 4 -76.4264743710 -6.01D-10 3.01D-07 3.03D-09 138.4 - Total DFT energy = -76.426474368099 - One electron energy = -123.034297751825 - Coulomb energy = 46.734678059775 - Exchange-Corr. energy = -9.292521794239 - Nuclear repulsion energy = 9.165667118190 + Total DFT energy = -76.426474370996 + One electron energy = -123.034299579666 + Coulomb energy = 46.734678794976 + Exchange-Corr. energy = -9.292521880045 + Nuclear repulsion energy = 9.165668293738 - Numeric. integr. density = 10.000000012051 + Numeric. integr. density = 10.000000012056 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = -0.01858472 y = 2.81662134 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.725837868018 -0.871264936166 0.000000000000 + -0.871264936166 2.636757908065 0.000000000000 + 0.000000000000 0.000000000000 6.362595776083 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 138.5 + Time prior to 1st pass: 138.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265896374 -8.56D+01 3.76D-05 6.47D-06 138.9 + d= 0,ls=0.0,diis 2 -76.4265901955 -5.58D-07 6.28D-06 7.15D-07 139.3 + d= 0,ls=0.0,diis 3 -76.4265902012 -5.77D-09 3.31D-06 7.07D-07 139.7 + d= 0,ls=0.0,diis 4 -76.4265902587 -5.75D-08 5.62D-07 7.10D-10 140.1 + d= 0,ls=0.0,diis 5 -76.4265902589 -1.32D-10 9.75D-08 6.20D-11 140.5 + + + Total DFT energy = -76.426590258857 + One electron energy = -123.036007514917 + Coulomb energy = 46.736616518852 + Exchange-Corr. energy = -9.292867556530 + Nuclear repulsion energy = 9.165668293738 + + Numeric. integr. density = 10.000000013484 Total iterative time = 2.0s @@ -24303,18 +130552,18 @@ task dft optimize center of mass -------------- - x = -0.01858447 y = 2.81662409 z = 0.00000000 + x = -0.01858472 y = 2.81662134 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.725832124489 -0.871268393249 0.000000000000 - -0.871268393249 2.636765249491 0.000000000000 - 0.000000000000 0.000000000000 6.362597373979 - + 3.725837868018 -0.871264936166 0.000000000000 + -0.871264936166 2.636757908065 0.000000000000 + 0.000000000000 0.000000000000 6.362595776083 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24364,6 +130613,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -24376,188 +131417,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 749.9 - Time prior to 1st pass: 749.9 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148637 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265896318 -8.56D+01 3.76D-05 6.49D-06 753.5 - d= 0,ls=0.0,diis 2 -76.4265901925 -5.61D-07 6.29D-06 7.17D-07 757.0 - d= 0,ls=0.0,diis 3 -76.4265901982 -5.75D-09 3.31D-06 7.10D-07 760.5 - d= 0,ls=0.0,diis 4 -76.4265902559 -5.77D-08 5.63D-07 7.14D-10 764.0 - d= 0,ls=0.0,diis 5 -76.4265902560 -1.31D-10 9.76D-08 6.23D-11 767.5 - - - Total DFT energy = -76.426590256015 - One electron energy = -123.036005398749 - Coulomb energy = 46.736615455044 - Exchange-Corr. energy = -9.292867430500 - Nuclear repulsion energy = 9.165667118190 - - Numeric. integr. density = 10.000000013483 - - Total iterative time = 17.6s - - - - center of mass - -------------- - x = -0.01858447 y = 2.81662409 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.725832124489 -0.871268393249 0.000000000000 - -0.871268393249 2.636765249491 0.000000000000 - 0.000000000000 0.000000000000 6.362597373979 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -24576,14 +131436,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -24596,7 +131456,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24611,7 +131471,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -24627,53 +131487,52 @@ task dft optimize - Time after variat. SCF: 767.5 - Time prior to 1st pass: 767.5 - Local filesystem for scratch_dir + Time after variat. SCF: 140.7 + Time prior to 1st pass: 140.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148616 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265295965 -8.56D+01 1.71D-05 3.32D-06 768.1 - d= 0,ls=0.0,diis 2 -76.4265299384 -3.42D-07 2.08D-06 5.56D-08 768.6 - d= 0,ls=0.0,diis 3 -76.4265299461 -7.67D-09 1.00D-06 1.92D-09 769.1 - d= 0,ls=0.0,diis 4 -76.4265299465 -3.53D-10 3.54D-07 3.08D-10 769.6 + d= 0,ls=0.0,diis 1 -76.4265295985 -8.56D+01 1.71D-05 3.30D-06 140.8 + d= 0,ls=0.0,diis 2 -76.4265299387 -3.40D-07 2.08D-06 5.53D-08 140.9 + d= 0,ls=0.0,diis 3 -76.4265299463 -7.63D-09 9.97D-07 1.91D-09 141.0 + d= 0,ls=0.0,diis 4 -76.4265299466 -3.51D-10 3.53D-07 3.05D-10 141.1 - Total DFT energy = -76.426529946472 - One electron energy = -123.077615301861 - Coulomb energy = 46.756221648052 - Exchange-Corr. energy = -9.295081554995 - Nuclear repulsion energy = 9.189945262332 + Total DFT energy = -76.426529946644 + One electron energy = -123.077614183452 + Coulomb energy = 46.756220981251 + Exchange-Corr. energy = -9.295081477829 + Nuclear repulsion energy = 9.189944733386 - Numeric. integr. density = 10.000000012913 + Numeric. integr. density = 10.000000012912 - Total iterative time = 2.1s + Total iterative time = 0.5s center of mass -------------- - x = 0.01184526 y = -2.70350196 z = 0.00000000 + x = 0.01184641 y = -2.70350381 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.908673059946 -1.004427011115 0.000000000000 - -1.004427011115 5.619264525674 0.000000000000 - 0.000000000000 0.000000000000 2.130829583471 - + 4.908662540855 -1.004423992380 0.000000000000 + -1.004423992380 5.619275046304 0.000000000000 + 0.000000000000 0.000000000000 2.130830908067 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -24705,6 +131564,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -24717,12 +131582,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -24735,7 +132386,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -24754,14 +132405,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -24776,7 +132427,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -24791,7 +132442,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -24807,131 +132458,718 @@ task dft optimize - Time after variat. SCF: 769.6 - Time prior to 1st pass: 769.6 - Local filesystem for scratch_dir + Time after variat. SCF: 141.3 + Time prior to 1st pass: 141.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148616 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266406041 -8.56D+01 2.69D-05 4.35D-06 773.2 - d= 0,ls=0.0,diis 2 -76.4266412301 -6.26D-07 9.70D-06 6.68D-07 776.7 - d= 0,ls=0.0,diis 3 -76.4266412483 -1.82D-08 2.42D-06 5.22D-07 780.2 - d= 0,ls=0.0,diis 4 -76.4266412919 -4.37D-08 6.65D-07 2.40D-09 783.7 - d= 0,ls=0.0,diis 5 -76.4266412924 -4.50D-10 2.47D-07 1.67D-10 787.2 + d= 0,ls=0.0,diis 1 -76.4266406070 -8.56D+01 2.69D-05 4.33D-06 141.7 + d= 0,ls=0.0,diis 2 -76.4266412305 -6.24D-07 9.69D-06 6.67D-07 142.1 + d= 0,ls=0.0,diis 3 -76.4266412488 -1.82D-08 2.41D-06 5.20D-07 142.5 + d= 0,ls=0.0,diis 4 -76.4266412923 -4.35D-08 6.64D-07 2.39D-09 142.9 + d= 0,ls=0.0,diis 5 -76.4266412927 -4.48D-10 2.46D-07 1.66D-10 143.3 - Total DFT energy = -76.426641292388 - One electron energy = -123.079143710754 - Coulomb energy = 46.757965807463 - Exchange-Corr. energy = -9.295408651429 - Nuclear repulsion energy = 9.189945262332 + Total DFT energy = -76.426641292748 + One electron energy = -123.079142734929 + Coulomb energy = 46.757965302908 + Exchange-Corr. energy = -9.295408594113 + Nuclear repulsion energy = 9.189944733386 - Numeric. integr. density = 10.000000013748 + Numeric. integr. density = 10.000000013750 - Total iterative time = 17.6s + Total iterative time = 2.0s center of mass -------------- - x = 0.01184526 y = -2.70350196 z = 0.00000000 + x = 0.01184641 y = -2.70350381 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.908673059946 -1.004427011115 0.000000000000 - -1.004427011115 5.619264525674 0.000000000000 - 0.000000000000 0.000000000000 2.130829583471 + 4.908662540855 -1.004423992380 0.000000000000 + -1.004423992380 5.619275046304 0.000000000000 + 0.000000000000 0.000000000000 2.130830908067 - BSSE error = 0.000115887916 - Supermolecular energy = -152.860112846764 - Corrected energy = -152.859996958848 + BSSE error = 0.000115887861 + Supermolecular energy = -152.860112846732 + Corrected energy = -152.859996958870 Line search: step= 1.00 grad=-9.0D-07 hess= 8.0D-07 energy= -152.859997 mode=downhill new step= 0.56 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 1 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06627449 1.52188777 0.00000000 - 2 H 1.0000 0.81294732 1.89659671 0.00000000 - 3 H 1.0000 0.05952836 0.56578947 0.00000000 - 4 O 8.0000 0.05931716 -1.39262615 0.00000000 - 5 H 1.0000 -0.41240704 -1.72551596 -0.76373774 - 6 H 1.0000 -0.41240704 -1.72551596 0.76373774 - + 1 O 8.0000 -0.06627460 1.52188698 0.00000000 + 2 H 1.0000 0.81294640 1.89659776 0.00000000 + 3 H 1.0000 0.05953013 0.56578906 0.00000000 + 4 O 8.0000 0.05931759 -1.39262691 0.00000000 + 5 H 1.0000 -0.41240762 -1.72551551 -0.76373769 + 6 H 1.0000 -0.41240762 -1.72551551 0.76373769 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.6070018255 + + Effective nuclear repulsion energy (a.u.) 36.6070022034 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0151121981 0.0858828259 0.0000000000 - + -0.0151080907 0.0858623348 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 @@ -24947,7 +133185,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -24968,6 +133206,210 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -24981,12 +133423,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25005,14 +133447,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25025,7 +133467,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25040,7 +133482,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25056,73 +133498,72 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 787.3 - Time prior to 1st pass: 787.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 143.5 + Time prior to 1st pass: 143.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148616 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601128457 -1.89D+02 1.86D-05 2.27D-06 789.5 - d= 0,ls=0.0,diis 2 -152.8601130918 -2.46D-07 5.05D-06 2.69D-07 791.7 - d= 0,ls=0.0,diis 3 -152.8601130936 -1.73D-09 1.49D-06 2.78D-07 793.8 - d= 0,ls=0.0,diis 4 -152.8601131164 -2.29D-08 4.64D-07 3.03D-10 795.9 - d= 0,ls=0.0,diis 5 -152.8601131165 -6.65D-11 8.32D-08 2.71D-11 798.1 + d= 0,ls=0.0,diis 1 -152.8601128467 -1.89D+02 1.86D-05 2.26D-06 143.9 + d= 0,ls=0.0,diis 2 -152.8601130918 -2.45D-07 5.04D-06 2.69D-07 144.3 + d= 0,ls=0.0,diis 3 -152.8601130936 -1.75D-09 1.49D-06 2.77D-07 144.6 + d= 0,ls=0.0,diis 4 -152.8601131164 -2.28D-08 4.64D-07 3.02D-10 145.0 + d= 0,ls=0.0,diis 5 -152.8601131164 -7.07D-11 8.29D-08 2.70D-11 145.3 - Total DFT energy = -152.860113116510 - One electron energy = -282.629873093307 - Coulomb energy = 111.762519033903 - Exchange-Corr. energy = -18.599760882619 - Nuclear repulsion energy = 36.607001825513 + Total DFT energy = -152.860113116448 + One electron energy = -282.629873688556 + Coulomb energy = 111.762519279686 + Exchange-Corr. energy = -18.599760910984 + Nuclear repulsion energy = 36.607002203405 - Numeric. integr. density = 19.999999998538 + Numeric. integr. density = 19.999999998536 + + Total iterative time = 1.8s - Total iterative time = 10.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00331806 y = 0.05619405 z = 0.00000000 + x = -0.00331781 y = 0.05619283 z = 0.00000000 moments of inertia (a.u.) ------------------ - 282.686385240244 -0.319681502461 0.000000000000 - -0.319681502461 8.265543458828 0.000000000000 - 0.000000000000 0.000000000000 282.554790746075 + 282.686375827181 -0.319643573485 0.000000000000 + -0.319643573485 8.265545556674 0.000000000000 + 0.000000000000 0.000000000000 282.554784376685 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25171,7 +133612,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -25190,14 +134423,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25210,7 +134443,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25225,7 +134458,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25234,12 +134467,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -25251,39 +134484,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125241 2.875951 0.000000 0.000018 -0.000020 0.000000 - 2 H 1.536248 3.584048 0.000000 -0.000002 0.000010 0.000000 - 3 H 0.112492 1.069187 0.000000 -0.000015 0.000065 0.000000 - 4 O 0.112093 -2.631682 0.000000 -0.000002 -0.000060 0.000000 - 5 H -0.779336 -3.260752 -1.443255 0.000001 0.000002 -0.000002 - 6 H -0.779336 -3.260752 1.443255 0.000001 0.000002 0.000002 - + 1 O -0.125241 2.875949 0.000000 0.000018 -0.000020 0.000000 + 2 H 1.536246 3.584050 0.000000 -0.000002 0.000010 0.000000 + 3 H 0.112496 1.069186 0.000000 -0.000015 0.000066 0.000000 + 4 O 0.112094 -2.631683 0.000000 -0.000002 -0.000060 0.000000 + 5 H -0.779337 -3.260752 -1.443255 0.000001 0.000002 -0.000002 + 6 H -0.779337 -3.260752 1.443255 0.000001 0.000002 0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06627449 1.52188777 0.00000000 - 2 H 1.0000 0.81294732 1.89659671 0.00000000 - 3 H 1.0000 0.05952836 0.56578947 0.00000000 - + 1 O 8.0000 -0.06627460 1.52188698 0.00000000 + 2 H 1.0000 0.81294640 1.89659776 0.00000000 + 3 H 1.0000 0.05953013 0.56578906 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -25292,26 +134525,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05931716 -1.39262615 0.00000000 - 2 H 1.0000 -0.41240704 -1.72551596 -0.76373774 - 3 H 1.0000 -0.41240704 -1.72551596 0.76373774 - + 1 O 8.0000 0.05931759 -1.39262691 0.00000000 + 2 H 1.0000 -0.41240762 -1.72551551 -0.76373769 + 3 H 1.0000 -0.41240762 -1.72551551 0.76373769 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -25320,12 +134553,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25375,6 +134608,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -25387,7 +135412,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -25406,14 +135431,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25426,7 +135451,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25441,7 +135466,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25457,34 +135482,1935 @@ task dft optimize - Time after variat. SCF: 807.2 - Time prior to 1st pass: 807.2 - Local filesystem for scratch_dir + Time after variat. SCF: 147.0 + Time prior to 1st pass: 147.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148616 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264736159 -8.56D+01 6.12D-06 7.91D-07 807.7 - d= 0,ls=0.0,diis 2 -76.4264737021 -8.62D-08 1.01D-06 1.09D-08 808.2 - d= 0,ls=0.0,diis 3 -76.4264737038 -1.67D-09 3.08D-07 1.37D-09 808.7 - d= 0,ls=0.0,diis 4 -76.4264737039 -8.69D-11 1.25D-07 5.62D-10 809.2 + d= 0,ls=0.0,diis 1 -76.4264736183 -8.56D+01 6.10D-06 7.86D-07 147.2 + d= 0,ls=0.0,diis 2 -76.4264737040 -8.57D-08 1.01D-06 1.08D-08 147.3 + d= 0,ls=0.0,diis 3 -76.4264737057 -1.66D-09 3.08D-07 1.38D-09 147.4 + d= 0,ls=0.0,diis 4 -76.4264737057 -8.70D-11 1.25D-07 5.60D-10 147.5 - Total DFT energy = -76.426473703850 - One electron energy = -123.033780432134 - Coulomb energy = 46.734317873860 - Exchange-Corr. energy = -9.292478346617 - Nuclear repulsion energy = 9.165467201040 + Total DFT energy = -76.426473705739 + One electron energy = -123.033781805773 + Coulomb energy = 46.734318604499 + Exchange-Corr. energy = -9.292478433722 + Nuclear repulsion energy = 9.165467929258 - Numeric. integr. density = 10.000000012061 + Numeric. integr. density = 10.000000012065 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = -0.01896515 y = 2.81447104 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.727194380131 -0.870486235204 0.000000000000 + -0.870486235204 2.635679734007 0.000000000000 + 0.000000000000 0.000000000000 6.362874114138 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125241 2.875949 0.000000 0.000427 0.008077 -0.000000 + 2 H 1.536246 3.584050 0.000000 -0.001036 0.000056 -0.000000 + 3 H 0.112496 1.069186 0.000000 0.000610 -0.008134 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 148.0 + Time prior to 1st pass: 148.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265896917 -8.56D+01 1.64D-05 1.23D-06 148.4 + d= 0,ls=0.0,diis 2 -76.4265897980 -1.06D-07 2.73D-06 1.35D-07 148.8 + d= 0,ls=0.0,diis 3 -76.4265897990 -1.06D-09 1.45D-06 1.34D-07 149.2 + d= 0,ls=0.0,diis 4 -76.4265898099 -1.09D-08 2.44D-07 1.35D-10 149.6 + d= 0,ls=0.0,diis 5 -76.4265898100 -2.46D-11 4.22D-08 1.17D-11 150.0 + + + Total DFT energy = -76.426589809968 + One electron energy = -123.035653141860 + Coulomb energy = 46.736442327713 + Exchange-Corr. energy = -9.292846925079 + Nuclear repulsion energy = 9.165467929258 + + Numeric. integr. density = 10.000000013486 Total iterative time = 2.0s @@ -25492,13 +137418,13 @@ task dft optimize center of mass -------------- - x = -0.01896505 y = 2.81447229 z = 0.00000000 + x = -0.01896515 y = 2.81447104 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.727191522324 -0.870488134971 0.000000000000 - -0.870488134971 2.635683591589 0.000000000000 - 0.000000000000 0.000000000000 6.362875113913 + 3.727194380131 -0.870486235204 0.000000000000 + -0.870486235204 2.635679734007 0.000000000000 + 0.000000000000 0.000000000000 6.362874114138 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25547,7 +137473,1752 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.125241 2.875949 0.000000 0.000450 0.008060 -0.000000 + 2 H 1.536246 3.584050 0.000000 -0.001051 0.000064 0.000000 + 3 H 0.112496 1.069186 0.000000 0.000605 -0.008063 -0.000000 + 4 bqO 0.112094 -2.631683 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779337 -3.260752 -1.443255 -0.000000 -0.000004 0.000001 + 6 bqH -0.779337 -3.260752 1.443255 -0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.74 | + ---------------------------------------- + | WALL | 0.01 | 0.74 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -25566,14 +139237,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -25586,7 +139257,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -25601,165 +139272,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.125241 2.875951 0.000000 0.000426 0.008077 0.000000 - 2 H 1.536248 3.584048 0.000000 -0.001036 0.000056 -0.000000 - 3 H 0.112492 1.069187 0.000000 0.000610 -0.008134 -0.000000 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -25775,49 +139288,47 @@ task dft optimize - Time after variat. SCF: 810.9 - Time prior to 1st pass: 810.9 - Local filesystem for scratch_dir + Time after variat. SCF: 151.8 + Time prior to 1st pass: 151.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148616 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265896893 -8.56D+01 1.64D-05 1.24D-06 814.5 - d= 0,ls=0.0,diis 2 -76.4265897961 -1.07D-07 2.74D-06 1.36D-07 818.0 - d= 0,ls=0.0,diis 3 -76.4265897972 -1.06D-09 1.45D-06 1.35D-07 821.5 - d= 0,ls=0.0,diis 4 -76.4265898081 -1.10D-08 2.44D-07 1.35D-10 825.0 - d= 0,ls=0.0,diis 5 -76.4265898081 -2.45D-11 4.23D-08 1.17D-11 828.5 + d= 0,ls=0.0,diis 1 -76.4265298727 -8.56D+01 7.42D-06 6.29D-07 152.0 + d= 0,ls=0.0,diis 2 -76.4265299373 -6.47D-08 9.00D-07 1.06D-08 152.1 + d= 0,ls=0.0,diis 3 -76.4265299388 -1.43D-09 4.28D-07 5.08D-10 152.2 + d= 0,ls=0.0,diis 4 -76.4265299388 -6.74D-11 1.35D-07 1.81D-10 152.3 - Total DFT energy = -76.426589808131 - One electron energy = -123.035651843708 - Coulomb energy = 46.736441683004 - Exchange-Corr. energy = -9.292846848466 - Nuclear repulsion energy = 9.165467201040 + Total DFT energy = -76.426529938837 + One electron energy = -123.077563505471 + Coulomb energy = 46.756197366359 + Exchange-Corr. energy = -9.295078661650 + Nuclear repulsion energy = 9.189914861924 - Numeric. integr. density = 10.000000013474 + Numeric. integr. density = 10.000000012912 - Total iterative time = 17.6s + Total iterative time = 0.5s center of mass -------------- - x = -0.01896505 y = 2.81447229 z = 0.00000000 + x = 0.01232953 y = -2.70208537 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.727191522324 -0.870488134971 0.000000000000 - -0.870488134971 2.635683591589 0.000000000000 - 0.000000000000 0.000000000000 6.362875113913 + 4.906946767890 -1.003818932206 0.000000000000 + -1.003818932206 5.621046435828 0.000000000000 + 0.000000000000 0.000000000000 2.130856196549 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -25866,106 +139377,54 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - - - NWChem DFT Gradient Module - -------------------------- - - + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - charge = 0.00 - wavefunction = closed shell + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - DFT ENERGY GRADIENTS + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + - atom coordinates gradient - x y z x y z - 1 O -0.125241 2.875951 0.000000 0.000450 0.008060 0.000000 - 2 H 1.536248 3.584048 0.000000 -0.001051 0.000064 -0.000000 - 3 H 0.112492 1.069187 0.000000 0.000605 -0.008063 -0.000000 - 4 bqO 0.112093 -2.631682 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.779336 -3.260752 -1.443255 -0.000000 -0.000004 0.000001 - 6 bqH -0.779336 -3.260752 1.443255 -0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 8.44 | - ---------------------------------------- - | WALL | 0.01 | 8.44 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26016,18 +139475,701 @@ task dft optimize - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + - Caching 1-el integrals - + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -26046,14 +140188,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26066,7 +140208,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26081,7 +140223,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26091,171 +140233,11 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 - Forcing the number of linearly dependent vectors to be 0 - Loading old vectors from job with title : - - - - Time after variat. SCF: 843.2 - Time prior to 1st pass: 843.2 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148616 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265298722 -8.56D+01 7.44D-06 6.33D-07 843.7 - d= 0,ls=0.0,diis 2 -76.4265299372 -6.50D-08 9.03D-07 1.07D-08 844.2 - d= 0,ls=0.0,diis 3 -76.4265299386 -1.44D-09 4.29D-07 5.11D-10 844.7 - d= 0,ls=0.0,diis 4 -76.4265299387 -6.72D-11 1.35D-07 1.83D-10 845.3 - - - Total DFT energy = -76.426529938706 - One electron energy = -123.077564183671 - Coulomb energy = 46.756197773070 - Exchange-Corr. energy = -9.295078708469 - Nuclear repulsion energy = 9.189915180363 - - Numeric. integr. density = 10.000000012908 - - Total iterative time = 2.1s - - - - center of mass - -------------- - x = 0.01232894 y = -2.70208419 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.906952409717 -1.003820464522 0.000000000000 - -1.003820464522 5.621040872001 0.000000000000 - 0.000000000000 0.000000000000 2.130855328721 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -26266,22 +140248,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.112093 -2.631682 0.000000 0.000181 0.000128 0.000000 - 2 H -0.779336 -3.260752 -1.443255 -0.000090 -0.000064 -0.001234 - 3 H -0.779336 -3.260752 1.443255 -0.000090 -0.000064 0.001234 - + 1 O 0.112094 -2.631683 0.000000 0.000181 0.000128 0.000000 + 2 H -0.779337 -3.260752 -1.443255 -0.000091 -0.000064 -0.001234 + 3 H -0.779337 -3.260752 1.443255 -0.000091 -0.000064 0.001234 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26331,6 +140313,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -26343,7 +141117,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26362,14 +141136,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26384,7 +141158,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26399,7 +141173,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26415,49 +141189,48 @@ task dft optimize - Time after variat. SCF: 846.9 - Time prior to 1st pass: 846.9 - Local filesystem for scratch_dir + Time after variat. SCF: 152.8 + Time prior to 1st pass: 152.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148616 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266413295 -8.56D+01 1.17D-05 8.27D-07 850.5 - d= 0,ls=0.0,diis 2 -76.4266414481 -1.19D-07 4.25D-06 1.28D-07 854.0 - d= 0,ls=0.0,diis 3 -76.4266414516 -3.48D-09 1.05D-06 9.96D-08 857.5 - d= 0,ls=0.0,diis 4 -76.4266414599 -8.33D-09 2.88D-07 4.49D-10 861.0 - d= 0,ls=0.0,diis 5 -76.4266414600 -8.33D-11 1.07D-07 3.15D-11 864.5 + d= 0,ls=0.0,diis 1 -76.4266413302 -8.56D+01 1.17D-05 8.23D-07 153.2 + d= 0,ls=0.0,diis 2 -76.4266414484 -1.18D-07 4.25D-06 1.28D-07 153.6 + d= 0,ls=0.0,diis 3 -76.4266414518 -3.48D-09 1.05D-06 9.92D-08 154.0 + d= 0,ls=0.0,diis 4 -76.4266414601 -8.30D-09 2.87D-07 4.48D-10 154.4 + d= 0,ls=0.0,diis 5 -76.4266414602 -8.31D-11 1.07D-07 3.14D-11 154.8 - Total DFT energy = -76.426641460012 - One electron energy = -123.079097530437 - Coulomb energy = 46.757947604032 - Exchange-Corr. energy = -9.295406713970 - Nuclear repulsion energy = 9.189915180363 + Total DFT energy = -76.426641460220 + One electron energy = -123.079096940169 + Coulomb energy = 46.757947297526 + Exchange-Corr. energy = -9.295406679501 + Nuclear repulsion energy = 9.189914861924 - Numeric. integr. density = 10.000000013747 + Numeric. integr. density = 10.000000013749 - Total iterative time = 17.6s + Total iterative time = 2.0s center of mass -------------- - x = 0.01232894 y = -2.70208419 z = 0.00000000 + x = 0.01232953 y = -2.70208537 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.906952409717 -1.003820464522 0.000000000000 - -1.003820464522 5.621040872001 0.000000000000 - 0.000000000000 0.000000000000 2.130855328721 + 4.906946767890 -1.003818932206 0.000000000000 + -1.003818932206 5.621046435828 0.000000000000 + 0.000000000000 0.000000000000 2.130856196549 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26506,7 +141279,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -26525,14 +142090,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26547,7 +142112,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26562,7 +142127,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26571,12 +142136,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -26587,19 +142152,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.125241 2.875951 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.536248 3.584048 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.112492 1.069187 0.000000 -0.000001 0.000021 -0.000000 - 4 O 0.112093 -2.631682 0.000000 0.000169 0.000125 0.000000 - 5 H -0.779336 -3.260752 -1.443255 -0.000088 -0.000082 -0.001228 - 6 H -0.779336 -3.260752 1.443255 -0.000088 -0.000082 0.001228 - + 1 bqO -0.125241 2.875949 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.536246 3.584050 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.112496 1.069186 0.000000 -0.000001 0.000021 0.000000 + 4 O 0.112094 -2.631683 0.000000 0.000169 0.000125 0.000000 + 5 H -0.779337 -3.260752 -1.443255 -0.000088 -0.000082 -0.001228 + 6 H -0.779337 -3.260752 1.443255 -0.000088 -0.000082 0.001228 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -26607,24 +142172,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.125241 2.875951 0.000000 -0.000004 -0.000014 -0.000000 - 2 H 1.536248 3.584048 0.000000 0.000003 -0.000006 0.000000 - 3 H 0.112492 1.069187 0.000000 -0.000009 -0.000026 0.000000 - 4 O 0.112093 -2.631682 0.000000 0.000014 -0.000004 -0.000000 - 5 H -0.779336 -3.260752 -1.443255 -0.000002 0.000025 -0.000010 - 6 H -0.779336 -3.260752 1.443255 -0.000002 0.000025 0.000010 - - + 1 O -0.125241 2.875949 0.000000 -0.000004 -0.000014 0.000000 + 2 H 1.536246 3.584050 0.000000 0.000003 -0.000006 -0.000000 + 3 H 0.112496 1.069186 0.000000 -0.000009 -0.000026 0.000000 + 4 O 0.112094 -2.631683 0.000000 0.000014 -0.000004 0.000000 + 5 H -0.779337 -3.260752 -1.443255 -0.000002 0.000025 -0.000010 + 6 H -0.779337 -3.260752 1.443255 -0.000002 0.000025 0.000010 - BSSE error = 0.000116104281 - Supermolecular energy = -152.860113116510 - Corrected energy = -152.859997012229 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000116104229 + Supermolecular energy = -152.860113116448 + Corrected energy = -152.859997012219 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -152.85999701 -1.5D-07 0.00005 0.00002 0.00147 0.00285 879.1 +@ 1 -152.85999701 -1.5D-07 0.00005 0.00002 0.00147 0.00285 156.6 @@ -26633,7 +142198,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -26641,56 +142206,30 @@ task dft optimize 3 Stretch 3 4 1.95842 -0.00005 4 Stretch 4 5 0.95741 -0.00000 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.49794 0.00000 - 7 Bend 2 1 3 105.58697 -0.00001 - 8 Bend 3 4 5 110.34983 -0.00002 - 9 Bend 3 4 6 110.34983 -0.00002 - 10 Bend 5 4 6 105.82433 0.00001 - 11 Torsion 1 3 4 5 58.30031 -0.00001 - 12 Torsion 1 3 4 6 -58.30031 0.00001 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.49778 0.00000 + 7 Bend 2 1 3 105.58698 -0.00001 + 8 Bend 3 4 5 110.34978 -0.00002 + 9 Bend 3 4 6 110.34978 -0.00002 + 10 Bend 5 4 6 105.82431 0.00001 + 11 Torsion 1 3 4 5 58.30027 -0.00001 + 12 Torsion 1 3 4 6 -58.30027 0.00001 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26715,7 +142254,821 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -26731,12 +143084,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -26755,14 +143108,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -26775,7 +143128,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -26790,7 +143143,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -26806,92 +143159,91 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 879.2 - Time prior to 1st pass: 879.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 156.8 + Time prior to 1st pass: 156.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148616 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601121287 -1.89D+02 2.48D-05 5.34D-06 881.4 - d= 0,ls=0.0,diis 2 -152.8601127021 -5.73D-07 7.68D-06 5.80D-07 883.5 - d= 0,ls=0.0,diis 3 -152.8601127041 -2.02D-09 2.26D-06 6.25D-07 885.7 - d= 0,ls=0.0,diis 4 -152.8601127555 -5.14D-08 6.60D-07 8.17D-10 887.8 - d= 0,ls=0.0,diis 5 -152.8601127557 -1.82D-10 1.65D-07 6.92D-11 890.0 + d= 0,ls=0.0,diis 1 -152.8601121307 -1.89D+02 2.48D-05 5.33D-06 157.1 + d= 0,ls=0.0,diis 2 -152.8601127023 -5.72D-07 7.67D-06 5.78D-07 157.5 + d= 0,ls=0.0,diis 3 -152.8601127043 -2.03D-09 2.25D-06 6.23D-07 157.9 + d= 0,ls=0.0,diis 4 -152.8601127556 -5.13D-08 6.59D-07 8.14D-10 158.2 + d= 0,ls=0.0,diis 5 -152.8601127558 -1.85D-10 1.65D-07 6.90D-11 158.6 - Total DFT energy = -152.860112755702 - One electron energy = -282.599899734834 - Coulomb energy = 111.747491675618 - Exchange-Corr. energy = -18.599704783416 - Nuclear repulsion energy = 36.592000086929 + Total DFT energy = -152.860112755798 + One electron energy = -282.599911777799 + Coulomb energy = 111.747497618427 + Exchange-Corr. energy = -18.599704836900 + Nuclear repulsion energy = 36.592006240475 - Numeric. integr. density = 19.999999998505 + Numeric. integr. density = 19.999999998504 + + Total iterative time = 1.8s - Total iterative time = 10.8s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00345490 y = 0.05683029 z = 0.00000000 + x = -0.00345447 y = 0.05682788 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.136917349814 -0.385971983247 0.000000000000 - -0.385971983247 8.263005001728 0.000000000000 - 0.000000000000 0.000000000000 283.003126256529 - - + 283.136730565738 -0.385868339291 0.000000000000 + -0.385868339291 8.263010409466 0.000000000000 + 0.000000000000 0.000000000000 283.002946756065 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06596875 1.52346931 0.00000000 - 2 H 1.0000 0.81359244 1.89736715 0.00000000 - 3 H 1.0000 0.05895055 0.56731242 0.00000000 - + 1 O 8.0000 -0.06596917 1.52346733 0.00000000 + 2 H 1.0000 0.81359056 1.89736862 0.00000000 + 3 H 1.0000 0.05895396 0.56731106 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -26900,26 +143252,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05883738 -1.39339848 0.00000000 - 2 H 1.0000 -0.41235367 -1.72706726 -0.76372219 - 3 H 1.0000 -0.41235367 -1.72706726 0.76372219 - + 1 O 8.0000 0.05883834 -1.39339956 0.00000000 + 2 H 1.0000 -0.41235471 -1.72706579 -0.76372210 + 3 H 1.0000 -0.41235471 -1.72706579 0.76372210 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -26928,12 +143280,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -26983,6 +143335,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -26995,7 +144139,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27014,14 +144158,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -27034,7 +144178,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27049,7 +144193,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -27065,34 +144209,1005 @@ task dft optimize - Time after variat. SCF: 890.0 - Time prior to 1st pass: 890.0 - Local filesystem for scratch_dir + Time after variat. SCF: 158.7 + Time prior to 1st pass: 158.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148606 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264743837 -8.56D+01 8.84D-06 1.65D-06 890.5 - d= 0,ls=0.0,diis 2 -76.4264745644 -1.81D-07 1.50D-06 2.32D-08 891.0 - d= 0,ls=0.0,diis 3 -76.4264745679 -3.50D-09 4.65D-07 3.62D-09 891.5 - d= 0,ls=0.0,diis 4 -76.4264745681 -2.39D-10 1.92D-07 1.22D-09 892.0 + d= 0,ls=0.0,diis 1 -76.4264743865 -8.56D+01 8.82D-06 1.65D-06 158.9 + d= 0,ls=0.0,diis 2 -76.4264745664 -1.80D-07 1.50D-06 2.31D-08 159.0 + d= 0,ls=0.0,diis 3 -76.4264745699 -3.49D-09 4.64D-07 3.62D-09 159.1 + d= 0,ls=0.0,diis 4 -76.4264745701 -2.38D-10 1.92D-07 1.21D-09 159.2 - Total DFT energy = -76.426474568098 - One electron energy = -123.034421194107 - Coulomb energy = 46.734710145057 - Exchange-Corr. energy = -9.292525841117 - Nuclear repulsion energy = 9.165762322068 + Total DFT energy = -76.426474570124 + One electron energy = -123.034422014286 + Coulomb energy = 46.734710452326 + Exchange-Corr. energy = -9.292525878863 + Nuclear repulsion energy = 9.165762870700 - Numeric. integr. density = 10.000000012048 + Numeric. integr. density = 10.000000012053 + + Total iterative time = 0.5s + + + + center of mass + -------------- + x = -0.01844538 y = 2.81736569 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.725211563337 -0.871499909016 0.000000000000 + -0.871499909016 2.637248050051 0.000000000000 + 0.000000000000 0.000000000000 6.362459613387 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 159.4 + Time prior to 1st pass: 159.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265901591 -8.56D+01 2.20D-05 2.49D-06 159.8 + d= 0,ls=0.0,diis 2 -76.4265903771 -2.18D-07 3.94D-06 2.67D-07 160.2 + d= 0,ls=0.0,diis 3 -76.4265903790 -1.85D-09 2.00D-06 2.69D-07 160.6 + d= 0,ls=0.0,diis 4 -76.4265904008 -2.19D-08 3.39D-07 2.75D-10 161.0 + d= 0,ls=0.0,diis 5 -76.4265904009 -4.99D-11 5.98D-08 2.48D-11 161.4 + + + Total DFT energy = -76.426590400883 + One electron energy = -123.036169871114 + Coulomb energy = 46.736693707753 + Exchange-Corr. energy = -9.292877108221 + Nuclear repulsion energy = 9.165762870700 + + Numeric. integr. density = 10.000000013483 Total iterative time = 2.0s @@ -27100,18 +145215,18 @@ task dft optimize center of mass -------------- - x = -0.01844483 y = 2.81736901 z = 0.00000000 + x = -0.01844538 y = 2.81736569 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.725205624470 -0.871504365133 0.000000000000 - -0.871504365133 2.637254779449 0.000000000000 - 0.000000000000 0.000000000000 6.362460403919 - + 3.725211563337 -0.871499909016 0.000000000000 + -0.871499909016 2.637248050051 0.000000000000 + 0.000000000000 0.000000000000 6.362459613387 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27161,6 +145276,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -27173,188 +146080,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 892.1 - Time prior to 1st pass: 892.1 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148606 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265901562 -8.56D+01 2.20D-05 2.50D-06 895.7 - d= 0,ls=0.0,diis 2 -76.4265903750 -2.19D-07 3.95D-06 2.68D-07 899.2 - d= 0,ls=0.0,diis 3 -76.4265903768 -1.84D-09 2.00D-06 2.70D-07 902.7 - d= 0,ls=0.0,diis 4 -76.4265903988 -2.19D-08 3.39D-07 2.77D-10 906.1 - d= 0,ls=0.0,diis 5 -76.4265903988 -5.14D-11 5.99D-08 2.49D-11 909.6 - - - Total DFT energy = -76.426590398843 - One electron energy = -123.036168911439 - Coulomb energy = 46.736693241464 - Exchange-Corr. energy = -9.292877050936 - Nuclear repulsion energy = 9.165762322068 - - Numeric. integr. density = 10.000000013472 - - Total iterative time = 17.6s - - - - center of mass - -------------- - x = -0.01844483 y = 2.81736901 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.725205624470 -0.871504365133 0.000000000000 - -0.871504365133 2.637254779449 0.000000000000 - 0.000000000000 0.000000000000 6.362460403919 - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -27373,14 +146099,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -27393,7 +146119,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27408,7 +146134,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -27424,53 +146150,52 @@ task dft optimize - Time after variat. SCF: 909.7 - Time prior to 1st pass: 909.7 - Local filesystem for scratch_dir + Time after variat. SCF: 161.5 + Time prior to 1st pass: 161.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148586 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265297688 -8.56D+01 1.40D-05 2.24D-06 910.2 - d= 0,ls=0.0,diis 2 -76.4265299996 -2.31D-07 1.71D-06 3.77D-08 910.7 - d= 0,ls=0.0,diis 3 -76.4265300048 -5.15D-09 8.16D-07 1.49D-09 911.2 - d= 0,ls=0.0,diis 4 -76.4265300050 -2.39D-10 2.64D-07 3.85D-10 911.8 + d= 0,ls=0.0,diis 1 -76.4265297700 -8.56D+01 1.40D-05 2.23D-06 161.6 + d= 0,ls=0.0,diis 2 -76.4265300000 -2.30D-07 1.71D-06 3.75D-08 161.7 + d= 0,ls=0.0,diis 3 -76.4265300051 -5.13D-09 8.15D-07 1.49D-09 161.9 + d= 0,ls=0.0,diis 4 -76.4265300053 -2.38D-10 2.63D-07 3.84D-10 162.0 - Total DFT energy = -76.426530005012 - One electron energy = -123.077640905010 - Coulomb energy = 46.756237703560 - Exchange-Corr. energy = -9.295083949814 - Nuclear repulsion energy = 9.189957146251 + Total DFT energy = -76.426530005347 + One electron energy = -123.077640537483 + Coulomb energy = 46.756237506209 + Exchange-Corr. energy = -9.295083929438 + Nuclear repulsion energy = 9.189956955366 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 2.1s + Total iterative time = 0.5s center of mass -------------- - x = 0.01153504 y = -2.70370843 z = 0.00000000 + x = 0.01153643 y = -2.70370993 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.910100613816 -1.005032224015 0.000000000000 - -1.005032224015 5.617656343211 0.000000000000 - 0.000000000000 0.000000000000 2.130960862014 - + 4.910088783302 -1.005028792335 0.000000000000 + -1.005028792335 5.617667435053 0.000000000000 + 0.000000000000 0.000000000000 2.130961999215 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27478,6 +146203,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -27516,6 +146259,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -27532,7 +147049,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27551,14 +147068,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -27573,7 +147090,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27588,7 +147105,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -27604,141 +147121,118 @@ task dft optimize - Time after variat. SCF: 911.8 - Time prior to 1st pass: 911.8 - Local filesystem for scratch_dir + Time after variat. SCF: 162.1 + Time prior to 1st pass: 162.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148586 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409309 -8.56D+01 1.61D-05 2.54D-06 915.4 - d= 0,ls=0.0,diis 2 -76.4266412557 -3.25D-07 6.75D-06 3.10D-07 918.9 - d= 0,ls=0.0,diis 3 -76.4266412614 -5.72D-09 1.84D-06 2.80D-07 922.4 - d= 0,ls=0.0,diis 4 -76.4266412846 -2.32D-08 4.70D-07 1.18D-09 925.8 - d= 0,ls=0.0,diis 5 -76.4266412848 -2.17D-10 1.84D-07 8.58D-11 929.3 + d= 0,ls=0.0,diis 1 -76.4266409326 -8.56D+01 1.61D-05 2.53D-06 162.5 + d= 0,ls=0.0,diis 2 -76.4266412563 -3.24D-07 6.74D-06 3.09D-07 163.0 + d= 0,ls=0.0,diis 3 -76.4266412620 -5.72D-09 1.83D-06 2.79D-07 163.4 + d= 0,ls=0.0,diis 4 -76.4266412852 -2.31D-08 4.69D-07 1.18D-09 163.8 + d= 0,ls=0.0,diis 5 -76.4266412854 -2.16D-10 1.84D-07 8.56D-11 164.2 - Total DFT energy = -76.426641284808 - One electron energy = -123.079157416755 - Coulomb energy = 46.757968302832 - Exchange-Corr. energy = -9.295409317137 - Nuclear repulsion energy = 9.189957146251 + Total DFT energy = -76.426641285388 + One electron energy = -123.079157040631 + Coulomb energy = 46.757968095696 + Exchange-Corr. energy = -9.295409295818 + Nuclear repulsion energy = 9.189956955366 - Numeric. integr. density = 10.000000013770 + Numeric. integr. density = 10.000000013772 - Total iterative time = 17.5s + Total iterative time = 2.1s center of mass -------------- - x = 0.01153504 y = -2.70370843 z = 0.00000000 + x = 0.01153643 y = -2.70370993 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.910100613816 -1.005032224015 0.000000000000 - -1.005032224015 5.617656343211 0.000000000000 - 0.000000000000 0.000000000000 2.130960862014 + 4.910088783302 -1.005028792335 0.000000000000 + -1.005028792335 5.617667435053 0.000000000000 + 0.000000000000 0.000000000000 2.130961999215 - BSSE error = 0.000115830745 - Supermolecular energy = -152.860112755702 - Corrected energy = -152.859996924958 + BSSE error = 0.000115830759 + Supermolecular energy = -152.860112755798 + Corrected energy = -152.859996925039 Line search: step= 1.00 grad=-2.7D-07 hess= 3.6D-07 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 2 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06596875 1.52346931 0.00000000 - 2 H 1.0000 0.81359244 1.89736715 0.00000000 - 3 H 1.0000 0.05895055 0.56731242 0.00000000 - 4 O 8.0000 0.05883738 -1.39339848 0.00000000 - 5 H 1.0000 -0.41235367 -1.72706726 -0.76372219 - 6 H 1.0000 -0.41235367 -1.72706726 0.76372219 - + 1 O 8.0000 -0.06596917 1.52346733 0.00000000 + 2 H 1.0000 0.81359056 1.89736862 0.00000000 + 3 H 1.0000 0.05895396 0.56731106 0.00000000 + 4 O 8.0000 0.05883834 -1.39339956 0.00000000 + 5 H 1.0000 -0.41235471 -1.72706579 -0.76372210 + 6 H 1.0000 -0.41235471 -1.72706579 0.76372210 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5920000869 + + Effective nuclear repulsion energy (a.u.) 36.5920062405 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0174145103 0.0965871498 0.0000000000 - + -0.0174073671 0.0965466190 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27763,7 +147257,817 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" 242: 0.167180E+01 0.000000E+00 0.209400E+00 input line that generated warning: @@ -27783,12 +148087,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -27807,14 +148111,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -27827,7 +148131,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -27842,7 +148146,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -27858,70 +148162,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 929.4 - Time prior to 1st pass: 929.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 164.4 + Time prior to 1st pass: 164.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148586 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601127557 -1.89D+02 3.75D-08 1.60D-12 931.6 - d= 0,ls=0.0,diis 2 -152.8601127557 -1.84D-11 7.71D-09 9.69D-13 933.8 + d= 0,ls=0.0,diis 1 -152.8601127558 -1.89D+02 3.75D-08 1.60D-12 164.8 + d= 0,ls=0.0,diis 2 -152.8601127558 -1.86D-11 7.70D-09 9.76D-13 165.1 - Total DFT energy = -152.860112755712 - One electron energy = -282.599897969104 - Coulomb energy = 111.747489762488 - Exchange-Corr. energy = -18.599704636025 - Nuclear repulsion energy = 36.592000086929 + Total DFT energy = -152.860112755808 + One electron energy = -282.599910015752 + Coulomb energy = 111.747495709459 + Exchange-Corr. energy = -18.599704689990 + Nuclear repulsion energy = 36.592006240475 - Numeric. integr. density = 19.999999998505 + Numeric. integr. density = 19.999999998504 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00345490 y = 0.05683029 z = 0.00000000 + x = -0.00345447 y = 0.05682788 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.136917349814 -0.385971983247 0.000000000000 - -0.385971983247 8.263005001728 0.000000000000 - 0.000000000000 0.000000000000 283.003126256529 + 283.136730565738 -0.385868339291 0.000000000000 + -0.385868339291 8.263010409466 0.000000000000 + 0.000000000000 0.000000000000 283.002946756065 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -27970,7 +148273,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -27989,14 +149084,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -28009,7 +149104,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28024,7 +149119,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -28033,12 +149128,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -28050,75 +149145,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124663 2.878940 0.000000 0.000037 -0.000030 0.000000 - 2 H 1.537467 3.585504 0.000000 -0.000011 0.000014 0.000000 - 3 H 0.111400 1.072065 0.000000 -0.000025 0.000121 0.000000 - 4 O 0.111187 -2.633141 0.000000 -0.000001 -0.000101 0.000000 - 5 H -0.779235 -3.263684 -1.443226 0.000000 -0.000002 0.000000 - 6 H -0.779235 -3.263684 1.443226 0.000000 -0.000002 -0.000000 - + 1 O -0.124664 2.878936 0.000000 0.000037 -0.000030 0.000000 + 2 H 1.537463 3.585507 0.000000 -0.000011 0.000014 0.000000 + 3 H 0.111407 1.072062 0.000000 -0.000025 0.000122 0.000000 + 4 O 0.111188 -2.633143 0.000000 -0.000001 -0.000101 0.000000 + 5 H -0.779237 -3.263681 -1.443226 0.000000 -0.000002 0.000000 + 6 H -0.779237 -3.263681 1.443226 0.000000 -0.000002 -0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06596875 1.52346931 0.00000000 - 2 H 1.0000 0.81359244 1.89736715 0.00000000 - 3 H 1.0000 0.05895055 0.56731242 0.00000000 - + 1 O 8.0000 -0.06596917 1.52346733 0.00000000 + 2 H 1.0000 0.81359056 1.89736862 0.00000000 + 3 H 1.0000 0.05895396 0.56731106 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -28127,26 +149186,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05883738 -1.39339848 0.00000000 - 2 H 1.0000 -0.41235367 -1.72706726 -0.76372219 - 3 H 1.0000 -0.41235367 -1.72706726 0.76372219 - + 1 O 8.0000 0.05883834 -1.39339956 0.00000000 + 2 H 1.0000 -0.41235471 -1.72706579 -0.76372210 + 3 H 1.0000 -0.41235471 -1.72706579 0.76372210 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -28155,13 +149214,2738 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 166.8 + Time prior to 1st pass: 166.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264745702 -8.56D+01 3.58D-08 2.04D-11 167.0 + d= 0,ls=0.0,diis 2 -76.4264745702 -1.24D-12 1.77D-08 9.69D-12 167.1 + + + Total DFT energy = -76.426474570228 + One electron energy = -123.034356700272 + Coulomb energy = 46.734636085609 + Exchange-Corr. energy = -9.292516826264 + Nuclear repulsion energy = 9.165762870700 + + Numeric. integr. density = 10.000000012053 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01844538 y = 2.81736569 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.725211563337 -0.871499909016 0.000000000000 + -0.871499909016 2.637248050051 0.000000000000 + 0.000000000000 0.000000000000 6.362459613387 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124664 2.878936 0.000000 0.000443 0.008024 -0.000000 + 2 H 1.537463 3.585507 0.000000 -0.001040 0.000053 -0.000000 + 3 H 0.111407 1.072062 0.000000 0.000597 -0.008077 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -28186,12 +151970,12 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -28200,19 +151984,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -28220,12 +152004,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28240,7 +152026,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -28256,46 +152042,45 @@ task dft optimize - Time after variat. SCF: 943.1 - Time prior to 1st pass: 943.1 - Local filesystem for scratch_dir + Time after variat. SCF: 167.6 + Time prior to 1st pass: 167.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148586 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745682 -8.56D+01 3.59D-08 2.05D-11 943.6 - d= 0,ls=0.0,diis 2 -76.4264745682 -1.11D-12 1.77D-08 9.78D-12 944.1 + d= 0,ls=0.0,diis 1 -76.4265904009 -8.56D+01 1.69D-08 3.09D-13 168.0 + d= 0,ls=0.0,diis 2 -76.4265904009 1.56D-13 3.53D-09 9.37D-14 168.4 - Total DFT energy = -76.426474568202 - One electron energy = -123.034355771811 - Coulomb energy = 46.734635655029 - Exchange-Corr. energy = -9.292516773487 - Nuclear repulsion energy = 9.165762322068 + Total DFT energy = -76.426590400886 + One electron energy = -123.036168979958 + Coulomb energy = 46.736692739261 + Exchange-Corr. energy = -9.292877030889 + Nuclear repulsion energy = 9.165762870700 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000013483 - Total iterative time = 1.0s + Total iterative time = 0.8s center of mass -------------- - x = -0.01844483 y = 2.81736901 z = 0.00000000 + x = -0.01844538 y = 2.81736569 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.725205624470 -0.871504365133 0.000000000000 - -0.871504365133 2.637254779449 0.000000000000 - 0.000000000000 0.000000000000 6.362460403919 + 3.725211563337 -0.871499909016 0.000000000000 + -0.871499909016 2.637248050051 0.000000000000 + 0.000000000000 0.000000000000 6.362459613387 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28344,12 +152129,804 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -28358,19 +152935,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -28378,12 +152955,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28398,7 +152977,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -28407,12 +152986,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -28423,22 +153002,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124663 2.878940 0.000000 0.000443 0.008024 0.000000 - 2 H 1.537467 3.585504 0.000000 -0.001040 0.000053 -0.000000 - 3 H 0.111400 1.072065 0.000000 0.000597 -0.008077 -0.000000 - + 1 O -0.124664 2.878936 0.000000 0.000467 0.008006 -0.000000 + 2 H 1.537463 3.585507 0.000000 -0.001055 0.000061 0.000000 + 3 H 0.111407 1.072062 0.000000 0.000592 -0.008006 -0.000000 + 4 bqO 0.111188 -2.633143 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779237 -3.263681 -1.443226 0.000000 -0.000004 0.000001 + 6 bqH -0.779237 -3.263681 1.443226 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28488,6 +153070,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -28500,328 +153874,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 945.8 - Time prior to 1st pass: 945.8 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148586 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903988 -8.56D+01 1.69D-08 3.10D-13 949.4 - d= 0,ls=0.0,diis 2 -76.4265903988 -1.14D-13 3.53D-09 9.39D-14 952.9 - - - Total DFT energy = -76.426590398845 - One electron energy = -123.036168021732 - Coulomb energy = 46.736692274688 - Exchange-Corr. energy = -9.292876973869 - Nuclear repulsion energy = 9.165762322068 - - Numeric. integr. density = 10.000000013472 - - Total iterative time = 7.1s - - - - center of mass - -------------- - x = -0.01844483 y = 2.81736901 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.725205624470 -0.871504365133 0.000000000000 - -0.871504365133 2.637254779449 0.000000000000 - 0.000000000000 0.000000000000 6.362460403919 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124663 2.878940 0.000000 0.000467 0.008007 0.000000 - 2 H 1.537467 3.585504 0.000000 -0.001055 0.000061 -0.000000 - 3 H 0.111400 1.072065 0.000000 0.000592 -0.008006 -0.000000 - 4 bqO 0.111187 -2.633141 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.779235 -3.263684 -1.443226 0.000000 -0.000004 0.000001 - 6 bqH -0.779235 -3.263684 1.443226 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 8.42 | - ---------------------------------------- - | WALL | 0.01 | 8.42 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -28840,14 +153893,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -28860,7 +153913,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -28875,7 +153928,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -28891,46 +153944,45 @@ task dft optimize - Time after variat. SCF: 967.5 - Time prior to 1st pass: 967.5 - Local filesystem for scratch_dir + Time after variat. SCF: 170.3 + Time prior to 1st pass: 170.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148586 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300050 -8.56D+01 1.49D-07 1.01D-10 968.1 - d= 0,ls=0.0,diis 2 -76.4265300050 1.21D-12 5.38D-08 1.38D-10 968.6 + d= 0,ls=0.0,diis 1 -76.4265300054 -8.56D+01 1.48D-07 1.01D-10 170.4 + d= 0,ls=0.0,diis 2 -76.4265300054 1.36D-12 5.37D-08 1.37D-10 170.5 - Total DFT energy = -76.426530005041 - One electron energy = -123.077631377915 - Coulomb energy = 46.756226857853 - Exchange-Corr. energy = -9.295082631230 - Nuclear repulsion energy = 9.189957146251 + Total DFT energy = -76.426530005378 + One electron energy = -123.077630947745 + Coulomb energy = 46.756226589182 + Exchange-Corr. energy = -9.295082602182 + Nuclear repulsion energy = 9.189956955366 - Numeric. integr. density = 10.000000012905 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01153504 y = -2.70370843 z = 0.00000000 + x = 0.01153643 y = -2.70370993 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.910100613816 -1.005032224015 0.000000000000 - -1.005032224015 5.617656343211 0.000000000000 - 0.000000000000 0.000000000000 2.130960862014 + 4.910088783302 -1.005028792335 0.000000000000 + -1.005028792335 5.617667435053 0.000000000000 + 0.000000000000 0.000000000000 2.130961999215 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -28979,7 +154031,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -28998,14 +154842,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29018,7 +154862,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29033,7 +154877,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -29042,12 +154886,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -29058,22 +154902,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.111187 -2.633141 0.000000 0.000181 0.000128 0.000000 - 2 H -0.779235 -3.263684 -1.443226 -0.000090 -0.000064 -0.001228 - 3 H -0.779235 -3.263684 1.443226 -0.000090 -0.000064 0.001228 - + 1 O 0.111188 -2.633143 0.000000 0.000181 0.000128 0.000000 + 2 H -0.779237 -3.263681 -1.443226 -0.000090 -0.000064 -0.001228 + 3 H -0.779237 -3.263681 1.443226 -0.000090 -0.000064 0.001228 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29123,6 +154967,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -29135,7 +155771,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29154,14 +155790,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29176,7 +155812,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29191,7 +155827,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -29207,46 +155843,45 @@ task dft optimize - Time after variat. SCF: 970.2 - Time prior to 1st pass: 970.2 - Local filesystem for scratch_dir + Time after variat. SCF: 171.0 + Time prior to 1st pass: 171.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148586 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266412848 -8.56D+01 3.69D-08 1.04D-12 973.8 - d= 0,ls=0.0,diis 2 -76.4266412848 -4.12D-13 1.27D-08 1.91D-13 977.3 + d= 0,ls=0.0,diis 1 -76.4266412854 -8.56D+01 3.68D-08 1.04D-12 171.5 + d= 0,ls=0.0,diis 2 -76.4266412854 -8.53D-14 1.27D-08 1.90D-13 171.9 - Total DFT energy = -76.426641284824 - One electron energy = -123.079158667325 - Coulomb energy = 46.757969712183 - Exchange-Corr. energy = -9.295409475932 - Nuclear repulsion energy = 9.189957146251 + Total DFT energy = -76.426641285404 + One electron energy = -123.079158290582 + Coulomb energy = 46.757969504413 + Exchange-Corr. energy = -9.295409454601 + Nuclear repulsion energy = 9.189956955366 - Numeric. integr. density = 10.000000013770 + Numeric. integr. density = 10.000000013772 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01153504 y = -2.70370843 z = 0.00000000 + x = 0.01153643 y = -2.70370993 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.910100613816 -1.005032224015 0.000000000000 - -1.005032224015 5.617656343211 0.000000000000 - 0.000000000000 0.000000000000 2.130960862014 + 4.910088783302 -1.005028792335 0.000000000000 + -1.005028792335 5.617667435053 0.000000000000 + 0.000000000000 0.000000000000 2.130961999215 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29295,7 +155930,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -29314,14 +156741,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29336,7 +156763,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29351,7 +156778,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -29360,12 +156787,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -29376,19 +156803,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124663 2.878940 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.537467 3.585504 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.111400 1.072065 0.000000 -0.000001 0.000021 0.000000 - 4 O 0.111187 -2.633141 0.000000 0.000169 0.000125 0.000000 - 5 H -0.779235 -3.263684 -1.443226 -0.000088 -0.000083 -0.001221 - 6 H -0.779235 -3.263684 1.443226 -0.000088 -0.000083 0.001221 - + 1 bqO -0.124664 2.878936 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537463 3.585507 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.111407 1.072062 0.000000 -0.000001 0.000021 0.000000 + 4 O 0.111188 -2.633143 0.000000 0.000169 0.000125 0.000000 + 5 H -0.779237 -3.263681 -1.443226 -0.000088 -0.000083 -0.001221 + 6 H -0.779237 -3.263681 1.443226 -0.000088 -0.000083 0.001221 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -29396,24 +156823,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124663 2.878940 0.000000 0.000015 -0.000023 -0.000000 - 2 H 1.537467 3.585504 0.000000 -0.000006 -0.000002 0.000000 - 3 H 0.111400 1.072065 0.000000 -0.000018 0.000029 0.000000 - 4 O 0.111187 -2.633141 0.000000 0.000015 -0.000045 0.000000 - 5 H -0.779235 -3.263684 -1.443226 -0.000003 0.000020 -0.000008 - 6 H -0.779235 -3.263684 1.443226 -0.000003 0.000020 0.000008 - - + 1 O -0.124664 2.878936 0.000000 0.000015 -0.000023 0.000000 + 2 H 1.537463 3.585507 0.000000 -0.000006 -0.000002 -0.000000 + 3 H 0.111407 1.072062 0.000000 -0.000018 0.000029 -0.000000 + 4 O 0.111188 -2.633143 0.000000 0.000015 -0.000045 0.000000 + 5 H -0.779237 -3.263681 -1.443226 -0.000003 0.000020 -0.000008 + 6 H -0.779237 -3.263681 1.443226 -0.000003 0.000020 0.000008 - BSSE error = 0.000115830643 - Supermolecular energy = -152.860112755712 - Corrected energy = -152.859996925070 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115830658 + Supermolecular energy = -152.860112755808 + Corrected energy = -152.859996925150 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -152.85999693 8.7D-08 0.00003 0.00001 0.00154 0.00299 991.9 +@ 2 -152.85999693 8.7D-08 0.00003 0.00001 0.00154 0.00299 173.6 @@ -29422,7 +156849,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95573 -0.00001 @@ -29430,29 +156857,54 @@ task dft optimize 3 Stretch 3 4 1.96071 0.00000 4 Stretch 4 5 0.95741 -0.00000 5 Stretch 4 6 0.95741 -0.00000 - 6 Bend 1 3 4 172.55331 0.00000 + 6 Bend 1 3 4 172.55301 0.00000 7 Bend 2 1 3 105.58676 0.00000 - 8 Bend 3 4 5 110.39814 -0.00002 - 9 Bend 3 4 6 110.39814 -0.00002 - 10 Bend 5 4 6 105.82184 0.00001 - 11 Torsion 1 3 4 5 58.32785 -0.00000 - 12 Torsion 1 3 4 6 -58.32785 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 8 Bend 3 4 5 110.39801 -0.00002 + 9 Bend 3 4 6 110.39801 -0.00002 + 10 Bend 5 4 6 105.82182 0.00001 + 11 Torsion 1 3 4 5 58.32776 -0.00000 + 12 Torsion 1 3 4 6 -58.32776 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29502,6 +156954,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -29515,12 +157734,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29539,14 +157758,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29559,7 +157778,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29574,7 +157793,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -29590,90 +157809,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 992.0 - Time prior to 1st pass: 992.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 173.7 + Time prior to 1st pass: 173.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148586 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126048 -1.89D+02 6.04D-06 7.39D-07 994.2 - d= 0,ls=0.0,diis 2 -152.8601126822 -7.73D-08 2.65D-06 5.23D-08 996.4 - d= 0,ls=0.0,diis 3 -152.8601126821 7.58D-11 8.27D-07 6.27D-08 998.5 + d= 0,ls=0.0,diis 1 -152.8601126047 -1.89D+02 6.04D-06 7.40D-07 174.1 + d= 0,ls=0.0,diis 2 -152.8601126822 -7.74D-08 2.65D-06 5.24D-08 174.5 + d= 0,ls=0.0,diis 3 -152.8601126821 7.16D-11 8.28D-07 6.27D-08 174.8 - Total DFT energy = -152.860112682084 - One electron energy = -282.595559056487 - Coulomb energy = 111.745424834293 - Exchange-Corr. energy = -18.599708053284 - Nuclear repulsion energy = 36.589729593393 + Total DFT energy = -152.860112682080 + One electron energy = -282.595567813107 + Coulomb energy = 111.745429093305 + Exchange-Corr. energy = -18.599708078334 + Nuclear repulsion energy = 36.589734116055 - Numeric. integr. density = 19.999999998559 + Numeric. integr. density = 19.999999998557 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00355775 y = 0.05709725 z = 0.00000000 + x = -0.00355734 y = 0.05709499 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.203998080152 -0.408663154639 0.000000000000 - -0.408663154639 8.261627734886 0.000000000000 - 0.000000000000 0.000000000000 283.068860571288 - - + 283.203856983656 -0.408564805983 0.000000000000 + -0.408564805983 8.261633253886 0.000000000000 + 0.000000000000 0.000000000000 283.068726304622 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589806 1.52380030 0.00000000 - 2 H 1.0000 0.81376642 1.89746965 0.00000000 - 3 H 1.0000 0.05877413 0.56761800 0.00000000 - + 1 O 8.0000 -0.06589845 1.52379853 0.00000000 + 2 H 1.0000 0.81376467 1.89747106 0.00000000 + 3 H 1.0000 0.05877734 0.56761681 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -29682,26 +157900,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05863587 -1.39338993 0.00000000 - 2 H 1.0000 -0.41228704 -1.72744107 -0.76372079 - 3 H 1.0000 -0.41228704 -1.72744107 0.76372079 - + 1 O 8.0000 0.05863678 -1.39339103 0.00000000 + 2 H 1.0000 -0.41228803 -1.72743975 -0.76372073 + 3 H 1.0000 -0.41228803 -1.72743975 0.76372073 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -29710,12 +157928,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29765,6 +157983,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -29777,7 +158787,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29796,14 +158806,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29816,7 +158826,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -29831,7 +158841,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -29847,52 +158857,51 @@ task dft optimize - Time after variat. SCF: 998.5 - Time prior to 1st pass: 998.5 - Local filesystem for scratch_dir + Time after variat. SCF: 175.0 + Time prior to 1st pass: 175.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148566 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746712 -8.56D+01 2.49D-06 1.32D-07 999.1 - d= 0,ls=0.0,diis 2 -76.4264746857 -1.45D-08 4.08D-07 1.76D-09 999.6 - d= 0,ls=0.0,diis 3 -76.4264746860 -2.92D-10 1.10D-07 5.95D-11 1000.1 + d= 0,ls=0.0,diis 1 -76.4264746730 -8.56D+01 2.50D-06 1.32D-07 175.1 + d= 0,ls=0.0,diis 2 -76.4264746875 -1.45D-08 4.09D-07 1.76D-09 175.2 + d= 0,ls=0.0,diis 3 -76.4264746878 -2.92D-10 1.11D-07 5.96D-11 175.4 - Total DFT energy = -76.426474685979 - One electron energy = -123.034349104353 - Coulomb energy = 46.734621898655 - Exchange-Corr. energy = -9.292515137301 - Nuclear repulsion energy = 9.165767657020 + Total DFT energy = -76.426474687778 + One electron energy = -123.034350071725 + Coulomb energy = 46.734622358443 + Exchange-Corr. energy = -9.292515194412 + Nuclear repulsion energy = 9.165768219916 - Numeric. integr. density = 10.000000012049 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01832644 y = 2.81796763 z = 0.00000000 + x = -0.01832696 y = 2.81796469 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724706200514 -0.871793479792 0.000000000000 - -0.871793479792 2.637744907295 0.000000000000 - 0.000000000000 0.000000000000 6.362451107810 - + 3.724711603147 -0.871789061022 0.000000000000 + -0.871789061022 2.637738682368 0.000000000000 + 0.000000000000 0.000000000000 6.362450285514 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -29936,6 +158945,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -29954,7 +159755,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -29973,14 +159774,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -29995,7 +159796,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30010,7 +159811,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30026,52 +159827,51 @@ task dft optimize - Time after variat. SCF: 1000.1 - Time prior to 1st pass: 1000.1 - Local filesystem for scratch_dir + Time after variat. SCF: 175.5 + Time prior to 1st pass: 175.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148566 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904596 -8.56D+01 4.80D-06 1.82D-07 1003.7 - d= 0,ls=0.0,diis 2 -76.4265904765 -1.69D-08 1.02D-06 1.39D-08 1007.2 - d= 0,ls=0.0,diis 3 -76.4265904764 1.98D-11 4.65D-07 1.62D-08 1010.7 + d= 0,ls=0.0,diis 1 -76.4265904613 -8.56D+01 4.81D-06 1.82D-07 175.9 + d= 0,ls=0.0,diis 2 -76.4265904783 -1.70D-08 1.02D-06 1.39D-08 176.3 + d= 0,ls=0.0,diis 3 -76.4265904782 2.01D-11 4.65D-07 1.63D-08 176.7 - Total DFT energy = -76.426590476448 - One electron energy = -123.035912532003 - Coulomb energy = 46.736395115016 - Exchange-Corr. energy = -9.292840716480 - Nuclear repulsion energy = 9.165767657020 + Total DFT energy = -76.426590478240 + One electron energy = -123.035913271745 + Coulomb energy = 46.736395315646 + Exchange-Corr. energy = -9.292840742059 + Nuclear repulsion energy = 9.165768219916 - Numeric. integr. density = 10.000000013475 + Numeric. integr. density = 10.000000013486 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01832644 y = 2.81796763 z = 0.00000000 + x = -0.01832696 y = 2.81796469 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724706200514 -0.871793479792 0.000000000000 - -0.871793479792 2.637744907295 0.000000000000 - 0.000000000000 0.000000000000 6.362451107810 - + 3.724711603147 -0.871789061022 0.000000000000 + -0.871789061022 2.637738682368 0.000000000000 + 0.000000000000 0.000000000000 6.362450285514 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30121,6 +159921,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -30133,7 +160725,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30152,14 +160744,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30172,7 +160764,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30187,7 +160779,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30203,53 +160795,52 @@ task dft optimize - Time after variat. SCF: 1010.7 - Time prior to 1st pass: 1010.7 - Local filesystem for scratch_dir + Time after variat. SCF: 176.8 + Time prior to 1st pass: 176.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148545 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299527 -8.56D+01 6.96D-06 5.49D-07 1011.3 - d= 0,ls=0.0,diis 2 -76.4265300093 -5.66D-08 8.48D-07 9.21D-09 1011.8 - d= 0,ls=0.0,diis 3 -76.4265300105 -1.27D-09 4.09D-07 3.00D-10 1012.3 - d= 0,ls=0.0,diis 4 -76.4265300106 -5.93D-11 1.60D-07 3.17D-11 1012.8 + d= 0,ls=0.0,diis 1 -76.4265299528 -8.56D+01 6.96D-06 5.50D-07 177.0 + d= 0,ls=0.0,diis 2 -76.4265300095 -5.66D-08 8.48D-07 9.22D-09 177.1 + d= 0,ls=0.0,diis 3 -76.4265300107 -1.28D-09 4.09D-07 3.00D-10 177.2 + d= 0,ls=0.0,diis 4 -76.4265300108 -5.90D-11 1.60D-07 3.17D-11 177.3 - Total DFT energy = -76.426530010595 - One electron energy = -123.077604258755 - Coulomb energy = 46.756198364155 - Exchange-Corr. energy = -9.295079219461 - Nuclear repulsion energy = 9.189955103465 + Total DFT energy = -76.426530010789 + One electron energy = -123.077603602407 + Coulomb energy = 46.756197986133 + Exchange-Corr. energy = -9.295079176688 + Nuclear repulsion energy = 9.189954782174 - Numeric. integr. density = 10.000000012909 + Numeric. integr. density = 10.000000012908 - Total iterative time = 2.1s + Total iterative time = 0.5s center of mass -------------- - x = 0.01121095 y = -2.70377313 z = 0.00000000 + x = 0.01121227 y = -2.70377471 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.911717253516 -1.005611351187 0.000000000000 - -1.005611351187 5.616026101921 0.000000000000 - 0.000000000000 0.000000000000 2.130978111687 - + 4.911706216304 -1.005608085690 0.000000000000 + -1.005608085690 5.616036871961 0.000000000000 + 0.000000000000 0.000000000000 2.130979155346 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30299,6 +160890,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -30311,7 +161694,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30330,14 +161713,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30352,7 +161735,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30367,7 +161750,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30383,116 +161766,115 @@ task dft optimize - Time after variat. SCF: 1012.9 - Time prior to 1st pass: 1012.9 - Local filesystem for scratch_dir + Time after variat. SCF: 177.5 + Time prior to 1st pass: 177.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148545 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411700 -8.56D+01 4.93D-06 5.59D-07 1016.5 - d= 0,ls=0.0,diis 2 -76.4266412311 -6.10D-08 2.46D-06 3.83D-08 1020.0 - d= 0,ls=0.0,diis 3 -76.4266412314 -3.26D-10 7.80D-07 4.22D-08 1023.5 + d= 0,ls=0.0,diis 1 -76.4266411704 -8.56D+01 4.94D-06 5.59D-07 177.9 + d= 0,ls=0.0,diis 2 -76.4266412315 -6.11D-08 2.47D-06 3.84D-08 178.3 + d= 0,ls=0.0,diis 3 -76.4266412318 -3.28D-10 7.80D-07 4.22D-08 178.7 - Total DFT energy = -76.426641231377 - One electron energy = -123.079579977383 - Coulomb energy = 46.758451905577 - Exchange-Corr. energy = -9.295468263036 - Nuclear repulsion energy = 9.189955103465 + Total DFT energy = -76.426641231791 + One electron energy = -123.079579558071 + Coulomb energy = 46.758451797580 + Exchange-Corr. energy = -9.295468253473 + Nuclear repulsion energy = 9.189954782174 - Numeric. integr. density = 10.000000013777 + Numeric. integr. density = 10.000000013779 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.01121095 y = -2.70377313 z = 0.00000000 + x = 0.01121227 y = -2.70377471 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.911717253516 -1.005611351187 0.000000000000 - -1.005611351187 5.616026101921 0.000000000000 - 0.000000000000 0.000000000000 2.130978111687 + 4.911706216304 -1.005608085690 0.000000000000 + -1.005608085690 5.616036871961 0.000000000000 + 0.000000000000 0.000000000000 2.130979155346 - BSSE error = 0.000115790469 - Supermolecular energy = -152.860112682084 - Corrected energy = -152.859996891616 + BSSE error = 0.000115790463 + Supermolecular energy = -152.860112682080 + Corrected energy = -152.859996891618 Line search: step= 1.00 grad=-2.8D-08 hess= 6.1D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 3 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589806 1.52380030 0.00000000 - 2 H 1.0000 0.81376642 1.89746965 0.00000000 - 3 H 1.0000 0.05877413 0.56761800 0.00000000 - 4 O 8.0000 0.05863587 -1.39338993 0.00000000 - 5 H 1.0000 -0.41228704 -1.72744107 -0.76372079 - 6 H 1.0000 -0.41228704 -1.72744107 0.76372079 - + 1 O 8.0000 -0.06589845 1.52379853 0.00000000 + 2 H 1.0000 0.81376467 1.89747106 0.00000000 + 3 H 1.0000 0.05877734 0.56761681 0.00000000 + 4 O 8.0000 0.05863678 -1.39339103 0.00000000 + 5 H 1.0000 -0.41228803 -1.72743975 -0.76372073 + 6 H 1.0000 -0.41228803 -1.72743975 0.76372073 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897295934 + + Effective nuclear repulsion energy (a.u.) 36.5897341161 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0191448601 0.1010785910 0.0000000000 - + -0.0191380821 0.1010405863 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30542,6 +161924,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -30555,12 +162729,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30579,14 +162753,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30599,7 +162773,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30614,7 +162788,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30630,70 +162804,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1023.5 - Time prior to 1st pass: 1023.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 178.9 + Time prior to 1st pass: 178.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148545 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126872 -1.89D+02 2.51D-07 2.02D-10 1025.7 - d= 0,ls=0.0,diis 2 -152.8601126872 -7.36D-11 4.58D-08 2.28D-10 1027.9 + d= 0,ls=0.0,diis 1 -152.8601126872 -1.89D+02 2.52D-07 2.02D-10 179.3 + d= 0,ls=0.0,diis 2 -152.8601126872 -5.17D-11 4.58D-08 2.28D-10 179.6 - Total DFT energy = -152.860112687245 - One electron energy = -282.595421870481 - Coulomb energy = 111.745271061186 - Exchange-Corr. energy = -18.599691471344 - Nuclear repulsion energy = 36.589729593393 + Total DFT energy = -152.860112687246 + One electron energy = -282.595430655800 + Coulomb energy = 111.745275354479 + Exchange-Corr. energy = -18.599691501980 + Nuclear repulsion energy = 36.589734116055 - Numeric. integr. density = 19.999999998558 + Numeric. integr. density = 19.999999998557 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00355775 y = 0.05709725 z = 0.00000000 + x = -0.00355734 y = 0.05709499 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.203998080152 -0.408663154639 0.000000000000 - -0.408663154639 8.261627734886 0.000000000000 - 0.000000000000 0.000000000000 283.068860571288 + 283.203856983656 -0.408564805983 0.000000000000 + -0.408564805983 8.261633253886 0.000000000000 + 0.000000000000 0.000000000000 283.068726304622 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30725,6 +162898,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -30737,12 +162916,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -30761,14 +163726,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30781,7 +163746,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -30796,7 +163761,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -30805,12 +163770,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -30822,39 +163787,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124529 2.879565 0.000000 0.000033 -0.000032 0.000000 - 2 H 1.537796 3.585698 0.000000 -0.000006 0.000017 0.000000 - 3 H 0.111067 1.072642 0.000000 -0.000025 0.000128 0.000000 - 4 O 0.110806 -2.633125 0.000000 -0.000000 -0.000103 0.000000 - 5 H -0.779110 -3.264390 -1.443223 -0.000001 -0.000005 -0.000000 - 6 H -0.779110 -3.264390 1.443223 -0.000001 -0.000005 0.000000 - + 1 O -0.124530 2.879562 0.000000 0.000033 -0.000033 0.000000 + 2 H 1.537792 3.585700 0.000000 -0.000006 0.000017 0.000000 + 3 H 0.111073 1.072640 0.000000 -0.000025 0.000128 0.000000 + 4 O 0.110807 -2.633127 0.000000 -0.000000 -0.000103 0.000000 + 5 H -0.779111 -3.264388 -1.443223 -0.000001 -0.000005 -0.000000 + 6 H -0.779111 -3.264388 1.443223 -0.000001 -0.000005 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.96 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.96 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06589806 1.52380030 0.00000000 - 2 H 1.0000 0.81376642 1.89746965 0.00000000 - 3 H 1.0000 0.05877413 0.56761800 0.00000000 - + 1 O 8.0000 -0.06589845 1.52379853 0.00000000 + 2 H 1.0000 0.81376467 1.89747106 0.00000000 + 3 H 1.0000 0.05877734 0.56761681 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -30863,26 +163828,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05863587 -1.39338993 0.00000000 - 2 H 1.0000 -0.41228704 -1.72744107 -0.76372079 - 3 H 1.0000 -0.41228704 -1.72744107 0.76372079 - + 1 O 8.0000 0.05863678 -1.39339103 0.00000000 + 2 H 1.0000 -0.41228803 -1.72743975 -0.76372073 + 3 H 1.0000 -0.41228803 -1.72743975 0.76372073 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -30891,12 +163856,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -30946,6 +163911,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -30958,7 +164715,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -30977,14 +164734,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -30997,7 +164754,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31012,7 +164769,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31028,46 +164785,45 @@ task dft optimize - Time after variat. SCF: 1037.1 - Time prior to 1st pass: 1037.1 - Local filesystem for scratch_dir + Time after variat. SCF: 181.3 + Time prior to 1st pass: 181.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148545 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746860 -8.56D+01 4.93D-08 2.89D-11 1037.6 - d= 0,ls=0.0,diis 2 -76.4264746860 5.12D-13 2.69D-08 4.11D-11 1038.1 + d= 0,ls=0.0,diis 1 -76.4264746878 -8.56D+01 4.93D-08 2.89D-11 181.5 + d= 0,ls=0.0,diis 2 -76.4264746878 3.27D-13 2.69D-08 4.11D-11 181.6 - Total DFT energy = -76.426474685985 - One electron energy = -123.034345671825 - Coulomb energy = 46.734617987980 - Exchange-Corr. energy = -9.292514659160 - Nuclear repulsion energy = 9.165767657020 + Total DFT energy = -76.426474687784 + One electron energy = -123.034346639545 + Coulomb energy = 46.734618448174 + Exchange-Corr. energy = -9.292514716329 + Nuclear repulsion energy = 9.165768219916 - Numeric. integr. density = 10.000000012049 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01832644 y = 2.81796763 z = 0.00000000 + x = -0.01832696 y = 2.81796469 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724706200514 -0.871793479792 0.000000000000 - -0.871793479792 2.637744907295 0.000000000000 - 0.000000000000 0.000000000000 6.362451107810 + 3.724711603147 -0.871789061022 0.000000000000 + -0.871789061022 2.637738682368 0.000000000000 + 0.000000000000 0.000000000000 6.362450285514 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31116,7 +164872,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -31135,14 +165683,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31155,7 +165703,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31170,7 +165718,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31179,12 +165727,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -31195,22 +165743,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124529 2.879565 0.000000 0.000440 0.008015 -0.000000 - 2 H 1.537796 3.585698 0.000000 -0.001035 0.000055 -0.000000 - 3 H 0.111067 1.072642 0.000000 0.000594 -0.008070 0.000000 - + 1 O -0.124530 2.879562 0.000000 0.000440 0.008015 -0.000000 + 2 H 1.537792 3.585700 0.000000 -0.001035 0.000055 -0.000000 + 3 H 0.111073 1.072640 0.000000 0.000595 -0.008070 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31260,6 +165808,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -31272,7 +166612,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31291,14 +166631,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31313,7 +166653,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31328,7 +166668,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31344,46 +166684,45 @@ task dft optimize - Time after variat. SCF: 1039.7 - Time prior to 1st pass: 1039.7 - Local filesystem for scratch_dir + Time after variat. SCF: 182.1 + Time prior to 1st pass: 182.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148545 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904778 -8.56D+01 8.29D-08 2.02D-11 1043.3 - d= 0,ls=0.0,diis 2 -76.4265904778 -2.06D-12 1.69D-08 1.64D-11 1046.8 + d= 0,ls=0.0,diis 1 -76.4265904796 -8.56D+01 8.30D-08 2.03D-11 182.5 + d= 0,ls=0.0,diis 2 -76.4265904796 -2.06D-12 1.70D-08 1.65D-11 182.9 - Total DFT energy = -76.426590477765 - One electron energy = -123.036168711549 - Coulomb energy = 46.736686907314 - Exchange-Corr. energy = -9.292876330550 - Nuclear repulsion energy = 9.165767657020 + Total DFT energy = -76.426590479561 + One electron energy = -123.036169671570 + Coulomb energy = 46.736687358829 + Exchange-Corr. energy = -9.292876386736 + Nuclear repulsion energy = 9.165768219916 - Numeric. integr. density = 10.000000013476 + Numeric. integr. density = 10.000000013487 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01832644 y = 2.81796763 z = 0.00000000 + x = -0.01832696 y = 2.81796469 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724706200514 -0.871793479792 0.000000000000 - -0.871793479792 2.637744907295 0.000000000000 - 0.000000000000 0.000000000000 6.362451107810 + 3.724711603147 -0.871789061022 0.000000000000 + -0.871789061022 2.637738682368 0.000000000000 + 0.000000000000 0.000000000000 6.362450285514 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31432,7 +166771,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -31451,14 +167582,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31473,7 +167604,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31488,7 +167619,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31497,12 +167628,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -31513,25 +167644,38 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124529 2.879565 0.000000 0.000464 0.007997 0.000000 - 2 H 1.537796 3.585698 0.000000 -0.001049 0.000063 -0.000000 - 3 H 0.111067 1.072642 0.000000 0.000589 -0.007999 -0.000000 - 4 bqO 0.110806 -2.633125 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.779110 -3.264390 -1.443223 0.000000 -0.000004 0.000001 - 6 bqH -0.779110 -3.264390 1.443223 0.000000 -0.000004 -0.000001 - + 1 O -0.124530 2.879562 0.000000 0.000464 0.007997 -0.000000 + 2 H 1.537792 3.585700 0.000000 -0.001049 0.000063 0.000000 + 3 H 0.111073 1.072640 0.000000 0.000590 -0.007999 -0.000000 + 4 bqO 0.110807 -2.633127 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779111 -3.264388 -1.443223 0.000000 -0.000004 0.000001 + 6 bqH -0.779111 -3.264388 1.443223 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31581,6 +167725,785 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -31593,7 +168516,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31612,14 +168535,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31632,7 +168555,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31647,7 +168570,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31663,46 +168586,45 @@ task dft optimize - Time after variat. SCF: 1061.4 - Time prior to 1st pass: 1061.4 - Local filesystem for scratch_dir + Time after variat. SCF: 184.7 + Time prior to 1st pass: 184.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148545 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300106 -8.56D+01 3.65D-08 1.16D-12 1061.9 - d= 0,ls=0.0,diis 2 -76.4265300106 -5.12D-13 7.69D-09 1.17D-12 1062.5 + d= 0,ls=0.0,diis 1 -76.4265300108 -8.56D+01 3.64D-08 1.11D-12 184.9 + d= 0,ls=0.0,diis 2 -76.4265300108 -6.39D-13 7.64D-09 1.09D-12 185.0 - Total DFT energy = -76.426530010601 - One electron energy = -123.077605000765 - Coulomb energy = 46.756199209467 - Exchange-Corr. energy = -9.295079322767 - Nuclear repulsion energy = 9.189955103465 + Total DFT energy = -76.426530010794 + One electron energy = -123.077604320255 + Coulomb energy = 46.756198803935 + Exchange-Corr. energy = -9.295079276648 + Nuclear repulsion energy = 9.189954782174 - Numeric. integr. density = 10.000000012909 + Numeric. integr. density = 10.000000012908 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01121095 y = -2.70377313 z = 0.00000000 + x = 0.01121227 y = -2.70377471 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.911717253516 -1.005611351187 0.000000000000 - -1.005611351187 5.616026101921 0.000000000000 - 0.000000000000 0.000000000000 2.130978111687 + 4.911706216304 -1.005608085690 0.000000000000 + -1.005608085690 5.616036871961 0.000000000000 + 0.000000000000 0.000000000000 2.130979155346 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31751,7 +168673,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -31770,14 +169484,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31790,7 +169504,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31805,7 +169519,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31814,12 +169528,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -31830,22 +169544,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.110806 -2.633125 0.000000 0.000181 0.000129 0.000000 - 2 H -0.779110 -3.264390 -1.443223 -0.000091 -0.000064 -0.001227 - 3 H -0.779110 -3.264390 1.443223 -0.000091 -0.000064 0.001227 - + 1 O 0.110807 -2.633127 0.000000 0.000181 0.000129 0.000000 + 2 H -0.779111 -3.264388 -1.443223 -0.000091 -0.000064 -0.001227 + 3 H -0.779111 -3.264388 1.443223 -0.000091 -0.000064 0.001227 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -31895,6 +169609,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -31907,7 +170413,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -31926,14 +170432,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -31948,7 +170454,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -31963,7 +170469,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -31979,46 +170485,45 @@ task dft optimize - Time after variat. SCF: 1064.1 - Time prior to 1st pass: 1064.1 - Local filesystem for scratch_dir + Time after variat. SCF: 185.5 + Time prior to 1st pass: 185.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148545 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266412348 -8.56D+01 2.55D-07 2.17D-10 1067.7 - d= 0,ls=0.0,diis 2 -76.4266412348 -1.70D-11 5.84D-08 2.46D-10 1071.2 + d= 0,ls=0.0,diis 1 -76.4266412352 -8.56D+01 2.55D-07 2.17D-10 185.9 + d= 0,ls=0.0,diis 2 -76.4266412353 -1.64D-11 5.84D-08 2.46D-10 186.3 - Total DFT energy = -76.426641234844 - One electron energy = -123.079183967759 - Coulomb energy = 46.758000892103 - Exchange-Corr. energy = -9.295413262654 - Nuclear repulsion energy = 9.189955103465 + Total DFT energy = -76.426641235260 + One electron energy = -123.079183379403 + Coulomb energy = 46.758000591564 + Exchange-Corr. energy = -9.295413229595 + Nuclear repulsion energy = 9.189954782174 - Numeric. integr. density = 10.000000013777 + Numeric. integr. density = 10.000000013778 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01121095 y = -2.70377313 z = 0.00000000 + x = 0.01121227 y = -2.70377471 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.911717253516 -1.005611351187 0.000000000000 - -1.005611351187 5.616026101921 0.000000000000 - 0.000000000000 0.000000000000 2.130978111687 + 4.911706216304 -1.005608085690 0.000000000000 + -1.005608085690 5.616036871961 0.000000000000 + 0.000000000000 0.000000000000 2.130979155346 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32067,7 +170572,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -32086,14 +171383,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -32108,7 +171405,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32123,7 +171420,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -32132,12 +171429,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -32148,19 +171445,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124529 2.879565 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.537796 3.585698 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.111067 1.072642 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.110806 -2.633125 0.000000 0.000170 0.000126 0.000000 - 5 H -0.779110 -3.264390 -1.443223 -0.000088 -0.000083 -0.001221 - 6 H -0.779110 -3.264390 1.443223 -0.000088 -0.000083 0.001221 - + 1 bqO -0.124530 2.879562 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537792 3.585700 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.111073 1.072640 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110807 -2.633127 0.000000 0.000170 0.000126 0.000000 + 5 H -0.779111 -3.264388 -1.443223 -0.000088 -0.000083 -0.001221 + 6 H -0.779111 -3.264388 1.443223 -0.000088 -0.000083 0.001221 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -32168,24 +171465,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124529 2.879565 0.000000 0.000011 -0.000026 -0.000000 - 2 H 1.537796 3.585698 0.000000 -0.000001 0.000001 0.000000 - 3 H 0.111067 1.072642 0.000000 -0.000018 0.000036 0.000000 - 4 O 0.110806 -2.633125 0.000000 0.000016 -0.000047 0.000000 - 5 H -0.779110 -3.264390 -1.443223 -0.000003 0.000018 -0.000008 - 6 H -0.779110 -3.264390 1.443223 -0.000003 0.000018 0.000008 - - + 1 O -0.124530 2.879562 0.000000 0.000011 -0.000026 0.000000 + 2 H 1.537792 3.585700 0.000000 -0.000001 0.000001 -0.000000 + 3 H 0.111073 1.072640 0.000000 -0.000018 0.000036 -0.000000 + 4 O 0.110807 -2.633127 0.000000 0.000016 -0.000047 0.000000 + 5 H -0.779111 -3.264388 -1.443223 -0.000004 0.000018 -0.000008 + 6 H -0.779111 -3.264388 1.443223 -0.000004 0.000018 0.000008 - BSSE error = 0.000115791781 - Supermolecular energy = -152.860112687245 - Corrected energy = -152.859996895465 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115791777 + Supermolecular energy = -152.860112687246 + Corrected energy = -152.859996895469 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -152.85999690 3.0D-08 0.00003 0.00001 0.00035 0.00071 1085.7 +@ 3 -152.85999690 3.0D-08 0.00003 0.00001 0.00035 0.00071 188.1 @@ -32194,7 +171491,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -32202,29 +171499,29 @@ task dft optimize 3 Stretch 3 4 1.96101 0.00001 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.56734 0.00000 - 7 Bend 2 1 3 105.58649 0.00000 - 8 Bend 3 4 5 110.42293 -0.00002 - 9 Bend 3 4 6 110.42293 -0.00002 - 10 Bend 5 4 6 105.82152 0.00001 - 11 Torsion 1 3 4 5 58.34261 -0.00000 - 12 Torsion 1 3 4 6 -58.34261 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.56705 0.00000 + 7 Bend 2 1 3 105.58648 0.00000 + 8 Bend 3 4 5 110.42281 -0.00002 + 9 Bend 3 4 6 110.42281 -0.00002 + 10 Bend 5 4 6 105.82150 0.00001 + 11 Torsion 1 3 4 5 58.34252 -0.00000 + 12 Torsion 1 3 4 6 -58.34252 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32274,6 +171571,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -32287,12 +172376,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32311,14 +172400,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -32331,7 +172420,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32346,7 +172435,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -32362,90 +172451,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1085.8 - Time prior to 1st pass: 1085.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 188.2 + Time prior to 1st pass: 188.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148545 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126552 -1.89D+02 3.41D-06 2.99D-07 1088.0 - d= 0,ls=0.0,diis 2 -152.8601126865 -3.12D-08 1.48D-06 1.53D-08 1090.1 - d= 0,ls=0.0,diis 3 -152.8601126866 -1.12D-10 5.10D-07 1.76D-08 1092.3 + d= 0,ls=0.0,diis 1 -152.8601126553 -1.89D+02 3.41D-06 3.00D-07 188.6 + d= 0,ls=0.0,diis 2 -152.8601126865 -3.12D-08 1.48D-06 1.53D-08 189.0 + d= 0,ls=0.0,diis 3 -152.8601126866 -1.15D-10 5.10D-07 1.77D-08 189.3 - Total DFT energy = -152.860112686569 - One electron energy = -282.595525363146 - Coulomb energy = 111.745444913715 - Exchange-Corr. energy = -18.599714599945 - Nuclear repulsion energy = 36.589682362806 + Total DFT energy = -152.860112686649 + One electron energy = -282.595533830849 + Coulomb energy = 111.745449038324 + Exchange-Corr. energy = -18.599714631828 + Nuclear repulsion energy = 36.589686737705 - Numeric. integr. density = 19.999999998568 + Numeric. integr. density = 19.999999998567 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00363532 y = 0.05726801 z = 0.00000000 + x = -0.00363494 y = 0.05726594 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206394189824 -0.421495265168 0.000000000000 - -0.421495265168 8.260591579510 0.000000000000 - 0.000000000000 0.000000000000 283.070221377804 - - + 283.206259652472 -0.421401674569 0.000000000000 + -0.421401674569 8.260596808395 0.000000000000 + 0.000000000000 0.000000000000 283.070093557701 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586919 1.52390234 0.00000000 - 2 H 1.0000 0.81384204 1.89745297 0.00000000 - 3 H 1.0000 0.05867984 0.56770266 0.00000000 - + 1 O 8.0000 -0.06586956 1.52390071 0.00000000 + 2 H 1.0000 0.81384046 1.89745421 0.00000000 + 3 H 1.0000 0.05868274 0.56770157 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -32454,26 +172542,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05850834 -1.39327478 0.00000000 - 2 H 1.0000 -0.41222838 -1.72758365 -0.76372075 - 3 H 1.0000 -0.41222838 -1.72758365 0.76372075 - + 1 O 8.0000 0.05850920 -1.39327579 0.00000000 + 2 H 1.0000 -0.41222928 -1.72758241 -0.76372068 + 3 H 1.0000 -0.41222928 -1.72758241 0.76372068 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -32482,29 +172570,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32530,11 +172601,820 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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+ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -32549,7 +173429,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32568,14 +173448,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -32588,7 +173468,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32603,7 +173483,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -32619,52 +173499,51 @@ task dft optimize - Time after variat. SCF: 1092.3 - Time prior to 1st pass: 1092.3 - Local filesystem for scratch_dir + Time after variat. SCF: 189.5 + Time prior to 1st pass: 189.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148525 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746598 -8.56D+01 1.25D-06 3.34D-08 1092.8 - d= 0,ls=0.0,diis 2 -76.4264746635 -3.69D-09 2.15D-07 4.92D-10 1093.3 - d= 0,ls=0.0,diis 3 -76.4264746636 -7.76D-11 6.32D-08 2.21D-11 1093.8 + d= 0,ls=0.0,diis 1 -76.4264746616 -8.56D+01 1.25D-06 3.36D-08 189.6 + d= 0,ls=0.0,diis 2 -76.4264746653 -3.71D-09 2.15D-07 4.95D-10 189.7 + d= 0,ls=0.0,diis 3 -76.4264746654 -7.77D-11 6.33D-08 2.21D-11 189.8 - Total DFT energy = -76.426474663558 - One electron energy = -123.034372255303 - Coulomb energy = 46.734636248389 - Exchange-Corr. energy = -9.292516916780 - Nuclear repulsion energy = 9.165778260136 + Total DFT energy = -76.426474665403 + One electron energy = -123.034373115020 + Coulomb energy = 46.734636675086 + Exchange-Corr. energy = -9.292516970044 + Nuclear repulsion energy = 9.165778744576 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01827997 y = 2.81814607 z = 0.00000000 + x = -0.01828046 y = 2.81814335 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724474592942 -0.871915063126 0.000000000000 - -0.871915063126 2.637961406849 0.000000000000 - 0.000000000000 0.000000000000 6.362435999791 - + 3.724479411089 -0.871911025983 0.000000000000 + -0.871911025983 2.637955872573 0.000000000000 + 0.000000000000 0.000000000000 6.362435283661 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32714,6 +173593,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -32726,7 +174397,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32745,14 +174416,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -32767,7 +174438,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32782,7 +174453,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -32798,52 +174469,64 @@ task dft optimize - Time after variat. SCF: 1093.9 - Time prior to 1st pass: 1093.9 - Local filesystem for scratch_dir + Time after variat. SCF: 190.0 + Time prior to 1st pass: 190.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148525 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904510 -8.56D+01 1.91D-06 4.36D-08 1097.5 - d= 0,ls=0.0,diis 2 -76.4265904554 -4.36D-09 4.98D-07 2.31D-09 1101.0 - d= 0,ls=0.0,diis 3 -76.4265904554 1.72D-12 1.88D-07 2.87D-09 1104.5 + d= 0,ls=0.0,diis 1 -76.4265904528 -8.56D+01 1.91D-06 4.38D-08 190.4 + d= 0,ls=0.0,diis 2 -76.4265904572 -4.39D-09 4.98D-07 2.32D-09 190.8 + d= 0,ls=0.0,diis 3 -76.4265904572 1.19D-12 1.88D-07 2.88D-09 191.2 - Total DFT energy = -76.426590455377 - One electron energy = -123.036084008253 - Coulomb energy = 46.736578427839 - Exchange-Corr. energy = -9.292863135099 - Nuclear repulsion energy = 9.165778260136 + Total DFT energy = -76.426590457223 + One electron energy = -123.036084628656 + Coulomb energy = 46.736578582095 + Exchange-Corr. energy = -9.292863155238 + Nuclear repulsion energy = 9.165778744576 - Numeric. integr. density = 10.000000013475 + Numeric. integr. density = 10.000000013486 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = -0.01827997 y = 2.81814607 z = 0.00000000 + x = -0.01828046 y = 2.81814335 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724474592942 -0.871915063126 0.000000000000 - -0.871915063126 2.637961406849 0.000000000000 - 0.000000000000 0.000000000000 6.362435999791 - + 3.724479411089 -0.871911025983 0.000000000000 + -0.871911025983 2.637955872573 0.000000000000 + 0.000000000000 0.000000000000 6.362435283661 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -32893,6 +174576,785 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -32905,7 +175367,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -32924,14 +175386,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -32944,7 +175406,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -32959,7 +175421,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -32975,52 +175437,51 @@ task dft optimize - Time after variat. SCF: 1104.5 - Time prior to 1st pass: 1104.5 - Local filesystem for scratch_dir + Time after variat. SCF: 191.3 + Time prior to 1st pass: 191.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148515 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299850 -8.56D+01 4.74D-06 2.55D-07 1105.0 - d= 0,ls=0.0,diis 2 -76.4265300113 -2.62D-08 5.77D-07 4.26D-09 1105.5 - d= 0,ls=0.0,diis 3 -76.4265300118 -5.89D-10 2.77D-07 1.45D-10 1106.1 + d= 0,ls=0.0,diis 1 -76.4265299852 -8.56D+01 4.74D-06 2.55D-07 191.5 + d= 0,ls=0.0,diis 2 -76.4265300115 -2.63D-08 5.77D-07 4.27D-09 191.6 + d= 0,ls=0.0,diis 3 -76.4265300121 -5.90D-10 2.78D-07 1.46D-10 191.7 - Total DFT energy = -76.426530011848 - One electron energy = -123.077624401626 - Coulomb energy = 46.756203989427 - Exchange-Corr. energy = -9.295079849847 - Nuclear repulsion energy = 9.189970250198 + Total DFT energy = -76.426530012097 + One electron energy = -123.077623947037 + Coulomb energy = 46.756203706161 + Exchange-Corr. energy = -9.295079818450 + Nuclear repulsion energy = 9.189970047229 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01100933 y = -2.70361004 z = 0.00000000 + x = 0.01101058 y = -2.70361147 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.912817956081 -1.005989293629 0.000000000000 - -1.005989293629 5.614904877173 0.000000000000 - 0.000000000000 0.000000000000 2.130958441724 - + 4.912807596868 -1.005986283009 0.000000000000 + -1.005986283009 5.614914718571 0.000000000000 + 0.000000000000 0.000000000000 2.130959412272 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33070,6 +175531,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -33082,7 +176335,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33101,14 +176354,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33123,7 +176376,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33138,7 +176391,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33154,116 +176407,115 @@ task dft optimize - Time after variat. SCF: 1106.1 - Time prior to 1st pass: 1106.1 - Local filesystem for scratch_dir + Time after variat. SCF: 191.8 + Time prior to 1st pass: 191.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148515 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411878 -8.56D+01 3.20D-06 2.58D-07 1109.7 - d= 0,ls=0.0,diis 2 -76.4266412152 -2.74D-08 1.39D-06 1.18D-08 1113.2 - d= 0,ls=0.0,diis 3 -76.4266412154 -2.06D-10 4.56D-07 1.29D-08 1116.7 + d= 0,ls=0.0,diis 1 -76.4266411882 -8.56D+01 3.21D-06 2.59D-07 192.3 + d= 0,ls=0.0,diis 2 -76.4266412156 -2.74D-08 1.39D-06 1.18D-08 192.7 + d= 0,ls=0.0,diis 3 -76.4266412158 -2.08D-10 4.56D-07 1.30D-08 193.1 - Total DFT energy = -76.426641215368 - One electron energy = -123.079414818320 - Coulomb energy = 46.758246482669 - Exchange-Corr. energy = -9.295443129915 - Nuclear repulsion energy = 9.189970250198 + Total DFT energy = -76.426641215823 + One electron energy = -123.079414545851 + Coulomb energy = 46.758246406888 + Exchange-Corr. energy = -9.295443124089 + Nuclear repulsion energy = 9.189970047229 - Numeric. integr. density = 10.000000013782 + Numeric. integr. density = 10.000000013783 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.01100933 y = -2.70361004 z = 0.00000000 + x = 0.01101058 y = -2.70361147 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.912817956081 -1.005989293629 0.000000000000 - -1.005989293629 5.614904877173 0.000000000000 - 0.000000000000 0.000000000000 2.130958441724 + 4.912807596868 -1.005986283009 0.000000000000 + -1.005986283009 5.614914718571 0.000000000000 + 0.000000000000 0.000000000000 2.130959412272 - BSSE error = 0.000115791819 - Supermolecular energy = -152.860112686569 - Corrected energy = -152.859996894751 + BSSE error = 0.000115791820 + Supermolecular energy = -152.860112686649 + Corrected energy = -152.859996894829 Line search: step= 1.00 grad=-2.0D-08 hess= 2.1D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 4 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586919 1.52390234 0.00000000 - 2 H 1.0000 0.81384204 1.89745297 0.00000000 - 3 H 1.0000 0.05867984 0.56770266 0.00000000 - 4 O 8.0000 0.05850834 -1.39327478 0.00000000 - 5 H 1.0000 -0.41222838 -1.72758365 -0.76372075 - 6 H 1.0000 -0.41222838 -1.72758365 0.76372075 - + 1 O 8.0000 -0.06586956 1.52390071 0.00000000 + 2 H 1.0000 0.81384046 1.89745421 0.00000000 + 3 H 1.0000 0.05868274 0.56770157 0.00000000 + 4 O 8.0000 0.05850920 -1.39327579 0.00000000 + 5 H 1.0000 -0.41222928 -1.72758241 -0.76372068 + 6 H 1.0000 -0.41222928 -1.72758241 0.76372068 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5896823628 + + Effective nuclear repulsion energy (a.u.) 36.5896867377 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0204499738 0.1039515437 0.0000000000 - + -0.0204436215 0.1039166781 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33271,12 +176523,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33301,6 +176565,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33308,6 +176578,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -33326,12 +177370,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33350,14 +177394,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33370,7 +177414,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33385,7 +177429,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33401,70 +177445,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1116.7 - Time prior to 1st pass: 1116.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 193.3 + Time prior to 1st pass: 193.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148515 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126880 -1.89D+02 1.74D-07 1.27D-10 1118.9 - d= 0,ls=0.0,diis 2 -152.8601126880 -1.98D-11 4.12D-08 1.66D-10 1121.1 + d= 0,ls=0.0,diis 1 -152.8601126881 -1.89D+02 1.74D-07 1.27D-10 193.7 + d= 0,ls=0.0,diis 2 -152.8601126881 -3.17D-11 4.12D-08 1.66D-10 194.0 - Total DFT energy = -152.860112688019 - One electron energy = -282.595379652790 - Coulomb energy = 111.745280182240 - Exchange-Corr. energy = -18.599695580275 - Nuclear repulsion energy = 36.589682362806 + Total DFT energy = -152.860112688096 + One electron energy = -282.595388138642 + Coulomb energy = 111.745284328595 + Exchange-Corr. energy = -18.599695615755 + Nuclear repulsion energy = 36.589686737705 - Numeric. integr. density = 19.999999998568 + Numeric. integr. density = 19.999999998567 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00363532 y = 0.05726801 z = 0.00000000 + x = -0.00363494 y = 0.05726594 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206394189824 -0.421495265168 0.000000000000 - -0.421495265168 8.260591579510 0.000000000000 - 0.000000000000 0.000000000000 283.070221377804 + 283.206259652472 -0.421401674569 0.000000000000 + -0.421401674569 8.260596808395 0.000000000000 + 0.000000000000 0.000000000000 283.070093557701 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33513,7 +177556,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -33532,14 +178367,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33552,7 +178387,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33567,7 +178402,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33576,12 +178411,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -33593,39 +178428,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124475 2.879758 0.000000 0.000035 -0.000030 0.000000 - 2 H 1.537938 3.585666 0.000000 -0.000009 0.000016 0.000000 - 3 H 0.110889 1.072802 0.000000 -0.000023 0.000126 0.000000 - 4 O 0.110565 -2.632908 0.000000 -0.000002 -0.000101 0.000000 - 5 H -0.778999 -3.264660 -1.443223 -0.000000 -0.000006 0.000001 - 6 H -0.778999 -3.264660 1.443223 -0.000000 -0.000006 -0.000001 - + 1 O -0.124475 2.879755 0.000000 0.000035 -0.000030 0.000000 + 2 H 1.537935 3.585669 0.000000 -0.000009 0.000016 0.000000 + 3 H 0.110894 1.072800 0.000000 -0.000023 0.000126 0.000000 + 4 O 0.110566 -2.632909 0.000000 -0.000002 -0.000101 0.000000 + 5 H -0.779000 -3.264657 -1.443223 -0.000000 -0.000006 0.000001 + 6 H -0.779000 -3.264657 1.443223 -0.000000 -0.000006 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06586919 1.52390234 0.00000000 - 2 H 1.0000 0.81384204 1.89745297 0.00000000 - 3 H 1.0000 0.05867984 0.56770266 0.00000000 - + 1 O 8.0000 -0.06586956 1.52390071 0.00000000 + 2 H 1.0000 0.81384046 1.89745421 0.00000000 + 3 H 1.0000 0.05868274 0.56770157 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -33634,26 +178469,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05850834 -1.39327478 0.00000000 - 2 H 1.0000 -0.41222838 -1.72758365 -0.76372075 - 3 H 1.0000 -0.41222838 -1.72758365 0.76372075 - + 1 O 8.0000 0.05850920 -1.39327579 0.00000000 + 2 H 1.0000 -0.41222928 -1.72758241 -0.76372068 + 3 H 1.0000 -0.41222928 -1.72758241 0.76372068 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -33662,12 +178497,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33675,12 +178510,49 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -33708,6 +178580,761 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -33729,7 +179356,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -33748,14 +179375,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33768,7 +179395,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33783,7 +179410,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33799,46 +179426,45 @@ task dft optimize - Time after variat. SCF: 1130.3 - Time prior to 1st pass: 1130.3 - Local filesystem for scratch_dir + Time after variat. SCF: 195.8 + Time prior to 1st pass: 195.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148515 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746636 -8.56D+01 2.29D-08 5.74D-12 1130.8 - d= 0,ls=0.0,diis 2 -76.4264746636 2.56D-13 1.19D-08 7.57D-12 1131.3 + d= 0,ls=0.0,diis 1 -76.4264746654 -8.56D+01 2.29D-08 5.71D-12 195.9 + d= 0,ls=0.0,diis 2 -76.4264746654 -3.27D-13 1.18D-08 7.50D-12 196.0 - Total DFT energy = -76.426474663560 - One electron energy = -123.034371299026 - Coulomb energy = 46.734635159118 - Exchange-Corr. energy = -9.292516783788 - Nuclear repulsion energy = 9.165778260136 + Total DFT energy = -76.426474665406 + One electron energy = -123.034372158374 + Coulomb energy = 46.734635585384 + Exchange-Corr. energy = -9.292516836992 + Nuclear repulsion energy = 9.165778744576 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01827997 y = 2.81814607 z = 0.00000000 + x = -0.01828046 y = 2.81814335 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724474592942 -0.871915063126 0.000000000000 - -0.871915063126 2.637961406849 0.000000000000 - 0.000000000000 0.000000000000 6.362435999791 + 3.724479411089 -0.871911025983 0.000000000000 + -0.871911025983 2.637955872573 0.000000000000 + 0.000000000000 0.000000000000 6.362435283661 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -33887,7 +179513,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -33906,14 +180324,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -33926,7 +180344,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -33941,7 +180359,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -33950,12 +180368,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -33966,22 +180384,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124475 2.879758 0.000000 0.000444 0.008018 0.000000 - 2 H 1.537938 3.585666 0.000000 -0.001038 0.000054 -0.000000 - 3 H 0.110889 1.072802 0.000000 0.000594 -0.008072 -0.000000 - + 1 O -0.124475 2.879755 0.000000 0.000444 0.008018 -0.000000 + 2 H 1.537935 3.585669 0.000000 -0.001038 0.000054 -0.000000 + 3 H 0.110894 1.072800 0.000000 0.000594 -0.008071 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34031,6 +180449,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -34043,7 +181253,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34062,14 +181272,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34084,7 +181294,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34099,7 +181309,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34115,46 +181325,45 @@ task dft optimize - Time after variat. SCF: 1133.0 - Time prior to 1st pass: 1133.0 - Local filesystem for scratch_dir + Time after variat. SCF: 196.5 + Time prior to 1st pass: 196.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148515 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904556 -8.56D+01 4.30D-08 6.76D-12 1136.6 - d= 0,ls=0.0,diis 2 -76.4265904556 -6.54D-13 9.82D-09 6.84D-12 1140.1 + d= 0,ls=0.0,diis 1 -76.4265904575 -8.56D+01 4.32D-08 6.80D-12 196.9 + d= 0,ls=0.0,diis 2 -76.4265904575 -1.99D-13 9.85D-09 6.88D-12 197.3 - Total DFT energy = -76.426590455609 - One electron energy = -123.036189646976 - Coulomb energy = 46.736698749133 - Exchange-Corr. energy = -9.292877817902 - Nuclear repulsion energy = 9.165778260136 + Total DFT energy = -76.426590457457 + One electron energy = -123.036190461676 + Coulomb energy = 46.736699124641 + Exchange-Corr. energy = -9.292877864998 + Nuclear repulsion energy = 9.165778744576 - Numeric. integr. density = 10.000000013475 + Numeric. integr. density = 10.000000013486 - Total iterative time = 7.2s + Total iterative time = 0.8s center of mass -------------- - x = -0.01827997 y = 2.81814607 z = 0.00000000 + x = -0.01828046 y = 2.81814335 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724474592942 -0.871915063126 0.000000000000 - -0.871915063126 2.637961406849 0.000000000000 - 0.000000000000 0.000000000000 6.362435999791 + 3.724479411089 -0.871911025983 0.000000000000 + -0.871911025983 2.637955872573 0.000000000000 + 0.000000000000 0.000000000000 6.362435283661 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34203,7 +181412,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -34222,14 +182223,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34244,7 +182245,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34259,7 +182260,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34268,12 +182269,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -34284,25 +182285,50 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124475 2.879758 0.000000 0.000468 0.008000 0.000000 - 2 H 1.537938 3.585666 0.000000 -0.001052 0.000062 -0.000000 - 3 H 0.110889 1.072802 0.000000 0.000589 -0.008000 -0.000000 - 4 bqO 0.110565 -2.632908 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778999 -3.264660 -1.443223 0.000000 -0.000004 0.000001 - 6 bqH -0.778999 -3.264660 1.443223 0.000000 -0.000004 -0.000001 - + 1 O -0.124475 2.879755 0.000000 0.000468 0.008000 -0.000000 + 2 H 1.537935 3.585669 0.000000 -0.001052 0.000062 0.000000 + 3 H 0.110894 1.072800 0.000000 0.000589 -0.008000 -0.000000 + 4 bqO 0.110566 -2.632909 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.779000 -3.264657 -1.443223 0.000000 -0.000004 0.000001 + 6 bqH -0.779000 -3.264657 1.443223 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.41 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.41 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34352,6 +182378,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -34364,7 +183157,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34383,14 +183176,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34403,7 +183196,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34418,7 +183211,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34434,46 +183227,45 @@ task dft optimize - Time after variat. SCF: 1154.7 - Time prior to 1st pass: 1154.7 - Local filesystem for scratch_dir + Time after variat. SCF: 199.1 + Time prior to 1st pass: 199.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148515 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300119 -8.56D+01 9.58D-08 2.17D-11 1155.3 - d= 0,ls=0.0,diis 2 -76.4265300119 -2.26D-12 2.80D-08 1.29D-11 1155.8 + d= 0,ls=0.0,diis 1 -76.4265300121 -8.56D+01 9.59D-08 2.19D-11 199.3 + d= 0,ls=0.0,diis 2 -76.4265300121 -1.90D-12 2.81D-08 1.32D-11 199.4 - Total DFT energy = -76.426530011877 - One electron energy = -123.077622783703 - Coulomb energy = 46.756202147591 - Exchange-Corr. energy = -9.295079625964 - Nuclear repulsion energy = 9.189970250198 + Total DFT energy = -76.426530012126 + One electron energy = -123.077622313067 + Coulomb energy = 46.756201846062 + Exchange-Corr. energy = -9.295079592350 + Nuclear repulsion energy = 9.189970047229 Numeric. integr. density = 10.000000012909 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01100933 y = -2.70361004 z = 0.00000000 + x = 0.01101058 y = -2.70361147 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.912817956081 -1.005989293629 0.000000000000 - -1.005989293629 5.614904877173 0.000000000000 - 0.000000000000 0.000000000000 2.130958441724 + 4.912807596868 -1.005986283009 0.000000000000 + -1.005986283009 5.614914718571 0.000000000000 + 0.000000000000 0.000000000000 2.130959412272 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34522,7 +183314,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -34541,14 +184125,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34561,7 +184145,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34576,7 +184160,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34585,12 +184169,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -34601,22 +184185,35 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.110565 -2.632908 0.000000 0.000179 0.000127 0.000000 - 2 H -0.778999 -3.264660 -1.443223 -0.000090 -0.000064 -0.001226 - 3 H -0.778999 -3.264660 1.443223 -0.000090 -0.000064 0.001226 - + 1 O 0.110566 -2.632909 0.000000 0.000179 0.000127 0.000000 + 2 H -0.779000 -3.264657 -1.443223 -0.000090 -0.000064 -0.001226 + 3 H -0.779000 -3.264657 1.443223 -0.000090 -0.000064 0.001226 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34666,6 +184263,785 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -34678,7 +185054,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -34697,14 +185073,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34719,7 +185095,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34734,7 +185110,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34750,46 +185126,45 @@ task dft optimize - Time after variat. SCF: 1157.4 - Time prior to 1st pass: 1157.4 - Local filesystem for scratch_dir + Time after variat. SCF: 199.9 + Time prior to 1st pass: 199.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148515 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266412164 -8.56D+01 1.85D-07 1.10D-10 1161.0 - d= 0,ls=0.0,diis 2 -76.4266412164 -4.23D-12 4.35D-08 1.39D-10 1164.5 + d= 0,ls=0.0,diis 1 -76.4266412169 -8.56D+01 1.85D-07 1.11D-10 200.3 + d= 0,ls=0.0,diis 2 -76.4266412169 -4.56D-12 4.35D-08 1.39D-10 200.8 - Total DFT energy = -76.426641216427 - One electron energy = -123.079203012588 - Coulomb energy = 46.758005254583 - Exchange-Corr. energy = -9.295413708620 - Nuclear repulsion energy = 9.189970250198 + Total DFT energy = -76.426641216882 + One electron energy = -123.079202647775 + Coulomb energy = 46.758005073614 + Exchange-Corr. energy = -9.295413689951 + Nuclear repulsion energy = 9.189970047229 - Numeric. integr. density = 10.000000013781 + Numeric. integr. density = 10.000000013783 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01100933 y = -2.70361004 z = 0.00000000 + x = 0.01101058 y = -2.70361147 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.912817956081 -1.005989293629 0.000000000000 - -1.005989293629 5.614904877173 0.000000000000 - 0.000000000000 0.000000000000 2.130958441724 + 4.912807596868 -1.005986283009 0.000000000000 + -1.005986283009 5.614914718571 0.000000000000 + 0.000000000000 0.000000000000 2.130959412272 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -34838,7 +185213,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -34857,14 +186024,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -34879,7 +186046,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -34894,7 +186061,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -34903,12 +186070,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -34919,19 +186086,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124475 2.879758 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.537938 3.585666 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.110889 1.072802 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.110565 -2.632908 0.000000 0.000168 0.000125 0.000000 - 5 H -0.778999 -3.264660 -1.443223 -0.000087 -0.000082 -0.001220 - 6 H -0.778999 -3.264660 1.443223 -0.000087 -0.000082 0.001220 - + 1 bqO -0.124475 2.879755 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.537935 3.585669 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110894 1.072800 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110566 -2.632909 0.000000 0.000168 0.000125 0.000000 + 5 H -0.779000 -3.264657 -1.443223 -0.000087 -0.000082 -0.001220 + 6 H -0.779000 -3.264657 1.443223 -0.000087 -0.000082 0.001220 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.55 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.55 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -34939,24 +186106,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124475 2.879758 0.000000 0.000013 -0.000023 -0.000000 - 2 H 1.537938 3.585666 0.000000 -0.000004 -0.000000 0.000000 - 3 H 0.110889 1.072802 0.000000 -0.000017 0.000034 0.000000 - 4 O 0.110565 -2.632908 0.000000 0.000013 -0.000045 0.000000 - 5 H -0.778999 -3.264660 -1.443223 -0.000003 0.000017 -0.000007 - 6 H -0.778999 -3.264660 1.443223 -0.000003 0.000017 0.000007 - - + 1 O -0.124475 2.879755 0.000000 0.000013 -0.000023 0.000000 + 2 H 1.537935 3.585669 0.000000 -0.000004 -0.000000 -0.000000 + 3 H 0.110894 1.072800 0.000000 -0.000017 0.000034 -0.000000 + 4 O 0.110566 -2.632909 0.000000 0.000014 -0.000045 0.000000 + 5 H -0.779000 -3.264657 -1.443223 -0.000003 0.000017 -0.000007 + 6 H -0.779000 -3.264657 1.443223 -0.000003 0.000017 0.000007 - BSSE error = 0.000115792049 - Supermolecular energy = -152.860112688019 - Corrected energy = -152.859996895970 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115792051 + Supermolecular energy = -152.860112688096 + Corrected energy = -152.859996896045 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -152.85999690 -5.1D-10 0.00002 0.00001 0.00015 0.00027 1179.4 +@ 4 -152.85999690 -5.8D-10 0.00002 0.00001 0.00015 0.00027 202.5 ok @@ -34965,7 +186132,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -34973,30 +186140,30 @@ task dft optimize 3 Stretch 3 4 1.96098 0.00001 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.57375 0.00000 - 7 Bend 2 1 3 105.58624 0.00000 - 8 Bend 3 4 5 110.43993 -0.00001 - 9 Bend 3 4 6 110.43993 -0.00001 - 10 Bend 5 4 6 105.82177 0.00001 - 11 Torsion 1 3 4 5 58.35304 -0.00000 - 12 Torsion 1 3 4 6 -58.35304 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - + 6 Bend 1 3 4 172.57350 0.00000 + 7 Bend 2 1 3 105.58622 0.00000 + 8 Bend 3 4 5 110.43982 -0.00001 + 9 Bend 3 4 6 110.43982 -0.00001 + 10 Bend 5 4 6 105.82175 0.00001 + 11 Torsion 1 3 4 5 58.35296 -0.00000 + 12 Torsion 1 3 4 6 -58.35296 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + Restricting overall step due to uphill motion. alpha= 0.90 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35046,6 +186213,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -35059,12 +187018,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35083,14 +187042,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35103,7 +187062,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35118,7 +187077,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35134,90 +187093,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1179.4 - Time prior to 1st pass: 1179.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 202.7 + Time prior to 1st pass: 202.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148515 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126676 -1.89D+02 2.83D-06 2.08D-07 1181.6 - d= 0,ls=0.0,diis 2 -152.8601126893 -2.17D-08 1.24D-06 1.06D-08 1183.8 - d= 0,ls=0.0,diis 3 -152.8601126894 -7.80D-11 4.30D-07 1.22D-08 1186.0 + d= 0,ls=0.0,diis 1 -152.8601126676 -1.89D+02 2.84D-06 2.09D-07 203.1 + d= 0,ls=0.0,diis 2 -152.8601126893 -2.17D-08 1.25D-06 1.06D-08 203.5 + d= 0,ls=0.0,diis 3 -152.8601126894 -8.32D-11 4.30D-07 1.22D-08 203.8 Total DFT energy = -152.860112689396 - One electron energy = -282.595563459068 - Coulomb energy = 111.745477746998 - Exchange-Corr. energy = -18.599712420002 - Nuclear repulsion energy = 36.589685442675 + One electron energy = -282.595571575730 + Coulomb energy = 111.745481718912 + Exchange-Corr. energy = -18.599712450953 + Nuclear repulsion energy = 36.589689618374 - Numeric. integr. density = 19.999999998599 + Numeric. integr. density = 19.999999998598 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00370100 y = 0.05740974 z = 0.00000000 + x = -0.00370064 y = 0.05740783 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206152466919 -0.431953921357 0.000000000000 - -0.431953921357 8.259762876657 0.000000000000 - 0.000000000000 0.000000000000 283.069130737631 - - + 283.206023298942 -0.431864564888 0.000000000000 + -0.431864564888 8.259767938947 0.000000000000 + 0.000000000000 0.000000000000 283.069007974337 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06584727 1.52398083 0.00000000 - 2 H 1.0000 0.81390636 1.89743636 0.00000000 - 3 H 1.0000 0.05859957 0.56776676 0.00000000 - + 1 O 8.0000 -0.06584762 1.52397931 0.00000000 + 2 H 1.0000 0.81390490 1.89743746 0.00000000 + 3 H 1.0000 0.05860223 0.56776573 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -35226,26 +187184,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05840288 -1.39317301 0.00000000 - 2 H 1.0000 -0.41217864 -1.72769753 -0.76372167 - 3 H 1.0000 -0.41217864 -1.72769753 0.76372167 - + 1 O 8.0000 0.05840370 -1.39317393 0.00000000 + 2 H 1.0000 -0.41217947 -1.72769635 -0.76372161 + 3 H 1.0000 -0.41217947 -1.72769635 0.76372161 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -35254,12 +187212,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35309,6 +187267,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -35321,7 +188071,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35340,14 +188090,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35360,7 +188110,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35375,7 +188125,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35391,52 +188141,51 @@ task dft optimize - Time after variat. SCF: 1186.0 - Time prior to 1st pass: 1186.0 - Local filesystem for scratch_dir + Time after variat. SCF: 204.0 + Time prior to 1st pass: 204.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148495 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746495 -8.56D+01 1.03D-06 2.27D-08 1186.5 - d= 0,ls=0.0,diis 2 -76.4264746519 -2.49D-09 1.73D-07 3.17D-10 1187.0 - d= 0,ls=0.0,diis 3 -76.4264746520 -5.10D-11 4.92D-08 1.37D-11 1187.5 + d= 0,ls=0.0,diis 1 -76.4264746511 -8.56D+01 1.03D-06 2.28D-08 204.1 + d= 0,ls=0.0,diis 2 -76.4264746536 -2.51D-09 1.73D-07 3.19D-10 204.2 + d= 0,ls=0.0,diis 3 -76.4264746536 -5.13D-11 4.94D-08 1.38D-11 204.3 - Total DFT energy = -76.426474651999 - One electron energy = -123.034357033191 - Coulomb energy = 46.734634702708 - Exchange-Corr. energy = -9.292516759359 - Nuclear repulsion energy = 9.165764437843 + Total DFT energy = -76.426474653639 + One electron energy = -123.034357853970 + Coulomb energy = 46.734635097388 + Exchange-Corr. energy = -9.292516808790 + Nuclear repulsion energy = 9.165764911734 - Numeric. integr. density = 10.000000012048 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01824487 y = 2.81828281 z = 0.00000000 + x = -0.01824534 y = 2.81828028 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724292304299 -0.872031338484 0.000000000000 - -0.872031338484 2.638162484224 0.000000000000 - 0.000000000000 0.000000000000 6.362454788523 - + 3.724296673106 -0.872027572712 0.000000000000 + -0.872027572712 2.638157414276 0.000000000000 + 0.000000000000 0.000000000000 6.362454087382 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35444,6 +188193,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -35483,6 +188250,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -35498,7 +189039,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35517,14 +189058,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35539,7 +189080,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35554,7 +189095,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35570,52 +189111,51 @@ task dft optimize - Time after variat. SCF: 1187.6 - Time prior to 1st pass: 1187.6 - Local filesystem for scratch_dir + Time after variat. SCF: 204.5 + Time prior to 1st pass: 204.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148495 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904426 -8.56D+01 1.56D-06 2.96D-08 1191.2 - d= 0,ls=0.0,diis 2 -76.4265904456 -2.97D-09 3.90D-07 1.37D-09 1194.7 - d= 0,ls=0.0,diis 3 -76.4265904456 -3.65D-12 1.46D-07 1.72D-09 1198.2 + d= 0,ls=0.0,diis 1 -76.4265904443 -8.56D+01 1.56D-06 2.97D-08 204.9 + d= 0,ls=0.0,diis 2 -76.4265904473 -2.99D-09 3.91D-07 1.37D-09 205.3 + d= 0,ls=0.0,diis 3 -76.4265904473 -1.78D-12 1.46D-07 1.72D-09 205.7 - Total DFT energy = -76.426590445616 - One electron energy = -123.036084610707 - Coulomb energy = 46.736594911462 - Exchange-Corr. energy = -9.292865184215 - Nuclear repulsion energy = 9.165764437843 + Total DFT energy = -76.426590447261 + One electron energy = -123.036085248752 + Coulomb energy = 46.736595098122 + Exchange-Corr. energy = -9.292865208365 + Nuclear repulsion energy = 9.165764911734 - Numeric. integr. density = 10.000000013476 + Numeric. integr. density = 10.000000013488 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = -0.01824487 y = 2.81828281 z = 0.00000000 + x = -0.01824534 y = 2.81828028 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724292304299 -0.872031338484 0.000000000000 - -0.872031338484 2.638162484224 0.000000000000 - 0.000000000000 0.000000000000 6.362454788523 - + 3.724296673106 -0.872027572712 0.000000000000 + -0.872027572712 2.638157414276 0.000000000000 + 0.000000000000 0.000000000000 6.362454087382 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35665,6 +189205,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -35677,7 +190009,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35696,14 +190028,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35716,7 +190048,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35731,7 +190063,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35747,52 +190079,51 @@ task dft optimize - Time after variat. SCF: 1198.2 - Time prior to 1st pass: 1198.2 - Local filesystem for scratch_dir + Time after variat. SCF: 205.8 + Time prior to 1st pass: 205.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148474 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299895 -8.56D+01 3.96D-06 1.78D-07 1198.8 - d= 0,ls=0.0,diis 2 -76.4265300079 -1.83D-08 4.83D-07 2.98D-09 1199.3 - d= 0,ls=0.0,diis 3 -76.4265300083 -4.12D-10 2.33D-07 1.01D-10 1199.8 + d= 0,ls=0.0,diis 1 -76.4265299897 -8.56D+01 3.97D-06 1.78D-07 206.0 + d= 0,ls=0.0,diis 2 -76.4265300081 -1.84D-08 4.84D-07 2.99D-09 206.1 + d= 0,ls=0.0,diis 3 -76.4265300085 -4.14D-10 2.33D-07 1.01D-10 206.2 - Total DFT energy = -76.426530008281 - One electron energy = -123.077637900405 - Coulomb energy = 46.756217255523 - Exchange-Corr. energy = -9.295081426475 - Nuclear repulsion energy = 9.189972063076 + Total DFT energy = -76.426530008481 + One electron energy = -123.077637428102 + Coulomb energy = 46.756217002897 + Exchange-Corr. energy = -9.295081398748 + Nuclear repulsion energy = 9.189971815473 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01084286 y = -2.70346333 z = 0.00000000 + x = 0.01084406 y = -2.70346462 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913750057350 -1.006306312145 0.000000000000 - -1.006306312145 5.613981059323 0.000000000000 - 0.000000000000 0.000000000000 2.130946510727 - + 4.913740419557 -1.006303533962 0.000000000000 + -1.006303533962 5.613990315610 0.000000000000 + 0.000000000000 0.000000000000 2.130947471615 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -35842,6 +190173,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -35854,7 +190977,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -35873,14 +190996,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -35895,7 +191018,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -35910,7 +191033,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -35926,116 +191049,115 @@ task dft optimize - Time after variat. SCF: 1199.9 - Time prior to 1st pass: 1199.9 - Local filesystem for scratch_dir + Time after variat. SCF: 206.4 + Time prior to 1st pass: 206.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148474 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258500 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411772 -8.56D+01 2.67D-06 1.81D-07 1203.5 - d= 0,ls=0.0,diis 2 -76.4266411963 -1.91D-08 1.17D-06 8.36D-09 1206.9 - d= 0,ls=0.0,diis 3 -76.4266411965 -1.38D-10 3.84D-07 9.22D-09 1210.4 + d= 0,ls=0.0,diis 1 -76.4266411776 -8.56D+01 2.68D-06 1.81D-07 206.8 + d= 0,ls=0.0,diis 2 -76.4266411967 -1.91D-08 1.17D-06 8.37D-09 207.2 + d= 0,ls=0.0,diis 3 -76.4266411969 -1.38D-10 3.84D-07 9.24D-09 207.6 - Total DFT energy = -76.426641196484 - One electron energy = -123.079381413865 - Coulomb energy = 46.758206324576 - Exchange-Corr. energy = -9.295438170271 - Nuclear repulsion energy = 9.189972063076 + Total DFT energy = -76.426641196877 + One electron energy = -123.079381080729 + Coulomb energy = 46.758206230519 + Exchange-Corr. energy = -9.295438162139 + Nuclear repulsion energy = 9.189971815473 - Numeric. integr. density = 10.000000013790 + Numeric. integr. density = 10.000000013792 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.01084286 y = -2.70346333 z = 0.00000000 + x = 0.01084406 y = -2.70346462 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913750057350 -1.006306312145 0.000000000000 - -1.006306312145 5.613981059323 0.000000000000 - 0.000000000000 0.000000000000 2.130946510727 + 4.913740419557 -1.006303533962 0.000000000000 + -1.006303533962 5.613990315610 0.000000000000 + 0.000000000000 0.000000000000 2.130947471615 - BSSE error = 0.000115793618 + BSSE error = 0.000115793622 Supermolecular energy = -152.860112689396 - Corrected energy = -152.859996895778 + Corrected energy = -152.859996895774 Line search: step= 0.90 grad=-1.8D-08 hess= 2.0D-08 energy= -152.859997 mode=accept new step= 0.90 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 5 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06584727 1.52398083 0.00000000 - 2 H 1.0000 0.81390636 1.89743636 0.00000000 - 3 H 1.0000 0.05859957 0.56776676 0.00000000 - 4 O 8.0000 0.05840288 -1.39317301 0.00000000 - 5 H 1.0000 -0.41217864 -1.72769753 -0.76372167 - 6 H 1.0000 -0.41217864 -1.72769753 0.76372167 - + 1 O 8.0000 -0.06584762 1.52397931 0.00000000 + 2 H 1.0000 0.81390490 1.89743746 0.00000000 + 3 H 1.0000 0.05860223 0.56776573 0.00000000 + 4 O 8.0000 0.05840370 -1.39317393 0.00000000 + 5 H 1.0000 -0.41217947 -1.72769635 -0.76372161 + 6 H 1.0000 -0.41217947 -1.72769635 0.76372161 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5896854427 + + Effective nuclear repulsion energy (a.u.) 36.5896896184 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0215550438 0.1063360046 0.0000000000 - + -0.0215489217 0.1063037999 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36085,6 +191207,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -36098,12 +192012,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36122,14 +192036,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36142,7 +192056,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36157,7 +192071,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -36173,70 +192087,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1210.5 - Time prior to 1st pass: 1210.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 207.8 + Time prior to 1st pass: 207.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148474 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126904 -1.89D+02 1.44D-07 8.80D-11 1212.8 - d= 0,ls=0.0,diis 2 -152.8601126904 -1.55D-11 3.45D-08 1.16D-10 1214.9 + d= 0,ls=0.0,diis 1 -152.8601126904 -1.89D+02 1.45D-07 8.82D-11 208.2 + d= 0,ls=0.0,diis 2 -152.8601126904 -4.05D-11 3.45D-08 1.16D-10 208.6 Total DFT energy = -152.860112690393 - One electron energy = -282.595431139220 - Coulomb energy = 111.745328029961 - Exchange-Corr. energy = -18.599695023809 - Nuclear repulsion energy = 36.589685442675 + One electron energy = -282.595439240820 + Coulomb energy = 111.745331985844 + Exchange-Corr. energy = -18.599695053791 + Nuclear repulsion energy = 36.589689618374 - Numeric. integr. density = 19.999999998599 + Numeric. integr. density = 19.999999998598 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00370100 y = 0.05740974 z = 0.00000000 + x = -0.00370064 y = 0.05740783 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206152466919 -0.431953921357 0.000000000000 - -0.431953921357 8.259762876657 0.000000000000 - 0.000000000000 0.000000000000 283.069130737631 + 283.206023298942 -0.431864564888 0.000000000000 + -0.431864564888 8.259767938947 0.000000000000 + 0.000000000000 0.000000000000 283.069007974337 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36285,7 +192198,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -36304,14 +193009,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36324,7 +193029,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36339,7 +193044,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -36348,12 +193053,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -36365,39 +193070,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124433 2.879906 0.000000 0.000033 -0.000030 0.000000 - 2 H 1.538060 3.585635 0.000000 -0.000007 0.000016 0.000000 - 3 H 0.110737 1.072924 0.000000 -0.000022 0.000125 0.000000 - 4 O 0.110365 -2.632715 0.000000 -0.000003 -0.000099 0.000000 - 5 H -0.778905 -3.264875 -1.443225 -0.000000 -0.000007 0.000001 - 6 H -0.778905 -3.264875 1.443225 -0.000000 -0.000007 -0.000001 - + 1 O -0.124434 2.879903 0.000000 0.000033 -0.000030 0.000000 + 2 H 1.538057 3.585637 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110742 1.072922 0.000000 -0.000022 0.000125 0.000000 + 4 O 0.110367 -2.632717 0.000000 -0.000003 -0.000099 0.000000 + 5 H -0.778906 -3.264873 -1.443225 -0.000000 -0.000007 0.000001 + 6 H -0.778906 -3.264873 1.443225 -0.000000 -0.000007 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06584727 1.52398083 0.00000000 - 2 H 1.0000 0.81390636 1.89743636 0.00000000 - 3 H 1.0000 0.05859957 0.56776676 0.00000000 - + 1 O 8.0000 -0.06584762 1.52397931 0.00000000 + 2 H 1.0000 0.81390490 1.89743746 0.00000000 + 3 H 1.0000 0.05860223 0.56776573 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -36406,26 +193111,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05840288 -1.39317301 0.00000000 - 2 H 1.0000 -0.41217864 -1.72769753 -0.76372167 - 3 H 1.0000 -0.41217864 -1.72769753 0.76372167 - + 1 O 8.0000 0.05840370 -1.39317393 0.00000000 + 2 H 1.0000 -0.41217947 -1.72769635 -0.76372161 + 3 H 1.0000 -0.41217947 -1.72769635 0.76372161 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -36434,12 +193139,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36483,6 +193188,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -36501,7 +193998,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -36520,14 +194017,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36540,7 +194037,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36555,7 +194052,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -36571,46 +194068,45 @@ task dft optimize - Time after variat. SCF: 1224.2 - Time prior to 1st pass: 1224.2 - Local filesystem for scratch_dir + Time after variat. SCF: 210.3 + Time prior to 1st pass: 210.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148474 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746520 -8.56D+01 2.13D-08 5.32D-12 1224.7 - d= 0,ls=0.0,diis 2 -76.4264746520 2.42D-13 1.16D-08 7.61D-12 1225.2 + d= 0,ls=0.0,diis 1 -76.4264746536 -8.56D+01 2.14D-08 5.34D-12 210.4 + d= 0,ls=0.0,diis 2 -76.4264746536 -4.97D-13 1.16D-08 7.64D-12 210.5 - Total DFT energy = -76.426474652000 - One electron energy = -123.034358041510 - Coulomb energy = 46.734635848260 - Exchange-Corr. energy = -9.292516896592 - Nuclear repulsion energy = 9.165764437843 + Total DFT energy = -76.426474653641 + One electron energy = -123.034358863628 + Coulomb energy = 46.734636244458 + Exchange-Corr. energy = -9.292516946204 + Nuclear repulsion energy = 9.165764911734 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012053 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01824487 y = 2.81828281 z = 0.00000000 + x = -0.01824534 y = 2.81828028 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724292304299 -0.872031338484 0.000000000000 - -0.872031338484 2.638162484224 0.000000000000 - 0.000000000000 0.000000000000 6.362454788523 + 3.724296673106 -0.872027572712 0.000000000000 + -0.872027572712 2.638157414276 0.000000000000 + 0.000000000000 0.000000000000 6.362454087382 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36659,7 +194155,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -36678,14 +194966,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -36698,7 +194986,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -36713,7 +195001,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -36722,12 +195010,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -36738,22 +195026,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124433 2.879906 0.000000 0.000443 0.008018 -0.000000 - 2 H 1.538060 3.585635 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.110737 1.072924 0.000000 0.000593 -0.008073 0.000000 - + 1 O -0.124434 2.879903 0.000000 0.000443 0.008018 -0.000000 + 2 H 1.538057 3.585637 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110742 1.072922 0.000000 0.000593 -0.008072 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -36803,6 +195091,2702 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 211.0 + Time prior to 1st pass: 211.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265904474 -8.56D+01 3.40D-08 4.39D-12 211.4 + d= 0,ls=0.0,diis 2 -76.4265904474 4.69D-13 8.00D-09 4.70D-12 211.8 + + + Total DFT energy = -76.426590447401 + One electron energy = -123.036166697799 + Coulomb energy = 46.736687865907 + Exchange-Corr. energy = -9.292876527242 + Nuclear repulsion energy = 9.165764911734 + + Numeric. integr. density = 10.000000013488 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01824534 y = 2.81828028 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724296673106 -0.872027572712 0.000000000000 + -0.872027572712 2.638157414276 0.000000000000 + 0.000000000000 0.000000000000 6.362454087382 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124434 2.879903 0.000000 0.000466 0.008001 -0.000000 + 2 H 1.538057 3.585637 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.110742 1.072922 0.000000 0.000588 -0.008001 -0.000000 + 4 bqO 0.110367 -2.632717 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778906 -3.264873 -1.443225 0.000000 -0.000004 0.000001 + 6 bqH -0.778906 -3.264873 1.443225 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.74 | + ---------------------------------------- + | WALL | 0.01 | 0.74 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 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0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -36815,328 +197799,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1226.9 - Time prior to 1st pass: 1226.9 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148474 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904458 -8.56D+01 3.39D-08 4.36D-12 1230.5 - d= 0,ls=0.0,diis 2 -76.4265904458 -2.70D-13 7.97D-09 4.67D-12 1234.0 - - - Total DFT energy = -76.426590445755 - One electron energy = -123.036165900860 - Coulomb energy = 46.736687498308 - Exchange-Corr. energy = -9.292876481047 - Nuclear repulsion energy = 9.165764437843 - - Numeric. integr. density = 10.000000013477 - - Total iterative time = 7.1s - - - - center of mass - -------------- - x = -0.01824487 y = 2.81828281 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.724292304299 -0.872031338484 0.000000000000 - -0.872031338484 2.638162484224 0.000000000000 - 0.000000000000 0.000000000000 6.362454788523 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124433 2.879906 0.000000 0.000466 0.008001 0.000000 - 2 H 1.538060 3.585635 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.110737 1.072924 0.000000 0.000588 -0.008001 -0.000000 - 4 bqO 0.110365 -2.632715 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778905 -3.264875 -1.443225 0.000000 -0.000004 0.000001 - 6 bqH -0.778905 -3.264875 1.443225 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 8.41 | - ---------------------------------------- - | WALL | 0.01 | 8.41 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -37155,14 +197818,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37175,7 +197838,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37190,7 +197853,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37206,46 +197869,45 @@ task dft optimize - Time after variat. SCF: 1248.6 - Time prior to 1st pass: 1248.6 - Local filesystem for scratch_dir + Time after variat. SCF: 213.6 + Time prior to 1st pass: 213.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148474 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300083 -8.56D+01 7.99D-08 1.42D-11 1249.1 - d= 0,ls=0.0,diis 2 -76.4265300083 -1.29D-12 2.33D-08 7.33D-12 1249.7 + d= 0,ls=0.0,diis 1 -76.4265300085 -8.56D+01 8.00D-08 1.42D-11 213.8 + d= 0,ls=0.0,diis 2 -76.4265300085 -1.53D-12 2.34D-08 7.33D-12 213.9 - Total DFT energy = -76.426530008302 - One electron energy = -123.077639185007 - Coulomb energy = 46.756218717594 - Exchange-Corr. energy = -9.295081603964 - Nuclear repulsion energy = 9.189972063076 + Total DFT energy = -76.426530008501 + One electron energy = -123.077638712973 + Coulomb energy = 46.756218465269 + Exchange-Corr. energy = -9.295081576270 + Nuclear repulsion energy = 9.189971815473 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01084286 y = -2.70346333 z = 0.00000000 + x = 0.01084406 y = -2.70346462 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913750057350 -1.006306312145 0.000000000000 - -1.006306312145 5.613981059323 0.000000000000 - 0.000000000000 0.000000000000 2.130946510727 + 4.913740419557 -1.006303533962 0.000000000000 + -1.006303533962 5.613990315610 0.000000000000 + 0.000000000000 0.000000000000 2.130947471615 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37294,7 +197956,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -37313,14 +198767,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37333,7 +198787,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37348,7 +198802,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37357,12 +198811,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -37373,22 +198827,48 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.110365 -2.632715 0.000000 0.000179 0.000127 0.000000 - 2 H -0.778905 -3.264875 -1.443225 -0.000089 -0.000064 -0.001226 - 3 H -0.778905 -3.264875 1.443225 -0.000089 -0.000064 0.001226 - + 1 O 0.110367 -2.632717 0.000000 0.000179 0.000127 0.000000 + 2 H -0.778906 -3.264873 -1.443225 -0.000089 -0.000064 -0.001226 + 3 H -0.778906 -3.264873 1.443225 -0.000089 -0.000064 0.001226 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37438,6 +198918,772 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -37450,7 +199696,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37469,14 +199715,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37491,7 +199737,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37506,7 +199752,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37522,46 +199768,45 @@ task dft optimize - Time after variat. SCF: 1251.3 - Time prior to 1st pass: 1251.3 - Local filesystem for scratch_dir + Time after variat. SCF: 214.4 + Time prior to 1st pass: 214.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148474 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411972 -8.56D+01 1.53D-07 7.54D-11 1254.9 - d= 0,ls=0.0,diis 2 -76.4266411972 -3.25D-12 3.58D-08 9.47D-11 1258.4 + d= 0,ls=0.0,diis 1 -76.4266411976 -8.56D+01 1.53D-07 7.56D-11 214.8 + d= 0,ls=0.0,diis 2 -76.4266411976 -3.37D-12 3.58D-08 9.49D-11 215.2 - Total DFT energy = -76.426641197238 - One electron energy = -123.079202083259 - Coulomb energy = 46.758002082615 - Exchange-Corr. energy = -9.295413259669 - Nuclear repulsion energy = 9.189972063076 + Total DFT energy = -76.426641197632 + One electron energy = -123.079201632406 + Coulomb energy = 46.758001854474 + Exchange-Corr. energy = -9.295413235173 + Nuclear repulsion energy = 9.189971815473 - Numeric. integr. density = 10.000000013790 + Numeric. integr. density = 10.000000013792 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01084286 y = -2.70346333 z = 0.00000000 + x = 0.01084406 y = -2.70346462 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.913750057350 -1.006306312145 0.000000000000 - -1.006306312145 5.613981059323 0.000000000000 - 0.000000000000 0.000000000000 2.130946510727 + 4.913740419557 -1.006303533962 0.000000000000 + -1.006303533962 5.613990315610 0.000000000000 + 0.000000000000 0.000000000000 2.130947471615 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37610,7 +199855,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -37629,14 +200666,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37651,7 +200688,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37666,7 +200703,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37675,12 +200712,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -37691,19 +200728,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124433 2.879906 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.538060 3.585635 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.110737 1.072924 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.110365 -2.632715 0.000000 0.000167 0.000124 0.000000 - 5 H -0.778905 -3.264875 -1.443225 -0.000087 -0.000082 -0.001220 - 6 H -0.778905 -3.264875 1.443225 -0.000087 -0.000082 0.001220 - + 1 bqO -0.124434 2.879903 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538057 3.585637 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110742 1.072922 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110367 -2.632717 0.000000 0.000167 0.000124 0.000000 + 5 H -0.778906 -3.264873 -1.443225 -0.000087 -0.000082 -0.001220 + 6 H -0.778906 -3.264873 1.443225 -0.000087 -0.000082 0.001220 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.55 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.55 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -37711,24 +200748,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124433 2.879906 0.000000 0.000011 -0.000023 -0.000000 - 2 H 1.538060 3.585635 0.000000 -0.000002 0.000001 0.000000 - 3 H 0.110737 1.072924 0.000000 -0.000016 0.000033 0.000000 - 4 O 0.110365 -2.632715 0.000000 0.000013 -0.000043 0.000000 - 5 H -0.778905 -3.264875 -1.443225 -0.000003 0.000016 -0.000007 - 6 H -0.778905 -3.264875 1.443225 -0.000003 0.000016 0.000007 - - + 1 O -0.124434 2.879903 0.000000 0.000011 -0.000023 0.000000 + 2 H 1.538057 3.585637 0.000000 -0.000002 0.000001 -0.000000 + 3 H 0.110742 1.072922 0.000000 -0.000016 0.000033 -0.000000 + 4 O 0.110367 -2.632717 0.000000 0.000013 -0.000043 0.000000 + 5 H -0.778906 -3.264873 -1.443225 -0.000003 0.000016 -0.000007 + 6 H -0.778906 -3.264873 1.443225 -0.000003 0.000016 0.000007 - BSSE error = 0.000115793755 + + + BSSE error = 0.000115793760 Supermolecular energy = -152.860112690393 - Corrected energy = -152.859996896638 + Corrected energy = -152.859996896633 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -152.85999690 -6.7D-10 0.00002 0.00001 0.00012 0.00022 1273.0 +@ 5 -152.85999690 -5.9D-10 0.00002 0.00001 0.00012 0.00022 216.9 ok @@ -37737,7 +200774,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -37745,29 +200782,29 @@ task dft optimize 3 Stretch 3 4 1.96094 0.00001 4 Stretch 4 5 0.95741 0.00000 5 Stretch 4 6 0.95741 0.00000 - 6 Bend 1 3 4 172.57915 0.00000 - 7 Bend 2 1 3 105.58613 0.00000 - 8 Bend 3 4 5 110.45410 -0.00001 - 9 Bend 3 4 6 110.45410 -0.00001 - 10 Bend 5 4 6 105.82199 0.00001 - 11 Torsion 1 3 4 5 58.36174 -0.00000 - 12 Torsion 1 3 4 6 -58.36174 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.57891 0.00000 + 7 Bend 2 1 3 105.58612 0.00000 + 8 Bend 3 4 5 110.45399 -0.00001 + 9 Bend 3 4 6 110.45399 -0.00001 + 10 Bend 5 4 6 105.82197 0.00001 + 11 Torsion 1 3 4 5 58.36167 -0.00000 + 12 Torsion 1 3 4 6 -58.36167 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -37817,6 +200854,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -37830,12 +201659,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -37854,14 +201683,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -37874,7 +201703,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -37889,7 +201718,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -37905,90 +201734,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1273.1 - Time prior to 1st pass: 1273.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 217.1 + Time prior to 1st pass: 217.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148474 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126661 -1.89D+02 3.02D-06 2.35D-07 1275.3 - d= 0,ls=0.0,diis 2 -152.8601126906 -2.45D-08 1.31D-06 1.19D-08 1277.4 - d= 0,ls=0.0,diis 3 -152.8601126907 -9.19D-11 4.53D-07 1.37D-08 1279.6 + d= 0,ls=0.0,diis 1 -152.8601126662 -1.89D+02 3.02D-06 2.36D-07 217.5 + d= 0,ls=0.0,diis 2 -152.8601126907 -2.45D-08 1.31D-06 1.19D-08 217.8 + d= 0,ls=0.0,diis 3 -152.8601126908 -9.40D-11 4.53D-07 1.37D-08 218.2 - Total DFT energy = -152.860112690702 - One electron energy = -282.595646393686 - Coulomb energy = 111.745542302906 - Exchange-Corr. energy = -18.599713975502 - Nuclear repulsion energy = 36.589705375580 + Total DFT energy = -152.860112690778 + One electron energy = -282.595654069685 + Coulomb energy = 111.745546050402 + Exchange-Corr. energy = -18.599714004460 + Nuclear repulsion energy = 36.589709332964 - Numeric. integr. density = 19.999999998562 + Numeric. integr. density = 19.999999998561 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00376971 y = 0.05756105 z = 0.00000000 + x = -0.00376937 y = 0.05755930 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206031091512 -0.443037633193 0.000000000000 - -0.443037633193 8.258868247995 0.000000000000 - 0.000000000000 0.000000000000 283.068111002623 - - + 283.205909194516 -0.442953289785 0.000000000000 + -0.442953289785 8.258873045830 0.000000000000 + 0.000000000000 0.000000000000 283.067995251211 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06582330 1.52406529 0.00000000 - 2 H 1.0000 0.81397419 1.89741542 0.00000000 - 3 H 1.0000 0.05851251 0.56783550 0.00000000 - + 1 O 8.0000 -0.06582364 1.52406390 0.00000000 + 2 H 1.0000 0.81397287 1.89741638 0.00000000 + 3 H 1.0000 0.05851491 0.56783456 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -37997,26 +201825,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05829153 -1.39306503 0.00000000 - 2 H 1.0000 -0.41212533 -1.72781765 -0.76372184 - 3 H 1.0000 -0.41212533 -1.72781765 0.76372184 - + 1 O 8.0000 0.05829230 -1.39306586 0.00000000 + 2 H 1.0000 -0.41212609 -1.72781655 -0.76372177 + 3 H 1.0000 -0.41212609 -1.72781655 0.76372177 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -38025,12 +201853,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38038,6 +201866,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38074,6 +201920,780 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38092,7 +202712,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38111,14 +202731,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -38131,7 +202751,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38146,7 +202766,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -38162,52 +202782,51 @@ task dft optimize - Time after variat. SCF: 1279.7 - Time prior to 1st pass: 1279.7 - Local filesystem for scratch_dir + Time after variat. SCF: 218.4 + Time prior to 1st pass: 218.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148454 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746309 -8.56D+01 1.12D-06 2.70D-08 1280.2 - d= 0,ls=0.0,diis 2 -76.4264746339 -2.97D-09 1.90D-07 3.86D-10 1280.7 - d= 0,ls=0.0,diis 3 -76.4264746339 -6.21D-11 5.42D-08 1.24D-11 1281.2 + d= 0,ls=0.0,diis 1 -76.4264746325 -8.56D+01 1.13D-06 2.71D-08 218.5 + d= 0,ls=0.0,diis 2 -76.4264746355 -2.99D-09 1.90D-07 3.88D-10 218.6 + d= 0,ls=0.0,diis 3 -76.4264746356 -6.19D-11 5.43D-08 1.25D-11 218.7 - Total DFT energy = -76.426474633943 - One electron energy = -123.034347705665 - Coulomb energy = 46.734626081961 - Exchange-Corr. energy = -9.292515742557 - Nuclear repulsion energy = 9.165762732318 + Total DFT energy = -76.426474635558 + One electron energy = -123.034348462621 + Coulomb energy = 46.734626445961 + Exchange-Corr. energy = -9.292515788295 + Nuclear repulsion energy = 9.165763169396 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01820668 y = 2.81842962 z = 0.00000000 + x = -0.01820713 y = 2.81842728 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724088715178 -0.872148196691 0.000000000000 - -0.872148196691 2.638368057858 0.000000000000 - 0.000000000000 0.000000000000 6.362456773036 - + 3.724092605430 -0.872144754444 0.000000000000 + -0.872144754444 2.638363517623 0.000000000000 + 0.000000000000 0.000000000000 6.362456123053 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38257,6 +202876,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -38269,7 +203680,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38288,14 +203699,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -38310,7 +203721,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38325,7 +203736,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -38341,52 +203752,51 @@ task dft optimize - Time after variat. SCF: 1281.2 - Time prior to 1st pass: 1281.2 - Local filesystem for scratch_dir + Time after variat. SCF: 218.9 + Time prior to 1st pass: 218.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148454 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904258 -8.56D+01 1.66D-06 3.49D-08 1284.8 - d= 0,ls=0.0,diis 2 -76.4265904293 -3.51D-09 4.35D-07 1.72D-09 1288.3 - d= 0,ls=0.0,diis 3 -76.4265904293 -7.96D-13 1.63D-07 2.14D-09 1291.8 + d= 0,ls=0.0,diis 1 -76.4265904274 -8.56D+01 1.66D-06 3.51D-08 219.3 + d= 0,ls=0.0,diis 2 -76.4265904309 -3.52D-09 4.35D-07 1.72D-09 219.7 + d= 0,ls=0.0,diis 3 -76.4265904309 -7.11D-13 1.63D-07 2.15D-09 220.1 - Total DFT energy = -76.426590429279 - One electron energy = -123.036071047481 - Coulomb energy = 46.736581464444 - Exchange-Corr. energy = -9.292863578559 - Nuclear repulsion energy = 9.165762732318 + Total DFT energy = -76.426590430902 + One electron energy = -123.036071612165 + Coulomb energy = 46.736581609545 + Exchange-Corr. energy = -9.292863597679 + Nuclear repulsion energy = 9.165763169396 - Numeric. integr. density = 10.000000013477 + Numeric. integr. density = 10.000000013488 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01820668 y = 2.81842962 z = 0.00000000 + x = -0.01820713 y = 2.81842728 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724088715178 -0.872148196691 0.000000000000 - -0.872148196691 2.638368057858 0.000000000000 - 0.000000000000 0.000000000000 6.362456773036 - + 3.724092605430 -0.872144754444 0.000000000000 + -0.872144754444 2.638363517623 0.000000000000 + 0.000000000000 0.000000000000 6.362456123053 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38436,6 +203846,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -38448,7 +204650,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38467,14 +204669,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -38487,7 +204689,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38502,7 +204704,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -38518,52 +204720,51 @@ task dft optimize - Time after variat. SCF: 1291.8 - Time prior to 1st pass: 1291.8 - Local filesystem for scratch_dir + Time after variat. SCF: 220.2 + Time prior to 1st pass: 220.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148444 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299873 -8.56D+01 4.19D-06 1.99D-07 1292.4 - d= 0,ls=0.0,diis 2 -76.4265300078 -2.05D-08 5.12D-07 3.35D-09 1292.9 - d= 0,ls=0.0,diis 3 -76.4265300083 -4.62D-10 2.46D-07 1.20D-10 1293.4 + d= 0,ls=0.0,diis 1 -76.4265299875 -8.56D+01 4.20D-06 2.00D-07 220.4 + d= 0,ls=0.0,diis 2 -76.4265300081 -2.06D-08 5.12D-07 3.35D-09 220.5 + d= 0,ls=0.0,diis 3 -76.4265300085 -4.63D-10 2.46D-07 1.20D-10 220.6 - Total DFT energy = -76.426530008287 - One electron energy = -123.077644221809 - Coulomb energy = 46.756213381973 - Exchange-Corr. energy = -9.295080913113 - Nuclear repulsion energy = 9.189981744663 + Total DFT energy = -76.426530008524 + One electron energy = -123.077643790327 + Coulomb energy = 46.756213139765 + Exchange-Corr. energy = -9.295080886544 + Nuclear repulsion energy = 9.189981528582 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01066726 y = -2.70330752 z = 0.00000000 + x = 0.01066839 y = -2.70330868 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.914727812134 -1.006640124105 0.000000000000 - -1.006640124105 5.612992447305 0.000000000000 - 0.000000000000 0.000000000000 2.130931922555 - + 4.914718870700 -1.006637584555 0.000000000000 + -1.006637584555 5.613000962630 0.000000000000 + 0.000000000000 0.000000000000 2.130932844194 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38613,6 +204814,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -38625,7 +205618,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38644,14 +205637,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -38666,7 +205659,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38681,7 +205674,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -38697,116 +205690,115 @@ task dft optimize - Time after variat. SCF: 1293.5 - Time prior to 1st pass: 1293.5 - Local filesystem for scratch_dir + Time after variat. SCF: 220.7 + Time prior to 1st pass: 220.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148444 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411583 -8.56D+01 2.84D-06 2.03D-07 1297.1 - d= 0,ls=0.0,diis 2 -76.4266411797 -2.15D-08 1.22D-06 9.20D-09 1300.5 - d= 0,ls=0.0,diis 3 -76.4266411799 -1.59D-10 4.03D-07 1.01D-08 1304.0 + d= 0,ls=0.0,diis 1 -76.4266411586 -8.56D+01 2.84D-06 2.03D-07 221.2 + d= 0,ls=0.0,diis 2 -76.4266411801 -2.15D-08 1.22D-06 9.22D-09 221.6 + d= 0,ls=0.0,diis 3 -76.4266411803 -1.61D-10 4.03D-07 1.01D-08 222.0 - Total DFT energy = -76.426641179879 - One electron energy = -123.079407842390 - Coulomb energy = 46.758225339542 - Exchange-Corr. energy = -9.295440421693 - Nuclear repulsion energy = 9.189981744663 + Total DFT energy = -76.426641180298 + One electron energy = -123.079407560216 + Coulomb energy = 46.758225267451 + Exchange-Corr. energy = -9.295440416114 + Nuclear repulsion energy = 9.189981528582 - Numeric. integr. density = 10.000000013805 + Numeric. integr. density = 10.000000013807 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.01066726 y = -2.70330752 z = 0.00000000 + x = 0.01066839 y = -2.70330868 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.914727812134 -1.006640124105 0.000000000000 - -1.006640124105 5.612992447305 0.000000000000 - 0.000000000000 0.000000000000 2.130931922555 + 4.914718870700 -1.006637584555 0.000000000000 + -1.006637584555 5.613000962630 0.000000000000 + 0.000000000000 0.000000000000 2.130932844194 - BSSE error = 0.000115795336 - Supermolecular energy = -152.860112690702 - Corrected energy = -152.859996895367 + BSSE error = 0.000115795344 + Supermolecular energy = -152.860112690778 + Corrected energy = -152.859996895434 Line search: step= 1.00 grad=-1.6D-08 hess= 1.7D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 6 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06582330 1.52406529 0.00000000 - 2 H 1.0000 0.81397419 1.89741542 0.00000000 - 3 H 1.0000 0.05851251 0.56783550 0.00000000 - 4 O 8.0000 0.05829153 -1.39306503 0.00000000 - 5 H 1.0000 -0.41212533 -1.72781765 -0.76372184 - 6 H 1.0000 -0.41212533 -1.72781765 0.76372184 - + 1 O 8.0000 -0.06582364 1.52406390 0.00000000 + 2 H 1.0000 0.81397287 1.89741638 0.00000000 + 3 H 1.0000 0.05851491 0.56783456 0.00000000 + 4 O 8.0000 0.05829230 -1.39306586 0.00000000 + 5 H 1.0000 -0.41212609 -1.72781655 -0.76372177 + 6 H 1.0000 -0.41212609 -1.72781655 0.76372177 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897053756 + + Effective nuclear repulsion energy (a.u.) 36.5897093330 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0227110312 0.1088816495 0.0000000000 - + -0.0227052486 0.1088522176 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -38814,12 +205806,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -38847,7 +205851,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -38856,6 +205860,786 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -38869,12 +206653,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -38893,14 +206677,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -38913,7 +206697,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -38928,7 +206712,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -38944,70 +206728,82 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1304.1 - Time prior to 1st pass: 1304.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 222.3 + Time prior to 1st pass: 222.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148444 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126918 -1.89D+02 1.54D-07 1.01D-10 1306.3 - d= 0,ls=0.0,diis 2 -152.8601126918 -1.71D-11 3.68D-08 1.32D-10 1308.4 + d= 0,ls=0.0,diis 1 -152.8601126919 -1.89D+02 1.54D-07 1.01D-10 222.6 + d= 0,ls=0.0,diis 2 -152.8601126919 -7.13D-12 3.68D-08 1.33D-10 223.0 - Total DFT energy = -152.860112691823 - One electron energy = -282.595513481604 - Coulomb energy = 111.745391988229 - Exchange-Corr. energy = -18.599696574027 - Nuclear repulsion energy = 36.589705375580 + Total DFT energy = -152.860112691901 + One electron energy = -282.595521153308 + Coulomb energy = 111.745395731907 + Exchange-Corr. energy = -18.599696603464 + Nuclear repulsion energy = 36.589709332964 - Numeric. integr. density = 19.999999998562 + Numeric. integr. density = 19.999999998561 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00376971 y = 0.05756105 z = 0.00000000 + x = -0.00376937 y = 0.05755930 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206031091512 -0.443037633193 0.000000000000 - -0.443037633193 8.258868247995 0.000000000000 - 0.000000000000 0.000000000000 283.068111002623 + 283.205909194516 -0.442953289785 0.000000000000 + -0.442953289785 8.258873045830 0.000000000000 + 0.000000000000 0.000000000000 283.067995251211 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39056,7 +206852,786 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -39075,14 +207650,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39095,7 +207670,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39110,7 +207685,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39119,12 +207694,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -39136,39 +207711,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124388 2.880066 0.000000 0.000033 -0.000028 0.000000 - 2 H 1.538188 3.585595 0.000000 -0.000008 0.000016 0.000000 - 3 H 0.110573 1.073054 0.000000 -0.000021 0.000123 0.000000 - 4 O 0.110155 -2.632511 0.000000 -0.000004 -0.000096 0.000000 - 5 H -0.778804 -3.265102 -1.443225 0.000000 -0.000007 0.000001 - 6 H -0.778804 -3.265102 1.443225 0.000000 -0.000007 -0.000001 - + 1 O -0.124389 2.880063 0.000000 0.000033 -0.000028 0.000000 + 2 H 1.538186 3.585597 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110577 1.073052 0.000000 -0.000021 0.000123 0.000000 + 4 O 0.110156 -2.632513 0.000000 -0.000004 -0.000096 0.000000 + 5 H -0.778805 -3.265100 -1.443225 0.000000 -0.000007 0.000001 + 6 H -0.778805 -3.265100 1.443225 0.000000 -0.000007 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06582330 1.52406529 0.00000000 - 2 H 1.0000 0.81397419 1.89741542 0.00000000 - 3 H 1.0000 0.05851251 0.56783550 0.00000000 - + 1 O 8.0000 -0.06582364 1.52406390 0.00000000 + 2 H 1.0000 0.81397287 1.89741638 0.00000000 + 3 H 1.0000 0.05851491 0.56783456 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -39177,26 +207752,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05829153 -1.39306503 0.00000000 - 2 H 1.0000 -0.41212533 -1.72781765 -0.76372184 - 3 H 1.0000 -0.41212533 -1.72781765 0.76372184 - + 1 O 8.0000 0.05829230 -1.39306586 0.00000000 + 2 H 1.0000 -0.41212609 -1.72781655 -0.76372177 + 3 H 1.0000 -0.41212609 -1.72781655 0.76372177 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -39205,12 +207780,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39261,6 +207836,2695 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 224.7 + Time prior to 1st pass: 224.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264746356 -8.56D+01 1.09D-08 1.47D-12 224.8 + d= 0,ls=0.0,diis 2 -76.4264746356 -3.84D-13 4.96D-09 6.91D-13 224.9 + + + Total DFT energy = -76.426474635560 + One electron energy = -123.034348057280 + Coulomb energy = 46.734625983040 + Exchange-Corr. energy = -9.292515730716 + Nuclear repulsion energy = 9.165763169396 + + Numeric. integr. density = 10.000000012052 + + Total iterative time = 0.2s + + + + center of mass + -------------- + x = -0.01820713 y = 2.81842728 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.724092605430 -0.872144754444 0.000000000000 + -0.872144754444 2.638363517623 0.000000000000 + 0.000000000000 0.000000000000 6.362456123053 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124389 2.880063 0.000000 0.000444 0.008020 -0.000000 + 2 H 1.538186 3.585597 0.000000 -0.001037 0.000054 -0.000000 + 3 H 0.110577 1.073052 0.000000 0.000593 -0.008074 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -39272,12 +210536,12 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -39286,19 +210550,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39306,12 +210570,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39326,7 +210592,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39342,46 +210608,45 @@ task dft optimize - Time after variat. SCF: 1317.7 - Time prior to 1st pass: 1317.7 - Local filesystem for scratch_dir + Time after variat. SCF: 225.4 + Time prior to 1st pass: 225.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148444 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746339 -8.56D+01 1.09D-08 1.47D-12 1318.2 - d= 0,ls=0.0,diis 2 -76.4264746339 5.68D-14 4.97D-09 6.99D-13 1318.7 + d= 0,ls=0.0,diis 1 -76.4265904311 -8.56D+01 3.79D-08 5.40D-12 225.9 + d= 0,ls=0.0,diis 2 -76.4265904311 -3.55D-13 8.83D-09 5.67D-12 226.3 - Total DFT energy = -76.426474633944 - One electron energy = -123.034347298090 - Coulomb energy = 46.734625616503 - Exchange-Corr. energy = -9.292515684676 - Nuclear repulsion energy = 9.165762732318 + Total DFT energy = -76.426590431077 + One electron energy = -123.036162767746 + Coulomb energy = 46.736685432799 + Exchange-Corr. energy = -9.292876265526 + Nuclear repulsion energy = 9.165763169396 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000013488 - Total iterative time = 1.0s + Total iterative time = 0.9s center of mass -------------- - x = -0.01820668 y = 2.81842962 z = 0.00000000 + x = -0.01820713 y = 2.81842728 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.724088715178 -0.872148196691 0.000000000000 - -0.872148196691 2.638368057858 0.000000000000 - 0.000000000000 0.000000000000 6.362456773036 + 3.724092605430 -0.872144754444 0.000000000000 + -0.872144754444 2.638363517623 0.000000000000 + 0.000000000000 0.000000000000 6.362456123053 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39430,12 +210695,804 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. - No. of atoms : 3 + No. of atoms : 6 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 @@ -39444,19 +211501,19 @@ task dft optimize Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 50 This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 + AO basis - number of functions: 184 + number of shells: 64 Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39464,12 +211521,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 Grid pruning is: on - Number of quadrature shells: 300 + Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39484,7 +211543,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39493,12 +211552,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -39509,22 +211568,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124388 2.880066 0.000000 0.000444 0.008020 0.000000 - 2 H 1.538188 3.585595 0.000000 -0.001037 0.000054 -0.000000 - 3 H 0.110573 1.073054 0.000000 0.000593 -0.008074 -0.000000 - + 1 O -0.124389 2.880063 0.000000 0.000468 0.008002 -0.000000 + 2 H 1.538186 3.585597 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.110577 1.073052 0.000000 0.000588 -0.008003 -0.000000 + 4 bqO 0.110156 -2.632513 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778805 -3.265100 -1.443225 0.000000 -0.000004 0.000001 + 6 bqH -0.778805 -3.265100 1.443225 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -39574,6 +211636,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -39586,328 +212440,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1320.4 - Time prior to 1st pass: 1320.4 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148444 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904295 -8.56D+01 3.78D-08 5.37D-12 1324.0 - d= 0,ls=0.0,diis 2 -76.4265904295 7.11D-14 8.81D-09 5.63D-12 1327.5 - - - Total DFT energy = -76.426590429452 - One electron energy = -123.036162035750 - Coulomb energy = 46.736685097171 - Exchange-Corr. energy = -9.292876223192 - Nuclear repulsion energy = 9.165762732318 - - Numeric. integr. density = 10.000000013478 - - Total iterative time = 7.1s - - - - center of mass - -------------- - x = -0.01820668 y = 2.81842962 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 3.724088715178 -0.872148196691 0.000000000000 - -0.872148196691 2.638368057858 0.000000000000 - 0.000000000000 0.000000000000 6.362456773036 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124388 2.880066 0.000000 0.000468 0.008002 0.000000 - 2 H 1.538188 3.585595 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.110573 1.073054 0.000000 0.000588 -0.008003 -0.000000 - 4 bqO 0.110155 -2.632511 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778804 -3.265102 -1.443225 0.000000 -0.000004 0.000001 - 6 bqH -0.778804 -3.265102 1.443225 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 8.42 | - ---------------------------------------- - | WALL | 0.01 | 8.42 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -39926,14 +212459,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -39946,7 +212479,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -39961,7 +212494,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -39977,46 +212510,45 @@ task dft optimize - Time after variat. SCF: 1342.2 - Time prior to 1st pass: 1342.2 - Local filesystem for scratch_dir + Time after variat. SCF: 228.1 + Time prior to 1st pass: 228.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148444 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300083 -8.56D+01 8.83D-08 2.26D-11 1342.8 - d= 0,ls=0.0,diis 2 -76.4265300083 -1.61D-12 2.67D-08 1.95D-11 1343.3 + d= 0,ls=0.0,diis 1 -76.4265300085 -8.56D+01 8.84D-08 2.27D-11 228.3 + d= 0,ls=0.0,diis 2 -76.4265300085 -1.42D-12 2.68D-08 1.96D-11 228.4 - Total DFT energy = -76.426530008307 - One electron energy = -123.077642207603 - Coulomb energy = 46.756211088745 - Exchange-Corr. energy = -9.295080634111 - Nuclear repulsion energy = 9.189981744663 + Total DFT energy = -76.426530008547 + One electron energy = -123.077641772391 + Coulomb energy = 46.756210842290 + Exchange-Corr. energy = -9.295080607028 + Nuclear repulsion energy = 9.189981528582 - Numeric. integr. density = 10.000000012905 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01066726 y = -2.70330752 z = 0.00000000 + x = 0.01066839 y = -2.70330868 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.914727812134 -1.006640124105 0.000000000000 - -1.006640124105 5.612992447305 0.000000000000 - 0.000000000000 0.000000000000 2.130931922555 + 4.914718870700 -1.006637584555 0.000000000000 + -1.006637584555 5.613000962630 0.000000000000 + 0.000000000000 0.000000000000 2.130932844194 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40065,7 +212597,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -40084,14 +213408,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40104,7 +213428,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40119,7 +213443,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40128,12 +213452,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -40144,22 +213468,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.110155 -2.632511 0.000000 0.000177 0.000126 0.000000 - 2 H -0.778804 -3.265102 -1.443225 -0.000089 -0.000063 -0.001226 - 3 H -0.778804 -3.265102 1.443225 -0.000089 -0.000063 0.001226 - + 1 O 0.110156 -2.632513 0.000000 0.000177 0.000126 0.000000 + 2 H -0.778805 -3.265100 -1.443225 -0.000089 -0.000063 -0.001226 + 3 H -0.778805 -3.265100 1.443225 -0.000089 -0.000063 0.001226 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40209,6 +213533,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -40221,7 +214337,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -40240,14 +214356,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40262,7 +214378,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40277,7 +214393,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40293,46 +214409,45 @@ task dft optimize - Time after variat. SCF: 1344.9 - Time prior to 1st pass: 1344.9 - Local filesystem for scratch_dir + Time after variat. SCF: 228.9 + Time prior to 1st pass: 228.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148444 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411807 -8.56D+01 1.63D-07 8.61D-11 1348.5 - d= 0,ls=0.0,diis 2 -76.4266411807 -5.26D-12 3.83D-08 1.09D-10 1352.0 + d= 0,ls=0.0,diis 1 -76.4266411811 -8.56D+01 1.63D-07 8.62D-11 229.3 + d= 0,ls=0.0,diis 2 -76.4266411811 -4.01D-12 3.83D-08 1.09D-10 229.7 - Total DFT energy = -76.426641180708 - One electron energy = -123.079220613082 - Coulomb energy = 46.758012101910 - Exchange-Corr. energy = -9.295414414198 - Nuclear repulsion energy = 9.189981744663 + Total DFT energy = -76.426641181126 + One electron energy = -123.079220221731 + Coulomb energy = 46.758011905465 + Exchange-Corr. energy = -9.295414393441 + Nuclear repulsion energy = 9.189981528582 - Numeric. integr. density = 10.000000013805 + Numeric. integr. density = 10.000000013807 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01066726 y = -2.70330752 z = 0.00000000 + x = 0.01066839 y = -2.70330868 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.914727812134 -1.006640124105 0.000000000000 - -1.006640124105 5.612992447305 0.000000000000 - 0.000000000000 0.000000000000 2.130931922555 + 4.914718870700 -1.006637584555 0.000000000000 + -1.006637584555 5.613000962630 0.000000000000 + 0.000000000000 0.000000000000 2.130932844194 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40381,7 +214496,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -40400,14 +215307,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40422,7 +215329,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40437,7 +215344,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40446,12 +215353,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -40462,19 +215369,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124388 2.880066 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.538188 3.585595 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.110573 1.073054 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.110155 -2.632511 0.000000 0.000166 0.000124 0.000000 - 5 H -0.778804 -3.265102 -1.443225 -0.000086 -0.000082 -0.001219 - 6 H -0.778804 -3.265102 1.443225 -0.000086 -0.000082 0.001219 - + 1 bqO -0.124389 2.880063 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538186 3.585597 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110577 1.073052 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.110156 -2.632513 0.000000 0.000166 0.000124 0.000000 + 5 H -0.778805 -3.265100 -1.443225 -0.000086 -0.000082 -0.001219 + 6 H -0.778805 -3.265100 1.443225 -0.000086 -0.000082 0.001219 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.58 | + | CPU | 0.01 | 0.75 | ---------------------------------------- - | WALL | 0.01 | 8.58 | + | WALL | 0.01 | 0.75 | ---------------------------------------- @@ -40482,24 +215389,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124388 2.880066 0.000000 0.000011 -0.000022 -0.000000 - 2 H 1.538188 3.585595 0.000000 -0.000003 0.000000 0.000000 - 3 H 0.110573 1.073054 0.000000 -0.000015 0.000031 0.000000 - 4 O 0.110155 -2.632511 0.000000 0.000012 -0.000040 0.000000 - 5 H -0.778804 -3.265102 -1.443225 -0.000003 0.000016 -0.000006 - 6 H -0.778804 -3.265102 1.443225 -0.000003 0.000016 0.000006 - - + 1 O -0.124389 2.880063 0.000000 0.000011 -0.000022 0.000000 + 2 H 1.538186 3.585597 0.000000 -0.000003 0.000000 -0.000000 + 3 H 0.110577 1.073052 0.000000 -0.000015 0.000031 -0.000000 + 4 O 0.110156 -2.632513 0.000000 0.000012 -0.000040 0.000000 + 5 H -0.778805 -3.265100 -1.443225 -0.000003 0.000016 -0.000006 + 6 H -0.778805 -3.265100 1.443225 -0.000003 0.000016 0.000006 - BSSE error = 0.000115795508 - Supermolecular energy = -152.860112691823 - Corrected energy = -152.859996896315 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115795517 + Supermolecular energy = -152.860112691901 + Corrected energy = -152.859996896384 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -152.85999690 3.2D-10 0.00002 0.00001 0.00013 0.00023 1366.8 +@ 6 -152.85999690 2.5D-10 0.00002 0.00001 0.00013 0.00023 231.4 ok @@ -40508,7 +215415,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -40516,29 +215423,29 @@ task dft optimize 3 Stretch 3 4 1.96090 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.58510 0.00000 - 7 Bend 2 1 3 105.58594 0.00000 - 8 Bend 3 4 5 110.46906 -0.00001 - 9 Bend 3 4 6 110.46906 -0.00001 - 10 Bend 5 4 6 105.82219 0.00001 - 11 Torsion 1 3 4 5 58.37093 -0.00000 - 12 Torsion 1 3 4 6 -58.37093 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.58489 0.00000 + 7 Bend 2 1 3 105.58593 0.00000 + 8 Bend 3 4 5 110.46896 -0.00001 + 9 Bend 3 4 6 110.46896 -0.00001 + 10 Bend 5 4 6 105.82217 0.00001 + 11 Torsion 1 3 4 5 58.37086 -0.00000 + 12 Torsion 1 3 4 6 -58.37086 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40588,6 +215495,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -40601,12 +216300,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -40625,14 +216324,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40645,7 +216344,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40660,7 +216359,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40676,90 +216375,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1366.8 - Time prior to 1st pass: 1366.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 231.6 + Time prior to 1st pass: 231.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148444 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126692 -1.89D+02 2.86D-06 2.12D-07 1369.0 - d= 0,ls=0.0,diis 2 -152.8601126913 -2.21D-08 1.25D-06 1.07D-08 1371.2 - d= 0,ls=0.0,diis 3 -152.8601126914 -8.32D-11 4.30D-07 1.24D-08 1373.3 + d= 0,ls=0.0,diis 1 -152.8601126693 -1.89D+02 2.87D-06 2.12D-07 232.0 + d= 0,ls=0.0,diis 2 -152.8601126914 -2.21D-08 1.25D-06 1.07D-08 232.4 + d= 0,ls=0.0,diis 3 -152.8601126915 -8.37D-11 4.31D-07 1.24D-08 232.7 - Total DFT energy = -152.860112691430 - One electron energy = -282.595697913387 - Coulomb energy = 111.745586868277 - Exchange-Corr. energy = -18.599713503046 - Nuclear repulsion energy = 36.589711856726 + Total DFT energy = -152.860112691474 + One electron energy = -282.595705183595 + Coulomb energy = 111.745590421357 + Exchange-Corr. energy = -18.599713530632 + Nuclear repulsion energy = 36.589715601396 - Numeric. integr. density = 19.999999998570 + Numeric. integr. density = 19.999999998569 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00383462 y = 0.05770456 z = 0.00000000 + x = -0.00383429 y = 0.05770296 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205900505386 -0.453456640211 0.000000000000 - -0.453456640211 8.258041458418 0.000000000000 - 0.000000000000 0.000000000000 283.067136300017 - - + 283.205785105539 -0.453377015609 0.000000000000 + -0.453377015609 8.258046024073 0.000000000000 + 0.000000000000 0.000000000000 283.067026746198 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06580096 1.52414540 0.00000000 - 2 H 1.0000 0.81403991 1.89739486 0.00000000 - 3 H 1.0000 0.05842778 0.56790045 0.00000000 - + 1 O 8.0000 -0.06580127 1.52414412 0.00000000 + 2 H 1.0000 0.81403871 1.89739570 0.00000000 + 3 H 1.0000 0.05842995 0.56789958 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -40768,26 +216466,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05818663 -1.39296261 0.00000000 - 2 H 1.0000 -0.41207455 -1.72793111 -0.76372262 - 3 H 1.0000 -0.41207455 -1.72793111 0.76372262 - + 1 O 8.0000 0.05818736 -1.39296336 0.00000000 + 2 H 1.0000 -0.41207524 -1.72793008 -0.76372257 + 3 H 1.0000 -0.41207524 -1.72793008 0.76372257 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -40796,12 +216494,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -40851,6 +216549,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -40863,7 +217353,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -40882,14 +217372,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -40902,7 +217392,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -40917,7 +217407,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -40933,52 +217423,51 @@ task dft optimize - Time after variat. SCF: 1373.4 - Time prior to 1st pass: 1373.4 - Local filesystem for scratch_dir + Time after variat. SCF: 232.9 + Time prior to 1st pass: 232.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148424 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746155 -8.56D+01 1.08D-06 2.50D-08 1373.9 - d= 0,ls=0.0,diis 2 -76.4264746182 -2.75D-09 1.82D-07 3.53D-10 1374.4 - d= 0,ls=0.0,diis 3 -76.4264746183 -5.68D-11 5.17D-08 1.25D-11 1374.9 + d= 0,ls=0.0,diis 1 -76.4264746170 -8.56D+01 1.08D-06 2.51D-08 233.0 + d= 0,ls=0.0,diis 2 -76.4264746197 -2.76D-09 1.82D-07 3.54D-10 233.1 + d= 0,ls=0.0,diis 3 -76.4264746198 -5.73D-11 5.18D-08 1.25D-11 233.2 - Total DFT energy = -76.426474618259 - One electron energy = -123.034336714138 - Coulomb energy = 46.734623245238 - Exchange-Corr. energy = -9.292515429422 - Nuclear repulsion energy = 9.165754280064 + Total DFT energy = -76.426474619791 + One electron energy = -123.034337432311 + Coulomb energy = 46.734623589938 + Exchange-Corr. energy = -9.292515472837 + Nuclear repulsion energy = 9.165754695419 - Numeric. integr. density = 10.000000012046 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01817120 y = 2.81856876 z = 0.00000000 + x = -0.01817162 y = 2.81856660 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723895375678 -0.872265366058 0.000000000000 - -0.872265366058 2.638572736787 0.000000000000 - 0.000000000000 0.000000000000 6.362468112465 - + 3.723898842846 -0.872262202620 0.000000000000 + -0.872262202620 2.638568650356 0.000000000000 + 0.000000000000 0.000000000000 6.362467493202 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41028,6 +217517,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -41040,7 +218321,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -41059,14 +218340,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41081,7 +218362,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41096,7 +218377,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41112,52 +218393,51 @@ task dft optimize - Time after variat. SCF: 1374.9 - Time prior to 1st pass: 1374.9 - Local filesystem for scratch_dir + Time after variat. SCF: 233.4 + Time prior to 1st pass: 233.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148424 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904121 -8.56D+01 1.57D-06 3.23D-08 1378.6 - d= 0,ls=0.0,diis 2 -76.4265904154 -3.24D-09 4.09D-07 1.52D-09 1382.0 - d= 0,ls=0.0,diis 3 -76.4265904154 -2.60D-12 1.53D-07 1.90D-09 1385.5 + d= 0,ls=0.0,diis 1 -76.4265904137 -8.56D+01 1.58D-06 3.24D-08 233.8 + d= 0,ls=0.0,diis 2 -76.4265904169 -3.26D-09 4.10D-07 1.52D-09 234.2 + d= 0,ls=0.0,diis 3 -76.4265904169 -2.56D-12 1.54D-07 1.90D-09 234.6 - Total DFT energy = -76.426590415370 - One electron energy = -123.036061521502 - Coulomb energy = 46.736580299081 - Exchange-Corr. energy = -9.292863473013 - Nuclear repulsion energy = 9.165754280064 + Total DFT energy = -76.426590416915 + One electron energy = -123.036062065761 + Coulomb energy = 46.736580445777 + Exchange-Corr. energy = -9.292863492350 + Nuclear repulsion energy = 9.165754695419 - Numeric. integr. density = 10.000000013478 + Numeric. integr. density = 10.000000013489 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01817120 y = 2.81856876 z = 0.00000000 + x = -0.01817162 y = 2.81856660 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723895375678 -0.872265366058 0.000000000000 - -0.872265366058 2.638572736787 0.000000000000 - 0.000000000000 0.000000000000 6.362468112465 - + 3.723898842846 -0.872262202620 0.000000000000 + -0.872262202620 2.638568650356 0.000000000000 + 0.000000000000 0.000000000000 6.362467493202 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41207,6 +218487,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -41219,7 +219291,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -41238,14 +219310,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41258,7 +219330,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41273,7 +219345,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41289,52 +219361,51 @@ task dft optimize - Time after variat. SCF: 1385.6 - Time prior to 1st pass: 1385.6 - Local filesystem for scratch_dir + Time after variat. SCF: 234.7 + Time prior to 1st pass: 234.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148403 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299865 -8.56D+01 3.97D-06 1.78D-07 1386.1 - d= 0,ls=0.0,diis 2 -76.4265300049 -1.84D-08 4.84D-07 2.99D-09 1386.6 - d= 0,ls=0.0,diis 3 -76.4265300053 -4.14D-10 2.33D-07 9.89D-11 1387.1 + d= 0,ls=0.0,diis 1 -76.4265299867 -8.56D+01 3.97D-06 1.79D-07 234.8 + d= 0,ls=0.0,diis 2 -76.4265300051 -1.84D-08 4.84D-07 3.00D-09 235.0 + d= 0,ls=0.0,diis 3 -76.4265300055 -4.15D-10 2.33D-07 9.90D-11 235.1 - Total DFT energy = -76.426530005328 - One electron energy = -123.077659213364 - Coulomb energy = 46.756227230903 - Exchange-Corr. energy = -9.295082561335 - Nuclear repulsion energy = 9.189984538468 + Total DFT energy = -76.426530005507 + One electron energy = -123.077658792832 + Coulomb energy = 46.756227005231 + Exchange-Corr. energy = -9.295082536689 + Nuclear repulsion energy = 9.189984318784 - Numeric. integr. density = 10.000000012942 + Numeric. integr. density = 10.000000012953 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01050197 y = -2.70315964 z = 0.00000000 + x = 0.01050304 y = -2.70316068 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.915660688097 -1.006955965543 0.000000000000 - -1.006955965543 5.612065028512 0.000000000000 - 0.000000000000 0.000000000000 2.130920052822 - + 4.915652423314 -1.006953647579 0.000000000000 + -1.006953647579 5.612072907576 0.000000000000 + 0.000000000000 0.000000000000 2.130920947475 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41342,6 +219413,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41381,6 +219470,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -41396,7 +220259,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -41415,14 +220278,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41437,7 +220300,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41452,7 +220315,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41468,116 +220331,115 @@ task dft optimize - Time after variat. SCF: 1387.2 - Time prior to 1st pass: 1387.2 - Local filesystem for scratch_dir + Time after variat. SCF: 235.2 + Time prior to 1st pass: 235.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148403 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411420 -8.56D+01 2.68D-06 1.81D-07 1390.8 - d= 0,ls=0.0,diis 2 -76.4266411612 -1.92D-08 1.16D-06 8.33D-09 1394.3 - d= 0,ls=0.0,diis 3 -76.4266411613 -1.40D-10 3.83D-07 9.18D-09 1397.8 + d= 0,ls=0.0,diis 1 -76.4266411423 -8.56D+01 2.69D-06 1.82D-07 235.6 + d= 0,ls=0.0,diis 2 -76.4266411616 -1.93D-08 1.16D-06 8.35D-09 236.0 + d= 0,ls=0.0,diis 3 -76.4266411617 -1.41D-10 3.84D-07 9.19D-09 236.5 - Total DFT energy = -76.426641161346 - One electron energy = -123.079403011179 - Coulomb energy = 46.758216607330 - Exchange-Corr. energy = -9.295439295964 - Nuclear repulsion energy = 9.189984538468 + Total DFT energy = -76.426641161693 + One electron energy = -123.079402721221 + Coulomb energy = 46.758216530434 + Exchange-Corr. energy = -9.295439289689 + Nuclear repulsion energy = 9.189984318784 - Numeric. integr. density = 10.000000013806 + Numeric. integr. density = 10.000000013807 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.01050197 y = -2.70315964 z = 0.00000000 + x = 0.01050304 y = -2.70316068 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.915660688097 -1.006955965543 0.000000000000 - -1.006955965543 5.612065028512 0.000000000000 - 0.000000000000 0.000000000000 2.130920052822 + 4.915652423314 -1.006953647579 0.000000000000 + -1.006953647579 5.612072907576 0.000000000000 + 0.000000000000 0.000000000000 2.130920947475 - BSSE error = 0.000115797111 - Supermolecular energy = -152.860112691430 - Corrected energy = -152.859996894319 + BSSE error = 0.000115797124 + Supermolecular energy = -152.860112691474 + Corrected energy = -152.859996894350 Line search: step= 1.00 grad=-1.4D-08 hess= 1.6D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 7 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06580096 1.52414540 0.00000000 - 2 H 1.0000 0.81403991 1.89739486 0.00000000 - 3 H 1.0000 0.05842778 0.56790045 0.00000000 - 4 O 8.0000 0.05818663 -1.39296261 0.00000000 - 5 H 1.0000 -0.41207455 -1.72793111 -0.76372262 - 6 H 1.0000 -0.41207455 -1.72793111 0.76372262 - + 1 O 8.0000 -0.06580127 1.52414412 0.00000000 + 2 H 1.0000 0.81403871 1.89739570 0.00000000 + 3 H 1.0000 0.05842995 0.56789958 0.00000000 + 4 O 8.0000 0.05818736 -1.39296336 0.00000000 + 5 H 1.0000 -0.41207524 -1.72793008 -0.76372257 + 6 H 1.0000 -0.41207524 -1.72793008 0.76372257 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897118567 + + Effective nuclear repulsion energy (a.u.) 36.5897156014 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0238029896 0.1112961518 0.0000000000 - + -0.0237975042 0.1112692597 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41588,13 +220450,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -41612,7 +220468,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -41621,6 +220477,804 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -41640,12 +221294,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -41664,14 +221318,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41684,7 +221338,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41699,7 +221353,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41715,70 +221369,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1397.9 - Time prior to 1st pass: 1397.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 236.7 + Time prior to 1st pass: 236.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148403 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126924 -1.89D+02 1.46D-07 9.01D-11 1400.1 - d= 0,ls=0.0,diis 2 -152.8601126924 -1.86D-11 3.48D-08 1.18D-10 1402.2 + d= 0,ls=0.0,diis 1 -152.8601126925 -1.89D+02 1.46D-07 9.03D-11 237.1 + d= 0,ls=0.0,diis 2 -152.8601126925 8.01D-12 3.48D-08 1.19D-10 237.4 - Total DFT energy = -152.860112692441 - One electron energy = -282.595569485858 - Coulomb energy = 111.745441603481 - Exchange-Corr. energy = -18.599696666790 - Nuclear repulsion energy = 36.589711856726 + Total DFT energy = -152.860112692487 + One electron energy = -282.595576743306 + Coulomb energy = 111.745445143061 + Exchange-Corr. energy = -18.599696693637 + Nuclear repulsion energy = 36.589715601396 - Numeric. integr. density = 19.999999998570 + Numeric. integr. density = 19.999999998569 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00383462 y = 0.05770456 z = 0.00000000 + x = -0.00383429 y = 0.05770296 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205900505386 -0.453456640211 0.000000000000 - -0.453456640211 8.258041458418 0.000000000000 - 0.000000000000 0.000000000000 283.067136300017 + 283.205785105539 -0.453377015609 0.000000000000 + -0.453377015609 8.258046024073 0.000000000000 + 0.000000000000 0.000000000000 283.067026746198 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -41827,7 +221480,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -41846,14 +222291,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -41866,7 +222311,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -41881,7 +222326,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -41890,12 +222335,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -41907,39 +222352,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124346 2.880217 0.000000 0.000032 -0.000027 0.000000 - 2 H 1.538312 3.585556 0.000000 -0.000007 0.000016 0.000000 - 3 H 0.110412 1.073176 0.000000 -0.000020 0.000122 0.000000 - 4 O 0.109957 -2.632318 0.000000 -0.000005 -0.000094 0.000000 - 5 H -0.778708 -3.265316 -1.443226 0.000000 -0.000008 0.000002 - 6 H -0.778708 -3.265316 1.443226 0.000000 -0.000008 -0.000002 - + 1 O -0.124346 2.880215 0.000000 0.000032 -0.000028 0.000000 + 2 H 1.538310 3.585558 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110417 1.073175 0.000000 -0.000020 0.000122 0.000000 + 4 O 0.109958 -2.632319 0.000000 -0.000005 -0.000094 0.000000 + 5 H -0.778709 -3.265314 -1.443226 0.000000 -0.000008 0.000002 + 6 H -0.778709 -3.265314 1.443226 0.000000 -0.000008 -0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.04 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.04 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06580096 1.52414540 0.00000000 - 2 H 1.0000 0.81403991 1.89739486 0.00000000 - 3 H 1.0000 0.05842778 0.56790045 0.00000000 - + 1 O 8.0000 -0.06580127 1.52414412 0.00000000 + 2 H 1.0000 0.81403871 1.89739570 0.00000000 + 3 H 1.0000 0.05842995 0.56789958 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -41948,26 +222393,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05818663 -1.39296261 0.00000000 - 2 H 1.0000 -0.41207455 -1.72793111 -0.76372262 - 3 H 1.0000 -0.41207455 -1.72793111 0.76372262 - + 1 O 8.0000 0.05818736 -1.39296336 0.00000000 + 2 H 1.0000 -0.41207524 -1.72793008 -0.76372257 + 3 H 1.0000 -0.41207524 -1.72793008 0.76372257 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -41976,12 +222421,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42031,6 +222476,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -42043,7 +223280,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42062,14 +223299,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42082,7 +223319,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42097,7 +223334,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42113,46 +223350,45 @@ task dft optimize - Time after variat. SCF: 1411.5 - Time prior to 1st pass: 1411.5 - Local filesystem for scratch_dir + Time after variat. SCF: 239.1 + Time prior to 1st pass: 239.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148403 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746183 -8.56D+01 1.58D-08 3.01D-12 1412.0 - d= 0,ls=0.0,diis 2 -76.4264746183 0.00D+00 8.38D-09 3.50D-12 1412.5 + d= 0,ls=0.0,diis 1 -76.4264746198 -8.56D+01 1.58D-08 3.03D-12 239.2 + d= 0,ls=0.0,diis 2 -76.4264746198 3.27D-13 8.41D-09 3.52D-12 239.4 - Total DFT energy = -76.426474618260 - One electron energy = -123.034337473481 - Coulomb energy = 46.734624107770 - Exchange-Corr. energy = -9.292515532613 - Nuclear repulsion energy = 9.165754280064 + Total DFT energy = -76.426474619792 + One electron energy = -123.034338193629 + Coulomb energy = 46.734624454714 + Exchange-Corr. energy = -9.292515576296 + Nuclear repulsion energy = 9.165754695419 - Numeric. integr. density = 10.000000012048 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01817120 y = 2.81856876 z = 0.00000000 + x = -0.01817162 y = 2.81856660 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723895375678 -0.872265366058 0.000000000000 - -0.872265366058 2.638572736787 0.000000000000 - 0.000000000000 0.000000000000 6.362468112465 + 3.723898842846 -0.872262202620 0.000000000000 + -0.872262202620 2.638568650356 0.000000000000 + 0.000000000000 0.000000000000 6.362467493202 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42201,7 +223437,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -42220,14 +224248,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42240,7 +224268,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42255,7 +224283,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42264,12 +224292,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -42280,22 +224308,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124346 2.880217 0.000000 0.000444 0.008021 0.000000 - 2 H 1.538312 3.585556 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.110412 1.073176 0.000000 0.000592 -0.008075 -0.000000 - + 1 O -0.124346 2.880215 0.000000 0.000444 0.008021 -0.000000 + 2 H 1.538310 3.585558 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110417 1.073175 0.000000 0.000592 -0.008075 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42345,6 +224373,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -42357,7 +225177,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42376,14 +225196,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42398,7 +225218,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42413,7 +225233,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42429,46 +225249,45 @@ task dft optimize - Time after variat. SCF: 1414.2 - Time prior to 1st pass: 1414.2 - Local filesystem for scratch_dir + Time after variat. SCF: 239.9 + Time prior to 1st pass: 239.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148403 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904155 -8.56D+01 3.61D-08 4.97D-12 1417.8 - d= 0,ls=0.0,diis 2 -76.4265904155 -3.13D-13 8.52D-09 5.32D-12 1421.3 + d= 0,ls=0.0,diis 1 -76.4265904171 -8.56D+01 3.62D-08 5.00D-12 240.3 + d= 0,ls=0.0,diis 2 -76.4265904171 -6.68D-13 8.54D-09 5.35D-12 240.7 - Total DFT energy = -76.426590415523 - One electron energy = -123.036146905533 - Coulomb energy = 46.736677548091 - Exchange-Corr. energy = -9.292875338146 - Nuclear repulsion energy = 9.165754280064 + Total DFT energy = -76.426590417069 + One electron energy = -123.036147600171 + Coulomb energy = 46.736677866032 + Exchange-Corr. energy = -9.292875378349 + Nuclear repulsion energy = 9.165754695419 - Numeric. integr. density = 10.000000013478 + Numeric. integr. density = 10.000000013489 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01817120 y = 2.81856876 z = 0.00000000 + x = -0.01817162 y = 2.81856660 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723895375678 -0.872265366058 0.000000000000 - -0.872265366058 2.638572736787 0.000000000000 - 0.000000000000 0.000000000000 6.362468112465 + 3.723898842846 -0.872262202620 0.000000000000 + -0.872262202620 2.638568650356 0.000000000000 + 0.000000000000 0.000000000000 6.362467493202 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42517,7 +225336,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -42536,14 +226147,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42558,7 +226169,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42573,7 +226184,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42582,12 +226193,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -42598,25 +226209,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124346 2.880217 0.000000 0.000468 0.008003 0.000000 - 2 H 1.538312 3.585556 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.110412 1.073176 0.000000 0.000587 -0.008004 -0.000000 - 4 bqO 0.109957 -2.632318 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778708 -3.265316 -1.443226 0.000000 -0.000004 0.000001 - 6 bqH -0.778708 -3.265316 1.443226 0.000000 -0.000004 -0.000001 - + 1 O -0.124346 2.880215 0.000000 0.000468 0.008003 -0.000000 + 2 H 1.538310 3.585558 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.110417 1.073175 0.000000 0.000587 -0.008004 -0.000000 + 4 bqO 0.109958 -2.632319 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778709 -3.265314 -1.443226 0.000000 -0.000004 0.000001 + 6 bqH -0.778709 -3.265314 1.443226 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42666,6 +226277,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -42678,7 +227081,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -42697,14 +227100,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42717,7 +227120,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42732,7 +227135,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42748,46 +227151,45 @@ task dft optimize - Time after variat. SCF: 1435.9 - Time prior to 1st pass: 1435.9 - Local filesystem for scratch_dir + Time after variat. SCF: 242.5 + Time prior to 1st pass: 242.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148403 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300053 -8.56D+01 7.84D-08 1.17D-11 1436.5 - d= 0,ls=0.0,diis 2 -76.4265300053 -1.68D-12 2.43D-08 3.09D-12 1437.0 + d= 0,ls=0.0,diis 1 -76.4265300055 -8.56D+01 7.85D-08 1.17D-11 242.7 + d= 0,ls=0.0,diis 2 -76.4265300055 -8.10D-13 2.43D-08 3.10D-12 242.8 - Total DFT energy = -76.426530005345 - One electron energy = -123.077660028178 - Coulomb energy = 46.756228158190 - Exchange-Corr. energy = -9.295082673825 - Nuclear repulsion energy = 9.189984538468 + Total DFT energy = -76.426530005528 + One electron energy = -123.077659608219 + Coulomb energy = 46.756227933166 + Exchange-Corr. energy = -9.295082649259 + Nuclear repulsion energy = 9.189984318784 - Numeric. integr. density = 10.000000012937 + Numeric. integr. density = 10.000000012953 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01050197 y = -2.70315964 z = 0.00000000 + x = 0.01050304 y = -2.70316068 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.915660688097 -1.006955965543 0.000000000000 - -1.006955965543 5.612065028512 0.000000000000 - 0.000000000000 0.000000000000 2.130920052822 + 4.915652423314 -1.006953647579 0.000000000000 + -1.006953647579 5.612072907576 0.000000000000 + 0.000000000000 0.000000000000 2.130920947475 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42836,7 +227238,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -42855,14 +228049,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -42875,7 +228069,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -42890,7 +228084,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -42899,12 +228093,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -42915,22 +228109,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.109957 -2.632318 0.000000 0.000177 0.000126 0.000000 - 2 H -0.778708 -3.265316 -1.443226 -0.000088 -0.000063 -0.001226 - 3 H -0.778708 -3.265316 1.443226 -0.000088 -0.000063 0.001226 - + 1 O 0.109958 -2.632319 0.000000 0.000177 0.000126 0.000000 + 2 H -0.778709 -3.265314 -1.443226 -0.000088 -0.000063 -0.001226 + 3 H -0.778709 -3.265314 1.443226 -0.000088 -0.000063 0.001226 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -42980,6 +228174,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -42992,7 +228978,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43011,14 +228997,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43033,7 +229019,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43048,7 +229034,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43064,46 +229050,45 @@ task dft optimize - Time after variat. SCF: 1438.6 - Time prior to 1st pass: 1438.6 - Local filesystem for scratch_dir + Time after variat. SCF: 243.3 + Time prior to 1st pass: 243.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148403 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411621 -8.56D+01 1.54D-07 7.65D-11 1442.2 - d= 0,ls=0.0,diis 2 -76.4266411621 -4.93D-12 3.60D-08 9.64D-11 1445.7 + d= 0,ls=0.0,diis 1 -76.4266411624 -8.56D+01 1.54D-07 7.66D-11 243.8 + d= 0,ls=0.0,diis 2 -76.4266411624 -3.71D-12 3.60D-08 9.65D-11 244.2 - Total DFT energy = -76.426641162098 - One electron energy = -123.079224361288 - Coulomb energy = 46.758013140637 - Exchange-Corr. energy = -9.295414479914 - Nuclear repulsion energy = 9.189984538468 + Total DFT energy = -76.426641162444 + One electron energy = -123.079223961737 + Coulomb energy = 46.758012938913 + Exchange-Corr. energy = -9.295414458404 + Nuclear repulsion energy = 9.189984318784 - Numeric. integr. density = 10.000000013805 + Numeric. integr. density = 10.000000013807 - Total iterative time = 7.1s + Total iterative time = 0.9s center of mass -------------- - x = 0.01050197 y = -2.70315964 z = 0.00000000 + x = 0.01050304 y = -2.70316068 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.915660688097 -1.006955965543 0.000000000000 - -1.006955965543 5.612065028512 0.000000000000 - 0.000000000000 0.000000000000 2.130920052822 + 4.915652423314 -1.006953647579 0.000000000000 + -1.006953647579 5.612072907576 0.000000000000 + 0.000000000000 0.000000000000 2.130920947475 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43152,7 +229137,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -43171,14 +229948,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43193,7 +229970,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43208,7 +229985,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43217,12 +229994,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -43233,19 +230010,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124346 2.880217 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538312 3.585556 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.110412 1.073176 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109957 -2.632318 0.000000 0.000165 0.000123 0.000000 - 5 H -0.778708 -3.265316 -1.443226 -0.000086 -0.000082 -0.001219 - 6 H -0.778708 -3.265316 1.443226 -0.000086 -0.000082 0.001219 - + 1 bqO -0.124346 2.880215 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538310 3.585558 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110417 1.073175 0.000000 -0.000002 0.000021 0.000000 + 4 O 0.109958 -2.632319 0.000000 0.000165 0.000123 0.000000 + 5 H -0.778709 -3.265314 -1.443226 -0.000086 -0.000082 -0.001219 + 6 H -0.778709 -3.265314 1.443226 -0.000086 -0.000082 0.001219 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -43253,24 +230030,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124346 2.880217 0.000000 0.000010 -0.000021 -0.000000 - 2 H 1.538312 3.585556 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.110412 1.073176 0.000000 -0.000014 0.000030 0.000000 - 4 O 0.109957 -2.632318 0.000000 0.000011 -0.000038 0.000000 - 5 H -0.778708 -3.265316 -1.443226 -0.000003 0.000015 -0.000006 - 6 H -0.778708 -3.265316 1.443226 -0.000003 0.000015 0.000006 - - + 1 O -0.124346 2.880215 0.000000 0.000010 -0.000021 0.000000 + 2 H 1.538310 3.585558 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.110417 1.073175 0.000000 -0.000014 0.000030 -0.000000 + 4 O 0.109958 -2.632319 0.000000 0.000011 -0.000038 0.000000 + 5 H -0.778709 -3.265314 -1.443226 -0.000003 0.000015 -0.000006 + 6 H -0.778709 -3.265314 1.443226 -0.000003 0.000015 0.000006 - BSSE error = 0.000115797263 - Supermolecular energy = -152.860112692441 - Corrected energy = -152.859996895177 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115797278 + Supermolecular energy = -152.860112692487 + Corrected energy = -152.859996895209 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -152.85999690 1.1D-09 0.00002 0.00001 0.00012 0.00021 1460.4 +@ 7 -152.85999690 1.2D-09 0.00002 0.00001 0.00012 0.00021 245.9 ok @@ -43279,7 +230056,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -43287,29 +230064,29 @@ task dft optimize 3 Stretch 3 4 1.96086 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.59094 0.00000 - 7 Bend 2 1 3 105.58580 0.00000 - 8 Bend 3 4 5 110.48317 -0.00001 - 9 Bend 3 4 6 110.48317 -0.00001 - 10 Bend 5 4 6 105.82240 0.00001 - 11 Torsion 1 3 4 5 58.37961 -0.00000 - 12 Torsion 1 3 4 6 -58.37961 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.59075 0.00000 + 7 Bend 2 1 3 105.58579 0.00000 + 8 Bend 3 4 5 110.48307 -0.00001 + 9 Bend 3 4 6 110.48307 -0.00001 + 10 Bend 5 4 6 105.82238 0.00001 + 11 Torsion 1 3 4 5 58.37955 -0.00000 + 12 Torsion 1 3 4 6 -58.37955 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43317,6 +230094,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43356,6 +230151,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -43372,12 +230941,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43396,14 +230965,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43416,7 +230985,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43431,7 +231000,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43447,90 +231016,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1460.5 - Time prior to 1st pass: 1460.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 246.1 + Time prior to 1st pass: 246.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148403 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126710 -1.89D+02 2.73D-06 1.92D-07 1462.7 - d= 0,ls=0.0,diis 2 -152.8601126911 -2.01D-08 1.18D-06 9.64D-09 1464.9 - d= 0,ls=0.0,diis 3 -152.8601126912 -7.70D-11 4.06D-07 1.11D-08 1467.1 + d= 0,ls=0.0,diis 1 -152.8601126711 -1.89D+02 2.73D-06 1.92D-07 246.5 + d= 0,ls=0.0,diis 2 -152.8601126911 -2.01D-08 1.18D-06 9.65D-09 246.8 + d= 0,ls=0.0,diis 3 -152.8601126912 -7.80D-11 4.06D-07 1.11D-08 247.2 - Total DFT energy = -152.860112691224 - One electron energy = -282.595749258842 - Coulomb energy = 111.745625479963 - Exchange-Corr. energy = -18.599713160672 - Nuclear repulsion energy = 36.589724248328 + Total DFT energy = -152.860112691226 + One electron energy = -282.595756179272 + Coulomb energy = 111.745628860004 + Exchange-Corr. energy = -18.599713187003 + Nuclear repulsion energy = 36.589727815045 - Numeric. integr. density = 19.999999998603 + Numeric. integr. density = 19.999999998640 + + Total iterative time = 1.1s - Total iterative time = 6.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00389578 y = 0.05784149 z = 0.00000000 + x = -0.00389548 y = 0.05784003 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205909648919 -0.463325499879 0.000000000000 - -0.463325499879 8.257250706242 0.000000000000 - 0.000000000000 0.000000000000 283.066351869605 - - + 283.205800017699 -0.463250329820 0.000000000000 + -0.463250329820 8.257255030437 0.000000000000 + 0.000000000000 0.000000000000 283.066247823644 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06577950 1.52422239 0.00000000 - 2 H 1.0000 0.81410287 1.89737328 0.00000000 - 3 H 1.0000 0.05834522 0.56796283 0.00000000 - + 1 O 8.0000 -0.06577979 1.52422121 0.00000000 + 2 H 1.0000 0.81410177 1.89737401 0.00000000 + 3 H 1.0000 0.05834719 0.56796203 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -43539,26 +231107,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05808738 -1.39286545 0.00000000 - 2 H 1.0000 -0.41202585 -1.72803859 -0.76372275 - 3 H 1.0000 -0.41202585 -1.72803859 0.76372275 - + 1 O 8.0000 0.05808806 -1.39286612 0.00000000 + 2 H 1.0000 -0.41202648 -1.72803763 -0.76372269 + 3 H 1.0000 -0.41202648 -1.72803763 0.76372269 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -43567,12 +231135,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43616,6 +231184,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + 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+ + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -43634,7 +231994,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43653,14 +232013,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43673,7 +232033,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43688,7 +232048,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43704,52 +232064,51 @@ task dft optimize - Time after variat. SCF: 1467.1 - Time prior to 1st pass: 1467.1 - Local filesystem for scratch_dir + Time after variat. SCF: 247.3 + Time prior to 1st pass: 247.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148383 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746009 -8.56D+01 1.05D-06 2.37D-08 1467.6 - d= 0,ls=0.0,diis 2 -76.4264746035 -2.61D-09 1.77D-07 3.36D-10 1468.2 - d= 0,ls=0.0,diis 3 -76.4264746035 -5.42D-11 5.03D-08 1.04D-11 1468.7 + d= 0,ls=0.0,diis 1 -76.4264746023 -8.56D+01 1.05D-06 2.38D-08 247.5 + d= 0,ls=0.0,diis 2 -76.4264746049 -2.62D-09 1.78D-07 3.38D-10 247.6 + d= 0,ls=0.0,diis 3 -76.4264746050 -5.41D-11 5.04D-08 1.05D-11 247.7 - Total DFT energy = -76.426474603515 - One electron energy = -123.034326478062 - Coulomb energy = 46.734615514895 - Exchange-Corr. energy = -9.292514520474 - Nuclear repulsion energy = 9.165750880127 + Total DFT energy = -76.426474604968 + One electron energy = -123.034327145389 + Coulomb energy = 46.734615833259 + Exchange-Corr. energy = -9.292514560703 + Nuclear repulsion energy = 9.165751267865 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = -0.01813726 y = 2.81870228 z = 0.00000000 + x = -0.01813766 y = 2.81870029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723704554543 -0.872375955277 0.000000000000 - -0.872375955277 2.638767871950 0.000000000000 - 0.000000000000 0.000000000000 6.362472426493 - + 3.723707643163 -0.872373052103 0.000000000000 + -0.872373052103 2.638764202970 0.000000000000 + 0.000000000000 0.000000000000 6.362471846133 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43799,6 +232158,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -43811,7 +232962,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -43830,14 +232981,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -43852,7 +233003,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -43867,7 +233018,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -43883,52 +233034,51 @@ task dft optimize - Time after variat. SCF: 1468.7 - Time prior to 1st pass: 1468.7 - Local filesystem for scratch_dir + Time after variat. SCF: 247.8 + Time prior to 1st pass: 247.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148383 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903992 -8.56D+01 1.50D-06 3.04D-08 1472.3 - d= 0,ls=0.0,diis 2 -76.4265904022 -3.06D-09 4.00D-07 1.46D-09 1475.8 - d= 0,ls=0.0,diis 3 -76.4265904022 -1.96D-12 1.50D-07 1.82D-09 1479.4 + d= 0,ls=0.0,diis 1 -76.4265904006 -8.56D+01 1.50D-06 3.05D-08 248.3 + d= 0,ls=0.0,diis 2 -76.4265904037 -3.07D-09 4.01D-07 1.46D-09 248.7 + d= 0,ls=0.0,diis 3 -76.4265904037 -1.68D-12 1.50D-07 1.83D-09 249.1 - Total DFT energy = -76.426590402249 - One electron energy = -123.036056937947 - Coulomb energy = 46.736579005595 - Exchange-Corr. energy = -9.292863350022 - Nuclear repulsion energy = 9.165750880127 + Total DFT energy = -76.426590403717 + One electron energy = -123.036057450924 + Coulomb energy = 46.736579148224 + Exchange-Corr. energy = -9.292863368882 + Nuclear repulsion energy = 9.165751267865 - Numeric. integr. density = 10.000000013479 + Numeric. integr. density = 10.000000013490 - Total iterative time = 10.7s + Total iterative time = 1.2s center of mass -------------- - x = -0.01813726 y = 2.81870228 z = 0.00000000 + x = -0.01813766 y = 2.81870029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723704554543 -0.872375955277 0.000000000000 - -0.872375955277 2.638767871950 0.000000000000 - 0.000000000000 0.000000000000 6.362472426493 - + 3.723707643163 -0.872373052103 0.000000000000 + -0.872373052103 2.638764202970 0.000000000000 + 0.000000000000 0.000000000000 6.362471846133 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -43978,6 +233128,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -43990,7 +233932,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -44009,14 +233951,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44029,7 +233971,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44044,7 +233986,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44060,52 +234002,51 @@ task dft optimize - Time after variat. SCF: 1479.4 - Time prior to 1st pass: 1479.4 - Local filesystem for scratch_dir + Time after variat. SCF: 249.2 + Time prior to 1st pass: 249.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148373 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299885 -8.56D+01 3.76D-06 1.61D-07 1479.9 - d= 0,ls=0.0,diis 2 -76.4265300051 -1.66D-08 4.59D-07 2.70D-09 1480.5 - d= 0,ls=0.0,diis 3 -76.4265300054 -3.72D-10 2.21D-07 9.83D-11 1481.0 + d= 0,ls=0.0,diis 1 -76.4265299886 -8.56D+01 3.77D-06 1.61D-07 249.3 + d= 0,ls=0.0,diis 2 -76.4265300052 -1.66D-08 4.60D-07 2.70D-09 249.4 + d= 0,ls=0.0,diis 3 -76.4265300056 -3.73D-10 2.21D-07 9.85D-11 249.5 - Total DFT energy = -76.426530005428 - One electron energy = -123.077665265158 - Coulomb energy = 46.756224283256 - Exchange-Corr. energy = -9.295082166110 - Nuclear repulsion energy = 9.189993142585 + Total DFT energy = -76.426530005558 + One electron energy = -123.077664864496 + Coulomb energy = 46.756224061488 + Exchange-Corr. energy = -9.295082141844 + Nuclear repulsion energy = 9.189992939294 - Numeric. integr. density = 10.000000012905 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01034569 y = -2.70301930 z = 0.00000000 + x = 0.01034671 y = -2.70302023 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.916538760967 -1.007254146729 0.000000000000 - -1.007254146729 5.611177045652 0.000000000000 - 0.000000000000 0.000000000000 2.130907321063 - + 4.916531097081 -1.007252029412 0.000000000000 + -1.007252029412 5.611184312302 0.000000000000 + 0.000000000000 0.000000000000 2.130908184891 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44155,6 +234096,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -44167,7 +234900,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -44186,14 +234919,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44208,7 +234941,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44223,7 +234956,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44239,116 +234972,115 @@ task dft optimize - Time after variat. SCF: 1481.0 - Time prior to 1st pass: 1481.0 - Local filesystem for scratch_dir + Time after variat. SCF: 249.7 + Time prior to 1st pass: 249.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148373 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411292 -8.56D+01 2.55D-06 1.63D-07 1484.6 - d= 0,ls=0.0,diis 2 -76.4266411465 -1.74D-08 1.10D-06 7.38D-09 1488.1 - d= 0,ls=0.0,diis 3 -76.4266411467 -1.31D-10 3.61D-07 8.09D-09 1491.6 + d= 0,ls=0.0,diis 1 -76.4266411294 -8.56D+01 2.55D-06 1.64D-07 250.1 + d= 0,ls=0.0,diis 2 -76.4266411468 -1.74D-08 1.10D-06 7.39D-09 250.5 + d= 0,ls=0.0,diis 3 -76.4266411469 -1.32D-10 3.61D-07 8.10D-09 250.9 - Total DFT energy = -76.426641146662 - One electron energy = -123.079405989199 - Coulomb energy = 46.758210148537 - Exchange-Corr. energy = -9.295438448584 - Nuclear repulsion energy = 9.189993142585 + Total DFT energy = -76.426641146946 + One electron energy = -123.079405713676 + Coulomb energy = 46.758210069352 + Exchange-Corr. energy = -9.295438441916 + Nuclear repulsion energy = 9.189992939294 Numeric. integr. density = 10.000000013820 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.01034569 y = -2.70301930 z = 0.00000000 + x = 0.01034671 y = -2.70302023 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.916538760967 -1.007254146729 0.000000000000 - -1.007254146729 5.611177045652 0.000000000000 - 0.000000000000 0.000000000000 2.130907321063 + 4.916531097081 -1.007252029412 0.000000000000 + -1.007252029412 5.611184312302 0.000000000000 + 0.000000000000 0.000000000000 2.130908184891 - BSSE error = 0.000115798734 - Supermolecular energy = -152.860112691224 - Corrected energy = -152.859996892490 + BSSE error = 0.000115798749 + Supermolecular energy = -152.860112691226 + Corrected energy = -152.859996892477 Line search: - step= 1.00 grad=-1.3D-08 hess= 1.5D-08 energy= -152.859997 mode=accept + step= 1.00 grad=-1.3D-08 hess= 1.6D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 8 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06577950 1.52422239 0.00000000 - 2 H 1.0000 0.81410287 1.89737328 0.00000000 - 3 H 1.0000 0.05834522 0.56796283 0.00000000 - 4 O 8.0000 0.05808738 -1.39286545 0.00000000 - 5 H 1.0000 -0.41202585 -1.72803859 -0.76372275 - 6 H 1.0000 -0.41202585 -1.72803859 0.76372275 - + 1 O 8.0000 -0.06577979 1.52422121 0.00000000 + 2 H 1.0000 0.81410177 1.89737401 0.00000000 + 3 H 1.0000 0.05834719 0.56796203 0.00000000 + 4 O 8.0000 0.05808806 -1.39286612 0.00000000 + 5 H 1.0000 -0.41202648 -1.72803763 -0.76372269 + 6 H 1.0000 -0.41202648 -1.72803763 0.76372269 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897242483 + + Effective nuclear repulsion energy (a.u.) 36.5897278150 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0248320925 0.1135999072 0.0000000000 - + -0.0248269072 0.1135753165 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44392,6 +235124,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -44411,12 +235935,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -44435,14 +235959,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44455,7 +235979,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44470,7 +235994,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44486,70 +236010,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1491.7 - Time prior to 1st pass: 1491.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 251.2 + Time prior to 1st pass: 251.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148373 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126921 -1.89D+02 1.39D-07 8.25D-11 1493.9 - d= 0,ls=0.0,diis 2 -152.8601126921 9.95D-12 3.32D-08 1.09D-10 1496.1 + d= 0,ls=0.0,diis 1 -152.8601126921 -1.89D+02 1.39D-07 8.26D-11 251.5 + d= 0,ls=0.0,diis 2 -152.8601126921 -2.43D-11 3.33D-08 1.09D-10 251.9 - Total DFT energy = -152.860112692129 - One electron energy = -282.595631679418 - Coulomb energy = 111.745492524098 - Exchange-Corr. energy = -18.599697785137 - Nuclear repulsion energy = 36.589724248328 + Total DFT energy = -152.860112692136 + One electron energy = -282.595638589346 + Coulomb energy = 111.745495893082 + Exchange-Corr. energy = -18.599697810917 + Nuclear repulsion energy = 36.589727815045 - Numeric. integr. density = 19.999999998604 + Numeric. integr. density = 19.999999998640 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00389578 y = 0.05784149 z = 0.00000000 + x = -0.00389548 y = 0.05784003 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205909648919 -0.463325499879 0.000000000000 - -0.463325499879 8.257250706242 0.000000000000 - 0.000000000000 0.000000000000 283.066351869605 + 283.205800017699 -0.463250329820 0.000000000000 + -0.463250329820 8.257255030437 0.000000000000 + 0.000000000000 0.000000000000 283.066247823644 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44598,7 +236121,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -44617,14 +236932,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44637,7 +236952,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44652,7 +236967,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44661,12 +236976,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -44678,39 +236993,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124305 2.880363 0.000000 0.000031 -0.000026 0.000000 - 2 H 1.538431 3.585516 0.000000 -0.000007 0.000016 0.000000 - 3 H 0.110256 1.073294 0.000000 -0.000019 0.000121 0.000000 - 4 O 0.109769 -2.632134 0.000000 -0.000006 -0.000092 0.000000 - 5 H -0.778616 -3.265519 -1.443227 0.000000 -0.000009 0.000002 - 6 H -0.778616 -3.265519 1.443227 0.000000 -0.000009 -0.000002 - + 1 O -0.124306 2.880360 0.000000 0.000031 -0.000026 0.000000 + 2 H 1.538429 3.585517 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110260 1.073293 0.000000 -0.000019 0.000121 0.000000 + 4 O 0.109771 -2.632135 0.000000 -0.000006 -0.000092 0.000000 + 5 H -0.778617 -3.265518 -1.443227 0.000000 -0.000009 0.000002 + 6 H -0.778617 -3.265518 1.443227 0.000000 -0.000009 -0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.70 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.70 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06577950 1.52422239 0.00000000 - 2 H 1.0000 0.81410287 1.89737328 0.00000000 - 3 H 1.0000 0.05834522 0.56796283 0.00000000 - + 1 O 8.0000 -0.06577979 1.52422121 0.00000000 + 2 H 1.0000 0.81410177 1.89737401 0.00000000 + 3 H 1.0000 0.05834719 0.56796203 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -44719,26 +237034,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05808738 -1.39286545 0.00000000 - 2 H 1.0000 -0.41202585 -1.72803859 -0.76372275 - 3 H 1.0000 -0.41202585 -1.72803859 0.76372275 - + 1 O 8.0000 0.05808806 -1.39286612 0.00000000 + 2 H 1.0000 -0.41202648 -1.72803763 -0.76372269 + 3 H 1.0000 -0.41202648 -1.72803763 0.76372269 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -44747,12 +237062,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44802,6 +237117,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -44814,7 +237921,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -44833,14 +237940,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -44853,7 +237960,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -44868,7 +237975,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -44884,46 +237991,45 @@ task dft optimize - Time after variat. SCF: 1505.3 - Time prior to 1st pass: 1505.3 - Local filesystem for scratch_dir + Time after variat. SCF: 253.6 + Time prior to 1st pass: 253.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148373 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264746035 -8.56D+01 9.35D-09 1.14D-12 1505.8 - d= 0,ls=0.0,diis 2 -76.4264746035 -5.68D-14 4.04D-09 3.57D-13 1506.3 + d= 0,ls=0.0,diis 1 -76.4264746050 -8.56D+01 9.35D-09 1.14D-12 253.7 + d= 0,ls=0.0,diis 2 -76.4264746050 -5.83D-13 4.04D-09 3.53D-13 253.8 - Total DFT energy = -76.426474603516 - One electron energy = -123.034326178454 - Coulomb energy = 46.734615172316 - Exchange-Corr. energy = -9.292514477505 - Nuclear repulsion energy = 9.165750880127 + Total DFT energy = -76.426474604969 + One electron energy = -123.034326847626 + Coulomb energy = 46.734615492775 + Exchange-Corr. energy = -9.292514517984 + Nuclear repulsion energy = 9.165751267865 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01813726 y = 2.81870228 z = 0.00000000 + x = -0.01813766 y = 2.81870029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723704554543 -0.872375955277 0.000000000000 - -0.872375955277 2.638767871950 0.000000000000 - 0.000000000000 0.000000000000 6.362472426493 + 3.723707643163 -0.872373052103 0.000000000000 + -0.872373052103 2.638764202970 0.000000000000 + 0.000000000000 0.000000000000 6.362471846133 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -44972,7 +238078,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -44991,14 +238889,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45011,7 +238909,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45026,7 +238924,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45035,12 +238933,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -45051,22 +238949,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124305 2.880363 0.000000 0.000445 0.008022 0.000000 - 2 H 1.538431 3.585516 0.000000 -0.001037 0.000054 -0.000000 - 3 H 0.110256 1.073294 0.000000 0.000592 -0.008076 -0.000000 - + 1 O -0.124306 2.880360 0.000000 0.000445 0.008022 -0.000000 + 2 H 1.538429 3.585517 0.000000 -0.001037 0.000054 -0.000000 + 3 H 0.110260 1.073293 0.000000 0.000592 -0.008076 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45116,6 +239014,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -45128,7 +239818,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -45147,14 +239837,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45169,7 +239859,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45184,7 +239874,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45200,46 +239890,45 @@ task dft optimize - Time after variat. SCF: 1508.0 - Time prior to 1st pass: 1508.0 - Local filesystem for scratch_dir + Time after variat. SCF: 254.4 + Time prior to 1st pass: 254.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148373 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265904024 -8.56D+01 3.54D-08 4.76D-12 1511.6 - d= 0,ls=0.0,diis 2 -76.4265904024 1.42D-14 8.32D-09 5.06D-12 1515.1 + d= 0,ls=0.0,diis 1 -76.4265904039 -8.56D+01 3.55D-08 4.79D-12 254.8 + d= 0,ls=0.0,diis 2 -76.4265904039 -3.69D-13 8.35D-09 5.09D-12 255.2 - Total DFT energy = -76.426590402396 - One electron energy = -123.036140618526 - Coulomb energy = 46.736674314295 - Exchange-Corr. energy = -9.292874978292 - Nuclear repulsion energy = 9.165750880127 + Total DFT energy = -76.426590403865 + One electron energy = -123.036141266046 + Coulomb energy = 46.736674610135 + Exchange-Corr. energy = -9.292875015819 + Nuclear repulsion energy = 9.165751267865 - Numeric. integr. density = 10.000000013479 + Numeric. integr. density = 10.000000013490 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01813726 y = 2.81870228 z = 0.00000000 + x = -0.01813766 y = 2.81870029 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723704554543 -0.872375955277 0.000000000000 - -0.872375955277 2.638767871950 0.000000000000 - 0.000000000000 0.000000000000 6.362472426493 + 3.723707643163 -0.872373052103 0.000000000000 + -0.872373052103 2.638764202970 0.000000000000 + 0.000000000000 0.000000000000 6.362471846133 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45288,7 +239977,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -45307,14 +240788,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45329,7 +240810,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45344,7 +240825,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45353,12 +240834,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -45369,25 +240850,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124305 2.880363 0.000000 0.000469 0.008005 0.000000 - 2 H 1.538431 3.585516 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.110256 1.073294 0.000000 0.000587 -0.008005 -0.000000 - 4 bqO 0.109769 -2.632134 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778616 -3.265519 -1.443227 0.000000 -0.000004 0.000001 - 6 bqH -0.778616 -3.265519 1.443227 0.000000 -0.000004 -0.000001 - + 1 O -0.124306 2.880360 0.000000 0.000469 0.008005 -0.000000 + 2 H 1.538429 3.585517 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.110260 1.073293 0.000000 0.000587 -0.008005 -0.000000 + 4 bqO 0.109771 -2.632135 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778617 -3.265518 -1.443227 0.000000 -0.000004 0.000001 + 6 bqH -0.778617 -3.265518 1.443227 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.41 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.41 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45437,6 +240918,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -45449,7 +241722,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -45468,14 +241741,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45488,7 +241761,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45503,7 +241776,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45519,46 +241792,45 @@ task dft optimize - Time after variat. SCF: 1529.7 - Time prior to 1st pass: 1529.7 - Local filesystem for scratch_dir + Time after variat. SCF: 257.0 + Time prior to 1st pass: 257.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148373 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300054 -8.56D+01 8.04D-08 2.01D-11 1530.3 - d= 0,ls=0.0,diis 2 -76.4265300054 -1.02D-12 2.49D-08 1.88D-11 1530.8 + d= 0,ls=0.0,diis 1 -76.4265300056 -8.56D+01 8.05D-08 2.01D-11 257.2 + d= 0,ls=0.0,diis 2 -76.4265300056 -1.02D-12 2.49D-08 1.89D-11 257.3 - Total DFT energy = -76.426530005450 - One electron energy = -123.077663292629 - Coulomb energy = 46.756222037486 - Exchange-Corr. energy = -9.295081892891 - Nuclear repulsion energy = 9.189993142585 + Total DFT energy = -76.426530005577 + One electron energy = -123.077662889807 + Coulomb energy = 46.756221813260 + Exchange-Corr. energy = -9.295081868323 + Nuclear repulsion energy = 9.189992939294 - Numeric. integr. density = 10.000000012910 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.01034569 y = -2.70301930 z = 0.00000000 + x = 0.01034671 y = -2.70302023 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.916538760967 -1.007254146729 0.000000000000 - -1.007254146729 5.611177045652 0.000000000000 - 0.000000000000 0.000000000000 2.130907321063 + 4.916531097081 -1.007252029412 0.000000000000 + -1.007252029412 5.611184312302 0.000000000000 + 0.000000000000 0.000000000000 2.130908184891 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45607,7 +241879,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -45626,14 +242690,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45646,7 +242710,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45661,7 +242725,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45670,12 +242734,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -45686,22 +242750,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.109769 -2.632134 0.000000 0.000175 0.000125 0.000000 - 2 H -0.778616 -3.265519 -1.443227 -0.000088 -0.000063 -0.001225 - 3 H -0.778616 -3.265519 1.443227 -0.000088 -0.000063 0.001225 - + 1 O 0.109771 -2.632135 0.000000 0.000175 0.000125 0.000000 + 2 H -0.778617 -3.265518 -1.443227 -0.000088 -0.000063 -0.001225 + 3 H -0.778617 -3.265518 1.443227 -0.000088 -0.000063 0.001225 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45751,6 +242815,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -45763,7 +243619,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -45782,14 +243638,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45804,7 +243660,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45819,7 +243675,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45835,46 +243691,45 @@ task dft optimize - Time after variat. SCF: 1532.4 - Time prior to 1st pass: 1532.4 - Local filesystem for scratch_dir + Time after variat. SCF: 257.8 + Time prior to 1st pass: 257.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148373 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411473 -8.56D+01 1.47D-07 7.01D-11 1536.0 - d= 0,ls=0.0,diis 2 -76.4266411473 -3.44D-12 3.45D-08 8.87D-11 1539.5 + d= 0,ls=0.0,diis 1 -76.4266411476 -8.56D+01 1.47D-07 7.02D-11 258.2 + d= 0,ls=0.0,diis 2 -76.4266411476 -3.40D-12 3.46D-08 8.89D-11 258.7 - Total DFT energy = -76.426641147324 - One electron energy = -123.079238743030 - Coulomb energy = 46.758019669747 - Exchange-Corr. energy = -9.295415216626 - Nuclear repulsion energy = 9.189993142585 + Total DFT energy = -76.426641147609 + One electron energy = -123.079238372096 + Coulomb energy = 46.758019481889 + Exchange-Corr. energy = -9.295415196695 + Nuclear repulsion energy = 9.189992939294 Numeric. integr. density = 10.000000013820 - Total iterative time = 7.1s + Total iterative time = 0.9s center of mass -------------- - x = 0.01034569 y = -2.70301930 z = 0.00000000 + x = 0.01034671 y = -2.70302023 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.916538760967 -1.007254146729 0.000000000000 - -1.007254146729 5.611177045652 0.000000000000 - 0.000000000000 0.000000000000 2.130907321063 + 4.916531097081 -1.007252029412 0.000000000000 + -1.007252029412 5.611184312302 0.000000000000 + 0.000000000000 0.000000000000 2.130908184891 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -45923,7 +243778,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -45942,14 +244589,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -45964,7 +244611,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -45979,7 +244626,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -45988,12 +244635,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -46004,19 +244651,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124305 2.880363 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538431 3.585516 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.110256 1.073294 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109769 -2.632134 0.000000 0.000164 0.000122 0.000000 - 5 H -0.778616 -3.265519 -1.443227 -0.000085 -0.000081 -0.001218 - 6 H -0.778616 -3.265519 1.443227 -0.000085 -0.000081 0.001218 - + 1 bqO -0.124306 2.880360 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538429 3.585517 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110260 1.073293 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.109771 -2.632135 0.000000 0.000164 0.000122 0.000000 + 5 H -0.778617 -3.265518 -1.443227 -0.000085 -0.000081 -0.001218 + 6 H -0.778617 -3.265518 1.443227 -0.000085 -0.000081 0.001218 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.53 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.53 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -46024,24 +244671,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124305 2.880363 0.000000 0.000010 -0.000020 -0.000000 - 2 H 1.538431 3.585516 0.000000 -0.000003 0.000000 0.000000 - 3 H 0.110256 1.073294 0.000000 -0.000013 0.000028 0.000000 - 4 O 0.109769 -2.632134 0.000000 0.000010 -0.000036 0.000000 - 5 H -0.778616 -3.265519 -1.443227 -0.000002 0.000014 -0.000006 - 6 H -0.778616 -3.265519 1.443227 -0.000002 0.000014 0.000006 - - + 1 O -0.124306 2.880360 0.000000 0.000010 -0.000020 0.000000 + 2 H 1.538429 3.585517 0.000000 -0.000003 0.000000 -0.000000 + 3 H 0.110260 1.073293 0.000000 -0.000013 0.000029 0.000000 + 4 O 0.109771 -2.632135 0.000000 0.000010 -0.000036 0.000000 + 5 H -0.778617 -3.265518 -1.443227 -0.000002 0.000014 -0.000006 + 6 H -0.778617 -3.265518 1.443227 -0.000002 0.000014 0.000006 - BSSE error = 0.000115798880 - Supermolecular energy = -152.860112692129 - Corrected energy = -152.859996893249 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115798896 + Supermolecular energy = -152.860112692136 + Corrected energy = -152.859996893240 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -152.85999689 1.9D-09 0.00002 0.00001 0.00012 0.00020 1554.2 +@ 8 -152.85999689 2.0D-09 0.00002 0.00001 0.00012 0.00020 260.4 ok @@ -46050,7 +244697,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -46058,29 +244705,29 @@ task dft optimize 3 Stretch 3 4 1.96083 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.59669 0.00000 - 7 Bend 2 1 3 105.58563 0.00000 - 8 Bend 3 4 5 110.49652 -0.00001 - 9 Bend 3 4 6 110.49652 -0.00001 - 10 Bend 5 4 6 105.82257 0.00001 - 11 Torsion 1 3 4 5 58.38782 -0.00000 - 12 Torsion 1 3 4 6 -58.38782 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.59652 0.00000 + 7 Bend 2 1 3 105.58562 0.00000 + 8 Bend 3 4 5 110.49643 -0.00001 + 9 Bend 3 4 6 110.49643 -0.00001 + 10 Bend 5 4 6 105.82256 0.00001 + 11 Torsion 1 3 4 5 58.38776 -0.00000 + 12 Torsion 1 3 4 6 -58.38776 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46130,6 +244777,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -46143,12 +245582,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46167,14 +245606,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46187,7 +245626,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46202,7 +245641,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46218,90 +245657,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1554.2 - Time prior to 1st pass: 1554.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 260.6 + Time prior to 1st pass: 260.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148373 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126725 -1.89D+02 2.58D-06 1.72D-07 1556.4 - d= 0,ls=0.0,diis 2 -152.8601126905 -1.80D-08 1.12D-06 8.67D-09 1558.6 - d= 0,ls=0.0,diis 3 -152.8601126905 -6.83D-11 3.86D-07 9.98D-09 1560.7 + d= 0,ls=0.0,diis 1 -152.8601126725 -1.89D+02 2.59D-06 1.72D-07 261.0 + d= 0,ls=0.0,diis 2 -152.8601126905 -1.80D-08 1.12D-06 8.69D-09 261.3 + d= 0,ls=0.0,diis 3 -152.8601126905 -6.89D-11 3.86D-07 1.00D-08 261.7 - Total DFT energy = -152.860112690523 - One electron energy = -282.595794992350 - Coulomb energy = 111.745664460364 - Exchange-Corr. energy = -18.599712719178 - Nuclear repulsion energy = 36.589730560640 + Total DFT energy = -152.860112690537 + One electron energy = -282.595801547650 + Coulomb energy = 111.745667663713 + Exchange-Corr. energy = -18.599712744148 + Nuclear repulsion energy = 36.589733937548 - Numeric. integr. density = 19.999999998572 + Numeric. integr. density = 19.999999998570 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00395336 y = 0.05797117 z = 0.00000000 + x = -0.00395307 y = 0.05796984 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205811032624 -0.472588320742 0.000000000000 - -0.472588320742 8.256518006304 0.000000000000 - 0.000000000000 0.000000000000 283.065505925433 - - + 283.205707263398 -0.472517516488 0.000000000000 + -0.472517516488 8.256522102780 0.000000000000 + 0.000000000000 0.000000000000 283.065407460418 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06575944 1.52429506 0.00000000 - 2 H 1.0000 0.81416316 1.89735189 0.00000000 - 3 H 1.0000 0.05826566 0.56802138 0.00000000 - + 1 O 8.0000 -0.06575971 1.52429398 0.00000000 + 2 H 1.0000 0.81416216 1.89735253 0.00000000 + 3 H 1.0000 0.05826743 0.56802064 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -46310,26 +245748,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05799409 -1.39277318 0.00000000 - 2 H 1.0000 -0.41197960 -1.72813964 -0.76372342 - 3 H 1.0000 -0.41197960 -1.72813964 0.76372342 - + 1 O 8.0000 0.05799473 -1.39277379 0.00000000 + 2 H 1.0000 -0.41198017 -1.72813874 -0.76372336 + 3 H 1.0000 -0.41198017 -1.72813874 0.76372336 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -46338,12 +245776,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46393,6 +245831,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -46405,7 +246635,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46424,14 +246654,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46444,7 +246674,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46459,7 +246689,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46475,52 +246705,51 @@ task dft optimize - Time after variat. SCF: 1560.8 - Time prior to 1st pass: 1560.8 - Local filesystem for scratch_dir + Time after variat. SCF: 261.8 + Time prior to 1st pass: 261.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148353 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745856 -8.56D+01 1.01D-06 2.17D-08 1561.3 - d= 0,ls=0.0,diis 2 -76.4264745880 -2.39D-09 1.70D-07 3.07D-10 1561.8 - d= 0,ls=0.0,diis 3 -76.4264745881 -4.97D-11 4.82D-08 1.04D-11 1562.3 + d= 0,ls=0.0,diis 1 -76.4264745869 -8.56D+01 1.01D-06 2.18D-08 262.0 + d= 0,ls=0.0,diis 2 -76.4264745893 -2.40D-09 1.70D-07 3.08D-10 262.1 + d= 0,ls=0.0,diis 3 -76.4264745894 -4.93D-11 4.83D-08 1.04D-11 262.2 - Total DFT energy = -76.426474588062 - One electron energy = -123.034317221881 - Coulomb energy = 46.734612807951 - Exchange-Corr. energy = -9.292514223006 - Nuclear repulsion energy = 9.165744048874 + Total DFT energy = -76.426474589380 + One electron energy = -123.034317848011 + Coulomb energy = 46.734613105363 + Exchange-Corr. energy = -9.292514260678 + Nuclear repulsion energy = 9.165744413946 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01810563 y = 2.81882817 z = 0.00000000 + x = -0.01810601 y = 2.81882634 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723523800638 -0.872483578897 0.000000000000 - -0.872483578897 2.638957711191 0.000000000000 - 0.000000000000 0.000000000000 6.362481511828 - + 3.723526546852 -0.872480913814 0.000000000000 + -0.872480913814 2.638954416927 0.000000000000 + 0.000000000000 0.000000000000 6.362480963779 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46570,6 +246799,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -46582,7 +247603,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46601,14 +247622,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46623,7 +247644,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46638,7 +247659,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46654,52 +247675,51 @@ task dft optimize - Time after variat. SCF: 1562.3 - Time prior to 1st pass: 1562.3 - Local filesystem for scratch_dir + Time after variat. SCF: 262.3 + Time prior to 1st pass: 262.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148353 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903857 -8.56D+01 1.42D-06 2.78D-08 1565.9 - d= 0,ls=0.0,diis 2 -76.4265903885 -2.79D-09 3.78D-07 1.29D-09 1569.4 - d= 0,ls=0.0,diis 3 -76.4265903885 -3.10D-12 1.42D-07 1.62D-09 1572.9 + d= 0,ls=0.0,diis 1 -76.4265903870 -8.56D+01 1.42D-06 2.79D-08 262.8 + d= 0,ls=0.0,diis 2 -76.4265903898 -2.81D-09 3.78D-07 1.30D-09 263.2 + d= 0,ls=0.0,diis 3 -76.4265903898 -3.18D-12 1.42D-07 1.62D-09 263.6 - Total DFT energy = -76.426590388482 - One electron energy = -123.036049653341 - Coulomb energy = 46.736578545651 - Exchange-Corr. energy = -9.292863329666 - Nuclear repulsion energy = 9.165744048874 + Total DFT energy = -76.426590389818 + One electron energy = -123.036050138675 + Coulomb energy = 46.736578682755 + Exchange-Corr. energy = -9.292863347845 + Nuclear repulsion energy = 9.165744413946 - Numeric. integr. density = 10.000000013479 + Numeric. integr. density = 10.000000013491 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01810563 y = 2.81882817 z = 0.00000000 + x = -0.01810601 y = 2.81882634 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723523800638 -0.872483578897 0.000000000000 - -0.872483578897 2.638957711191 0.000000000000 - 0.000000000000 0.000000000000 6.362481511828 - + 3.723526546852 -0.872480913814 0.000000000000 + -0.872480913814 2.638954416927 0.000000000000 + 0.000000000000 0.000000000000 6.362480963779 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46749,6 +247769,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -46761,7 +248573,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46780,14 +248592,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46800,7 +248612,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46815,7 +248627,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -46831,52 +248643,88 @@ task dft optimize - Time after variat. SCF: 1573.0 - Time prior to 1st pass: 1573.0 - Local filesystem for scratch_dir + Time after variat. SCF: 263.7 + Time prior to 1st pass: 263.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148333 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299878 -8.56D+01 3.56D-06 1.43D-07 1573.5 - d= 0,ls=0.0,diis 2 -76.4265300026 -1.48D-08 4.33D-07 2.40D-09 1574.0 - d= 0,ls=0.0,diis 3 -76.4265300029 -3.33D-10 2.09D-07 7.92D-11 1574.5 + d= 0,ls=0.0,diis 1 -76.4265299880 -8.56D+01 3.56D-06 1.43D-07 263.8 + d= 0,ls=0.0,diis 2 -76.4265300028 -1.48D-08 4.34D-07 2.41D-09 263.9 + d= 0,ls=0.0,diis 3 -76.4265300031 -3.33D-10 2.09D-07 7.93D-11 264.1 - Total DFT energy = -76.426530002889 - One electron energy = -123.077678857002 - Coulomb energy = 46.756237065354 - Exchange-Corr. energy = -9.295083690371 - Nuclear repulsion energy = 9.189995479130 + Total DFT energy = -76.426530003084 + One electron energy = -123.077678473740 + Coulomb energy = 46.756236858173 + Exchange-Corr. energy = -9.295083667785 + Nuclear repulsion energy = 9.189995280268 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01019890 y = -2.70288582 z = 0.00000000 + x = 0.01019986 y = -2.70288666 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.917374698789 -1.007535924809 0.000000000000 - -1.007535924809 5.610345744221 0.000000000000 - 0.000000000000 0.000000000000 2.130897329514 - + 4.917367614531 -1.007533993362 0.000000000000 + -1.007533993362 5.610352453564 0.000000000000 + 0.000000000000 0.000000000000 2.130898162336 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -46926,6 +248774,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -46938,7 +249541,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -46957,14 +249560,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -46979,7 +249582,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -46994,7 +249597,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47010,116 +249613,115 @@ task dft optimize - Time after variat. SCF: 1574.6 - Time prior to 1st pass: 1574.6 - Local filesystem for scratch_dir + Time after variat. SCF: 264.2 + Time prior to 1st pass: 264.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148333 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411146 -8.56D+01 2.41D-06 1.46D-07 1578.2 - d= 0,ls=0.0,diis 2 -76.4266411301 -1.55D-08 1.04D-06 6.66D-09 1581.7 - d= 0,ls=0.0,diis 3 -76.4266411302 -1.17D-10 3.42D-07 7.32D-09 1585.2 + d= 0,ls=0.0,diis 1 -76.4266411149 -8.56D+01 2.41D-06 1.46D-07 264.6 + d= 0,ls=0.0,diis 2 -76.4266411304 -1.55D-08 1.04D-06 6.66D-09 265.0 + d= 0,ls=0.0,diis 3 -76.4266411305 -1.16D-10 3.43D-07 7.32D-09 265.4 - Total DFT energy = -76.426641130189 - One electron energy = -123.079401031891 - Coulomb energy = 46.758201800626 - Exchange-Corr. energy = -9.295437378055 - Nuclear repulsion energy = 9.189995479130 + Total DFT energy = -76.426641130525 + One electron energy = -123.079400762110 + Coulomb energy = 46.758201722750 + Exchange-Corr. energy = -9.295437371433 + Nuclear repulsion energy = 9.189995280268 Numeric. integr. density = 10.000000013824 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.01019890 y = -2.70288582 z = 0.00000000 + x = 0.01019986 y = -2.70288666 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.917374698789 -1.007535924809 0.000000000000 - -1.007535924809 5.610345744221 0.000000000000 - 0.000000000000 0.000000000000 2.130897329514 + 4.917367614531 -1.007533993362 0.000000000000 + -1.007533993362 5.610352453564 0.000000000000 + 0.000000000000 0.000000000000 2.130898162336 - BSSE error = 0.000115800420 - Supermolecular energy = -152.860112690523 - Corrected energy = -152.859996890103 + BSSE error = 0.000115800438 + Supermolecular energy = -152.860112690537 + Corrected energy = -152.859996890099 Line search: step= 1.00 grad=-1.1D-08 hess= 1.5D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 9 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06575944 1.52429506 0.00000000 - 2 H 1.0000 0.81416316 1.89735189 0.00000000 - 3 H 1.0000 0.05826566 0.56802138 0.00000000 - 4 O 8.0000 0.05799409 -1.39277318 0.00000000 - 5 H 1.0000 -0.41197960 -1.72813964 -0.76372342 - 6 H 1.0000 -0.41197960 -1.72813964 0.76372342 - + 1 O 8.0000 -0.06575971 1.52429398 0.00000000 + 2 H 1.0000 0.81416216 1.89735253 0.00000000 + 3 H 1.0000 0.05826743 0.56802064 0.00000000 + 4 O 8.0000 0.05799473 -1.39277379 0.00000000 + 5 H 1.0000 -0.41198017 -1.72813874 -0.76372336 + 6 H 1.0000 -0.41198017 -1.72813874 0.76372336 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897305606 + + Effective nuclear repulsion energy (a.u.) 36.5897339375 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0258008465 0.1157817222 0.0000000000 - + -0.0257959507 0.1157592616 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47169,6 +249771,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -47182,12 +250576,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47206,14 +250600,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47226,7 +250620,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47241,7 +250635,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47257,70 +250651,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1585.2 - Time prior to 1st pass: 1585.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 265.7 + Time prior to 1st pass: 265.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148333 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126913 -1.89D+02 1.31D-07 7.36D-11 1587.4 - d= 0,ls=0.0,diis 2 -152.8601126913 -3.48D-11 3.14D-08 9.69D-11 1589.6 + d= 0,ls=0.0,diis 1 -152.8601126913 -1.89D+02 1.32D-07 7.37D-11 266.1 + d= 0,ls=0.0,diis 2 -152.8601126914 -7.76D-11 3.14D-08 9.71D-11 266.4 - Total DFT energy = -152.860112691339 - One electron energy = -282.595681992232 - Coulomb energy = 111.745536669864 - Exchange-Corr. energy = -18.599697929611 - Nuclear repulsion energy = 36.589730560640 + Total DFT energy = -152.860112691356 + One electron energy = -282.595688533052 + Coulomb energy = 111.745539857581 + Exchange-Corr. energy = -18.599697953434 + Nuclear repulsion energy = 36.589733937548 - Numeric. integr. density = 19.999999998572 + Numeric. integr. density = 19.999999998570 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00395336 y = 0.05797117 z = 0.00000000 + x = -0.00395307 y = 0.05796984 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205811032624 -0.472588320742 0.000000000000 - -0.472588320742 8.256518006304 0.000000000000 - 0.000000000000 0.000000000000 283.065505925433 + 283.205707263398 -0.472517516488 0.000000000000 + -0.472517516488 8.256522102780 0.000000000000 + 0.000000000000 0.000000000000 283.065407460418 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47369,7 +250762,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -47388,14 +251573,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47408,7 +251593,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47423,7 +251608,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47432,12 +251617,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -47449,39 +251634,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124267 2.880500 0.000000 0.000031 -0.000026 0.000000 - 2 H 1.538545 3.585475 0.000000 -0.000007 0.000016 0.000000 - 3 H 0.110106 1.073405 0.000000 -0.000018 0.000119 0.000000 - 4 O 0.109593 -2.631960 0.000000 -0.000007 -0.000090 0.000000 - 5 H -0.778529 -3.265710 -1.443228 0.000000 -0.000010 0.000002 - 6 H -0.778529 -3.265710 1.443228 0.000000 -0.000010 -0.000002 - + 1 O -0.124268 2.880498 0.000000 0.000031 -0.000026 0.000000 + 2 H 1.538543 3.585476 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.110109 1.073403 0.000000 -0.000018 0.000119 0.000000 + 4 O 0.109594 -2.631961 0.000000 -0.000006 -0.000090 0.000000 + 5 H -0.778530 -3.265709 -1.443228 0.000000 -0.000010 0.000002 + 6 H -0.778530 -3.265709 1.443228 0.000000 -0.000010 -0.000002 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06575944 1.52429506 0.00000000 - 2 H 1.0000 0.81416316 1.89735189 0.00000000 - 3 H 1.0000 0.05826566 0.56802138 0.00000000 - + 1 O 8.0000 -0.06575971 1.52429398 0.00000000 + 2 H 1.0000 0.81416216 1.89735253 0.00000000 + 3 H 1.0000 0.05826743 0.56802064 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -47490,26 +251675,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05799409 -1.39277318 0.00000000 - 2 H 1.0000 -0.41197960 -1.72813964 -0.76372342 - 3 H 1.0000 -0.41197960 -1.72813964 0.76372342 - + 1 O 8.0000 0.05799473 -1.39277379 0.00000000 + 2 H 1.0000 -0.41198017 -1.72813874 -0.76372336 + 3 H 1.0000 -0.41198017 -1.72813874 0.76372336 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -47518,12 +251703,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47573,6 +251758,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -47585,7 +252562,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47604,14 +252581,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47624,7 +252601,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47639,7 +252616,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47655,46 +252632,45 @@ task dft optimize - Time after variat. SCF: 1598.8 - Time prior to 1st pass: 1598.8 - Local filesystem for scratch_dir + Time after variat. SCF: 268.1 + Time prior to 1st pass: 268.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148333 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745881 -8.56D+01 1.31D-08 2.11D-12 1599.4 - d= 0,ls=0.0,diis 2 -76.4264745881 -2.56D-13 6.85D-09 2.17D-12 1599.9 + d= 0,ls=0.0,diis 1 -76.4264745894 -8.56D+01 1.31D-08 2.12D-12 268.3 + d= 0,ls=0.0,diis 2 -76.4264745894 -7.11D-14 6.87D-09 2.18D-12 268.4 - Total DFT energy = -76.426474588063 - One electron energy = -123.034317821216 - Coulomb energy = 46.734613488579 - Exchange-Corr. energy = -9.292514304300 - Nuclear repulsion energy = 9.165744048874 + Total DFT energy = -76.426474589381 + One electron energy = -123.034318448650 + Coulomb energy = 46.734613787470 + Exchange-Corr. energy = -9.292514342148 + Nuclear repulsion energy = 9.165744413946 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01810563 y = 2.81882817 z = 0.00000000 + x = -0.01810601 y = 2.81882634 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723523800638 -0.872483578897 0.000000000000 - -0.872483578897 2.638957711191 0.000000000000 - 0.000000000000 0.000000000000 6.362481511828 + 3.723526546852 -0.872480913814 0.000000000000 + -0.872480913814 2.638954416927 0.000000000000 + 0.000000000000 0.000000000000 6.362480963779 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47743,7 +252719,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -47762,14 +253530,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47782,7 +253550,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47797,7 +253565,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47806,12 +253574,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -47822,22 +253590,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124267 2.880500 0.000000 0.000445 0.008023 -0.000000 - 2 H 1.538545 3.585475 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.110106 1.073405 0.000000 0.000591 -0.008077 0.000000 - + 1 O -0.124268 2.880498 0.000000 0.000445 0.008023 -0.000000 + 2 H 1.538543 3.585476 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.110109 1.073403 0.000000 0.000591 -0.008077 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -47887,6 +253655,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -47899,7 +254459,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -47918,14 +254478,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -47940,7 +254500,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -47955,7 +254515,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -47971,46 +254531,45 @@ task dft optimize - Time after variat. SCF: 1601.5 - Time prior to 1st pass: 1601.5 - Local filesystem for scratch_dir + Time after variat. SCF: 268.9 + Time prior to 1st pass: 268.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148333 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903886 -8.56D+01 3.39D-08 4.42D-12 1605.1 - d= 0,ls=0.0,diis 2 -76.4265903886 -8.67D-13 8.05D-09 4.76D-12 1608.6 + d= 0,ls=0.0,diis 1 -76.4265903899 -8.56D+01 3.40D-08 4.44D-12 269.3 + d= 0,ls=0.0,diis 2 -76.4265903899 -2.13D-13 8.07D-09 4.79D-12 269.7 - Total DFT energy = -76.426590388613 - One electron energy = -123.036128335451 - Coulomb energy = 46.736668160871 - Exchange-Corr. energy = -9.292874262908 - Nuclear repulsion energy = 9.165744048874 + Total DFT energy = -76.426590389949 + One electron energy = -123.036128944056 + Coulomb energy = 46.736668438351 + Exchange-Corr. energy = -9.292874298190 + Nuclear repulsion energy = 9.165744413946 - Numeric. integr. density = 10.000000013480 + Numeric. integr. density = 10.000000013491 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01810563 y = 2.81882817 z = 0.00000000 + x = -0.01810601 y = 2.81882634 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723523800638 -0.872483578897 0.000000000000 - -0.872483578897 2.638957711191 0.000000000000 - 0.000000000000 0.000000000000 6.362481511828 + 3.723526546852 -0.872480913814 0.000000000000 + -0.872480913814 2.638954416927 0.000000000000 + 0.000000000000 0.000000000000 6.362480963779 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48059,7 +254618,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -48078,14 +255429,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48100,7 +255451,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48115,7 +255466,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48124,12 +255475,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -48140,25 +255491,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124267 2.880500 0.000000 0.000469 0.008006 0.000000 - 2 H 1.538545 3.585475 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.110106 1.073405 0.000000 0.000586 -0.008006 -0.000000 - 4 bqO 0.109593 -2.631960 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778529 -3.265710 -1.443228 0.000000 -0.000004 0.000001 - 6 bqH -0.778529 -3.265710 1.443228 0.000000 -0.000004 -0.000001 - + 1 O -0.124268 2.880498 0.000000 0.000469 0.008006 -0.000000 + 2 H 1.538543 3.585476 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.110109 1.073403 0.000000 0.000586 -0.008006 -0.000000 + 4 bqO 0.109594 -2.631961 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778530 -3.265709 -1.443228 0.000000 -0.000004 0.000001 + 6 bqH -0.778530 -3.265709 1.443228 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.46 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.46 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48202,6 +255553,2695 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 271.5 + Time prior to 1st pass: 271.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300031 -8.56D+01 7.02D-08 9.26D-12 271.7 + d= 0,ls=0.0,diis 2 -76.4265300031 -1.12D-12 2.20D-08 2.21D-12 271.8 + + + Total DFT energy = -76.426530003100 + One electron energy = -123.077679155589 + Coulomb energy = 46.756237634136 + Exchange-Corr. energy = -9.295083761915 + Nuclear repulsion energy = 9.189995280268 + + Numeric. integr. density = 10.000000012909 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.01019986 y = -2.70288666 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.917367614531 -1.007533993362 0.000000000000 + -1.007533993362 5.610352453564 0.000000000000 + 0.000000000000 0.000000000000 2.130898162336 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109594 -2.631961 0.000000 0.000175 0.000125 0.000000 + 2 H -0.778530 -3.265709 -1.443228 -0.000087 -0.000062 -0.001225 + 3 H -0.778530 -3.265709 1.443228 -0.000087 -0.000062 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -48220,321 +258260,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1623.1 - Time prior to 1st pass: 1623.1 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148333 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300029 -8.56D+01 7.01D-08 9.25D-12 1623.7 - d= 0,ls=0.0,diis 2 -76.4265300029 -9.81D-13 2.20D-08 2.21D-12 1624.2 - - - Total DFT energy = -76.426530002909 - One electron energy = -123.077679538776 - Coulomb energy = 46.756237841231 - Exchange-Corr. energy = -9.295083784494 - Nuclear repulsion energy = 9.189995479130 - - Numeric. integr. density = 10.000000012910 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.01019890 y = -2.70288582 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.917374698789 -1.007535924809 0.000000000000 - -1.007535924809 5.610345744221 0.000000000000 - 0.000000000000 0.000000000000 2.130897329514 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.109593 -2.631960 0.000000 0.000175 0.000125 0.000000 - 2 H -0.778529 -3.265710 -1.443228 -0.000087 -0.000062 -0.001225 - 3 H -0.778529 -3.265710 1.443228 -0.000087 -0.000062 0.001225 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -48553,14 +258279,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48575,7 +258301,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48590,7 +258316,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48606,46 +258332,45 @@ task dft optimize - Time after variat. SCF: 1625.8 - Time prior to 1st pass: 1625.8 - Local filesystem for scratch_dir + Time after variat. SCF: 272.3 + Time prior to 1st pass: 272.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148333 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411308 -8.56D+01 1.38D-07 6.20D-11 1629.4 - d= 0,ls=0.0,diis 2 -76.4266411308 -2.98D-12 3.24D-08 7.82D-11 1633.0 + d= 0,ls=0.0,diis 1 -76.4266411311 -8.56D+01 1.38D-07 6.21D-11 272.8 + d= 0,ls=0.0,diis 2 -76.4266411311 -3.01D-12 3.24D-08 7.84D-11 273.2 - Total DFT energy = -76.426641130787 - One electron energy = -123.079241724953 - Coulomb energy = 46.758020363825 - Exchange-Corr. energy = -9.295415248789 - Nuclear repulsion energy = 9.189995479130 + Total DFT energy = -76.426641131125 + One electron energy = -123.079241361273 + Coulomb energy = 46.758020178995 + Exchange-Corr. energy = -9.295415229114 + Nuclear repulsion energy = 9.189995280268 Numeric. integr. density = 10.000000013824 - Total iterative time = 7.1s + Total iterative time = 0.9s center of mass -------------- - x = 0.01019890 y = -2.70288582 z = 0.00000000 + x = 0.01019986 y = -2.70288666 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.917374698789 -1.007535924809 0.000000000000 - -1.007535924809 5.610345744221 0.000000000000 - 0.000000000000 0.000000000000 2.130897329514 + 4.917367614531 -1.007533993362 0.000000000000 + -1.007533993362 5.610352453564 0.000000000000 + 0.000000000000 0.000000000000 2.130898162336 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48694,7 +258419,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -48713,14 +259230,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48735,7 +259252,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48750,7 +259267,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48759,12 +259276,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -48775,19 +259292,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124267 2.880500 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538545 3.585475 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.110106 1.073405 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109593 -2.631960 0.000000 0.000163 0.000122 0.000000 - 5 H -0.778529 -3.265710 -1.443228 -0.000085 -0.000081 -0.001218 - 6 H -0.778529 -3.265710 1.443228 -0.000085 -0.000081 0.001218 - + 1 bqO -0.124268 2.880498 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538543 3.585476 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.110109 1.073403 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.109594 -2.631961 0.000000 0.000163 0.000122 0.000000 + 5 H -0.778530 -3.265709 -1.443228 -0.000085 -0.000081 -0.001218 + 6 H -0.778530 -3.265709 1.443228 -0.000085 -0.000081 0.001218 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -48795,24 +259312,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124267 2.880500 0.000000 0.000009 -0.000019 -0.000000 - 2 H 1.538545 3.585475 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.110106 1.073405 0.000000 -0.000012 0.000027 0.000000 - 4 O 0.109593 -2.631960 0.000000 0.000009 -0.000034 0.000000 - 5 H -0.778529 -3.265710 -1.443228 -0.000002 0.000013 -0.000006 - 6 H -0.778529 -3.265710 1.443228 -0.000002 0.000013 0.000006 - - + 1 O -0.124268 2.880498 0.000000 0.000009 -0.000019 0.000000 + 2 H 1.538543 3.585476 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.110109 1.073403 0.000000 -0.000012 0.000027 0.000000 + 4 O 0.109594 -2.631961 0.000000 0.000009 -0.000034 0.000000 + 5 H -0.778530 -3.265709 -1.443228 -0.000002 0.000013 -0.000006 + 6 H -0.778530 -3.265709 1.443228 -0.000002 0.000013 0.000006 - BSSE error = 0.000115800550 - Supermolecular energy = -152.860112691339 - Corrected energy = -152.859996890790 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115800567 + Supermolecular energy = -152.860112691356 + Corrected energy = -152.859996890789 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -152.85999689 2.5D-09 0.00002 0.00001 0.00011 0.00019 1647.7 +@ 9 -152.85999689 2.5D-09 0.00002 0.00001 0.00011 0.00019 274.9 ok @@ -48821,7 +259338,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -48829,29 +259346,29 @@ task dft optimize 3 Stretch 3 4 1.96079 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.60227 0.00000 - 7 Bend 2 1 3 105.58547 0.00000 - 8 Bend 3 4 5 110.50908 -0.00001 - 9 Bend 3 4 6 110.50908 -0.00001 - 10 Bend 5 4 6 105.82275 0.00001 - 11 Torsion 1 3 4 5 58.39557 -0.00000 - 12 Torsion 1 3 4 6 -58.39557 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.60211 0.00000 + 7 Bend 2 1 3 105.58546 0.00000 + 8 Bend 3 4 5 110.50900 -0.00001 + 9 Bend 3 4 6 110.50900 -0.00001 + 10 Bend 5 4 6 105.82274 0.00001 + 11 Torsion 1 3 4 5 58.39551 -0.00000 + 12 Torsion 1 3 4 6 -58.39551 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -48901,6 +259418,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -48914,12 +260223,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -48938,14 +260247,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -48958,7 +260267,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -48973,7 +260282,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -48989,90 +260298,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1647.8 - Time prior to 1st pass: 1647.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 275.1 + Time prior to 1st pass: 275.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148333 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126727 -1.89D+02 2.47D-06 1.56D-07 1650.0 - d= 0,ls=0.0,diis 2 -152.8601126891 -1.63D-08 1.06D-06 7.79D-09 1652.1 - d= 0,ls=0.0,diis 3 -152.8601126891 -6.42D-11 3.64D-07 8.97D-09 1654.3 + d= 0,ls=0.0,diis 1 -152.8601126727 -1.89D+02 2.47D-06 1.56D-07 275.5 + d= 0,ls=0.0,diis 2 -152.8601126890 -1.63D-08 1.06D-06 7.81D-09 275.8 + d= 0,ls=0.0,diis 3 -152.8601126891 -6.39D-11 3.64D-07 8.98D-09 276.2 - Total DFT energy = -152.860112689123 - One electron energy = -282.595837030897 - Coulomb energy = 111.745697231401 - Exchange-Corr. energy = -18.599712418071 - Nuclear repulsion energy = 36.589739528444 + Total DFT energy = -152.860112689094 + One electron energy = -282.595843266276 + Coulomb energy = 111.745700277625 + Exchange-Corr. energy = -18.599712441848 + Nuclear repulsion energy = 36.589742741405 - Numeric. integr. density = 19.999999998598 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00400777 y = 0.05809484 z = 0.00000000 + x = -0.00400749 y = 0.05809362 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205870088143 -0.481370641001 0.000000000000 - -0.481370641001 8.255817873653 0.000000000000 - 0.000000000000 0.000000000000 283.064862966115 - - + 283.205771547218 -0.481303930289 0.000000000000 + -0.481303930289 8.255821743441 0.000000000000 + 0.000000000000 0.000000000000 283.064769471512 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06574023 1.52436492 0.00000000 - 2 H 1.0000 0.81422108 1.89733016 0.00000000 - 3 H 1.0000 0.05818827 0.56807771 0.00000000 - + 1 O 8.0000 -0.06574049 1.52436392 0.00000000 + 2 H 1.0000 0.81422017 1.89733071 0.00000000 + 3 H 1.0000 0.05818988 0.56807702 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -49081,26 +260389,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05790568 -1.39268575 0.00000000 - 2 H 1.0000 -0.41193526 -1.72823558 -0.76372350 - 3 H 1.0000 -0.41193526 -1.72823558 0.76372350 - + 1 O 8.0000 0.05790629 -1.39268630 0.00000000 + 2 H 1.0000 -0.41193579 -1.72823474 -0.76372345 + 3 H 1.0000 -0.41193579 -1.72823474 0.76372345 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -49109,12 +260417,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49164,6 +260472,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -49176,7 +261276,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49195,14 +261295,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49215,7 +261315,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -49230,7 +261330,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -49246,52 +261346,51 @@ task dft optimize - Time after variat. SCF: 1654.3 - Time prior to 1st pass: 1654.3 - Local filesystem for scratch_dir + Time after variat. SCF: 276.3 + Time prior to 1st pass: 276.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148312 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745727 -8.56D+01 9.78D-07 2.04D-08 1654.9 - d= 0,ls=0.0,diis 2 -76.4264745750 -2.25D-09 1.65D-07 2.90D-10 1655.4 - d= 0,ls=0.0,diis 3 -76.4264745750 -4.71D-11 4.66D-08 8.88D-12 1655.9 + d= 0,ls=0.0,diis 1 -76.4264745739 -8.56D+01 9.80D-07 2.05D-08 276.5 + d= 0,ls=0.0,diis 2 -76.4264745762 -2.26D-09 1.65D-07 2.91D-10 276.6 + d= 0,ls=0.0,diis 3 -76.4264745762 -4.64D-11 4.67D-08 8.91D-12 276.7 - Total DFT energy = -76.426474575012 - One electron energy = -123.034307158937 - Coulomb energy = 46.734605720034 - Exchange-Corr. energy = -9.292513391660 - Nuclear repulsion energy = 9.165740255551 + Total DFT energy = -76.426474576236 + One electron energy = -123.034307745818 + Coulomb energy = 46.734605998140 + Exchange-Corr. energy = -9.292513426982 + Nuclear repulsion energy = 9.165740598425 - Numeric. integr. density = 10.000000012046 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01807545 y = 2.81894907 z = 0.00000000 + x = -0.01807580 y = 2.81894737 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723346301423 -0.872586353704 0.000000000000 - -0.872586353704 2.639140064203 0.000000000000 - 0.000000000000 0.000000000000 6.362486365627 - + 3.723348742240 -0.872583904682 0.000000000000 + -0.872583904682 2.639137107015 0.000000000000 + 0.000000000000 0.000000000000 6.362485849256 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49341,6 +261440,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -49353,7 +262244,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49372,14 +262263,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49394,7 +262285,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -49409,7 +262300,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -49425,52 +262316,51 @@ task dft optimize - Time after variat. SCF: 1655.9 - Time prior to 1st pass: 1655.9 - Local filesystem for scratch_dir + Time after variat. SCF: 276.8 + Time prior to 1st pass: 276.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148312 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903743 -8.56D+01 1.36D-06 2.61D-08 1659.5 - d= 0,ls=0.0,diis 2 -76.4265903769 -2.62D-09 3.67D-07 1.23D-09 1663.0 - d= 0,ls=0.0,diis 3 -76.4265903769 -2.88D-12 1.38D-07 1.54D-09 1666.5 + d= 0,ls=0.0,diis 1 -76.4265903756 -8.56D+01 1.36D-06 2.62D-08 277.3 + d= 0,ls=0.0,diis 2 -76.4265903782 -2.63D-09 3.68D-07 1.23D-09 277.7 + d= 0,ls=0.0,diis 3 -76.4265903782 -2.79D-12 1.38D-07 1.54D-09 278.1 - Total DFT energy = -76.426590376946 - One electron energy = -123.036044661113 - Coulomb energy = 46.736577231889 - Exchange-Corr. energy = -9.292863203273 - Nuclear repulsion energy = 9.165740255551 + Total DFT energy = -76.426590378185 + One electron energy = -123.036045121339 + Coulomb energy = 46.736577365789 + Exchange-Corr. energy = -9.292863221060 + Nuclear repulsion energy = 9.165740598425 - Numeric. integr. density = 10.000000013481 + Numeric. integr. density = 10.000000013492 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01807545 y = 2.81894907 z = 0.00000000 + x = -0.01807580 y = 2.81894737 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723346301423 -0.872586353704 0.000000000000 - -0.872586353704 2.639140064203 0.000000000000 - 0.000000000000 0.000000000000 6.362486365627 - + 3.723348742240 -0.872583904682 0.000000000000 + -0.872583904682 2.639137107015 0.000000000000 + 0.000000000000 0.000000000000 6.362485849256 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49520,6 +262410,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -49532,7 +263214,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49551,14 +263233,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49571,7 +263253,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -49586,7 +263268,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -49602,52 +263284,51 @@ task dft optimize - Time after variat. SCF: 1666.6 - Time prior to 1st pass: 1666.6 - Local filesystem for scratch_dir + Time after variat. SCF: 278.2 + Time prior to 1st pass: 278.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148302 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299895 -8.56D+01 3.37D-06 1.29D-07 1667.1 - d= 0,ls=0.0,diis 2 -76.4265300028 -1.33D-08 4.12D-07 2.17D-09 1667.6 - d= 0,ls=0.0,diis 3 -76.4265300031 -3.00D-10 1.98D-07 7.88D-11 1668.1 + d= 0,ls=0.0,diis 1 -76.4265299897 -8.56D+01 3.38D-06 1.29D-07 278.3 + d= 0,ls=0.0,diis 2 -76.4265300030 -1.33D-08 4.12D-07 2.17D-09 278.4 + d= 0,ls=0.0,diis 3 -76.4265300033 -3.00D-10 1.98D-07 7.89D-11 278.6 - Total DFT energy = -76.426530003108 - One electron energy = -123.077684322692 - Coulomb energy = 46.756234567051 - Exchange-Corr. energy = -9.295083354952 - Nuclear repulsion energy = 9.190003107485 + Total DFT energy = -76.426530003273 + One electron energy = -123.077683954634 + Coulomb energy = 46.756234364464 + Exchange-Corr. energy = -9.295083332829 + Nuclear repulsion energy = 9.190002919725 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012909 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.01005992 y = -2.70275939 z = 0.00000000 + x = 0.01006082 y = -2.70276013 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918162088474 -1.007802110118 0.000000000000 - -1.007802110118 5.609549240919 0.000000000000 - 0.000000000000 0.000000000000 2.130886333712 - + 4.918155527756 -1.007800348327 0.000000000000 + -1.007800348327 5.609555428503 0.000000000000 + 0.000000000000 0.000000000000 2.130887137112 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49697,6 +263378,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -49709,7 +264182,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49728,14 +264201,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49750,7 +264223,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -49765,7 +264238,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -49781,116 +264254,115 @@ task dft optimize - Time after variat. SCF: 1668.2 - Time prior to 1st pass: 1668.2 - Local filesystem for scratch_dir + Time after variat. SCF: 278.7 + Time prior to 1st pass: 278.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148302 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411030 -8.56D+01 2.29D-06 1.31D-07 1671.8 - d= 0,ls=0.0,diis 2 -76.4266411170 -1.40D-08 9.81D-07 5.91D-09 1675.3 - d= 0,ls=0.0,diis 3 -76.4266411171 -1.09D-10 3.22D-07 6.46D-09 1678.8 + d= 0,ls=0.0,diis 1 -76.4266411033 -8.56D+01 2.29D-06 1.32D-07 279.2 + d= 0,ls=0.0,diis 2 -76.4266411173 -1.40D-08 9.82D-07 5.91D-09 279.6 + d= 0,ls=0.0,diis 3 -76.4266411174 -1.08D-10 3.23D-07 6.47D-09 280.0 - Total DFT energy = -76.426641117123 - One electron energy = -123.079403803199 - Coulomb energy = 46.758196224523 - Exchange-Corr. energy = -9.295436645932 - Nuclear repulsion energy = 9.190003107485 + Total DFT energy = -76.426641117424 + One electron energy = -123.079403543020 + Coulomb energy = 46.758196144855 + Exchange-Corr. energy = -9.295436638985 + Nuclear repulsion energy = 9.190002919725 Numeric. integr. density = 10.000000013833 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.01005992 y = -2.70275939 z = 0.00000000 + x = 0.01006082 y = -2.70276013 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918162088474 -1.007802110118 0.000000000000 - -1.007802110118 5.609549240919 0.000000000000 - 0.000000000000 0.000000000000 2.130886333712 + 4.918155527756 -1.007800348327 0.000000000000 + -1.007800348327 5.609555428503 0.000000000000 + 0.000000000000 0.000000000000 2.130887137112 - BSSE error = 0.000115801934 - Supermolecular energy = -152.860112689123 - Corrected energy = -152.859996887190 + BSSE error = 0.000115801949 + Supermolecular energy = -152.860112689094 + Corrected energy = -152.859996887144 Line search: step= 1.00 grad=-1.0D-08 hess= 1.4D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 10 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06574023 1.52436492 0.00000000 - 2 H 1.0000 0.81422108 1.89733016 0.00000000 - 3 H 1.0000 0.05818827 0.56807771 0.00000000 - 4 O 8.0000 0.05790568 -1.39268575 0.00000000 - 5 H 1.0000 -0.41193526 -1.72823558 -0.76372350 - 6 H 1.0000 -0.41193526 -1.72823558 0.76372350 - + 1 O 8.0000 -0.06574049 1.52436392 0.00000000 + 2 H 1.0000 0.81422017 1.89733071 0.00000000 + 3 H 1.0000 0.05818988 0.56807702 0.00000000 + 4 O 8.0000 0.05790629 -1.39268630 0.00000000 + 5 H 1.0000 -0.41193579 -1.72823474 -0.76372345 + 6 H 1.0000 -0.41193579 -1.72823474 0.76372345 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897395284 + + Effective nuclear repulsion energy (a.u.) 36.5897427414 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0267161289 0.1178623513 0.0000000000 - + -0.0267115116 0.1178418249 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -49940,6 +264412,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -49953,12 +265217,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -49977,14 +265241,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -49997,7 +265261,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50012,7 +265276,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50028,70 +265292,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1678.9 - Time prior to 1st pass: 1678.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 280.3 + Time prior to 1st pass: 280.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148302 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126898 -1.89D+02 1.26D-07 6.73D-11 1681.1 - d= 0,ls=0.0,diis 2 -152.8601126899 -3.96D-11 3.00D-08 8.88D-11 1683.2 + d= 0,ls=0.0,diis 1 -152.8601126898 -1.89D+02 1.26D-07 6.74D-11 280.6 + d= 0,ls=0.0,diis 2 -152.8601126898 -3.27D-11 3.00D-08 8.90D-11 281.0 - Total DFT energy = -152.860112689859 - One electron energy = -282.595733131415 - Coulomb energy = 111.745579762163 - Exchange-Corr. energy = -18.599698849050 - Nuclear repulsion energy = 36.589739528444 + Total DFT energy = -152.860112689829 + One electron energy = -282.595739353332 + Coulomb energy = 111.745582793830 + Exchange-Corr. energy = -18.599698871732 + Nuclear repulsion energy = 36.589742741405 - Numeric. integr. density = 19.999999998598 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00400777 y = 0.05809484 z = 0.00000000 + x = -0.00400749 y = 0.05809362 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205870088143 -0.481370641001 0.000000000000 - -0.481370641001 8.255817873653 0.000000000000 - 0.000000000000 0.000000000000 283.064862966115 + 283.205771547218 -0.481303930289 0.000000000000 + -0.481303930289 8.255821743441 0.000000000000 + 0.000000000000 0.000000000000 283.064769471512 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50140,7 +265403,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -50159,14 +266214,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50179,7 +266234,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50194,7 +266249,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50203,12 +266258,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -50220,39 +266275,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124231 2.880632 0.000000 0.000030 -0.000025 0.000000 - 2 H 1.538655 3.585434 0.000000 -0.000007 0.000016 0.000000 - 3 H 0.109960 1.073511 0.000000 -0.000017 0.000118 0.000000 - 4 O 0.109426 -2.631794 0.000000 -0.000007 -0.000088 0.000000 - 5 H -0.778445 -3.265892 -1.443228 0.000001 -0.000011 0.000003 - 6 H -0.778445 -3.265892 1.443228 0.000001 -0.000011 -0.000003 - + 1 O -0.124232 2.880630 0.000000 0.000030 -0.000025 0.000000 + 2 H 1.538653 3.585435 0.000000 -0.000007 0.000016 0.000000 + 3 H 0.109963 1.073510 0.000000 -0.000017 0.000118 0.000000 + 4 O 0.109427 -2.631795 0.000000 -0.000007 -0.000088 0.000000 + 5 H -0.778446 -3.265890 -1.443228 0.000001 -0.000011 0.000003 + 6 H -0.778446 -3.265890 1.443228 0.000001 -0.000011 -0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06574023 1.52436492 0.00000000 - 2 H 1.0000 0.81422108 1.89733016 0.00000000 - 3 H 1.0000 0.05818827 0.56807771 0.00000000 - + 1 O 8.0000 -0.06574049 1.52436392 0.00000000 + 2 H 1.0000 0.81422017 1.89733071 0.00000000 + 3 H 1.0000 0.05818988 0.56807702 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -50261,26 +266316,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05790568 -1.39268575 0.00000000 - 2 H 1.0000 -0.41193526 -1.72823558 -0.76372350 - 3 H 1.0000 -0.41193526 -1.72823558 0.76372350 - + 1 O 8.0000 0.05790629 -1.39268630 0.00000000 + 2 H 1.0000 -0.41193579 -1.72823474 -0.76372345 + 3 H 1.0000 -0.41193579 -1.72823474 0.76372345 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -50289,12 +266344,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50344,6 +266399,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -50356,7 +267203,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -50375,14 +267222,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50395,7 +267242,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50410,7 +267257,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50426,46 +267273,45 @@ task dft optimize - Time after variat. SCF: 1692.4 - Time prior to 1st pass: 1692.4 - Local filesystem for scratch_dir + Time after variat. SCF: 282.6 + Time prior to 1st pass: 282.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148302 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745750 -8.56D+01 8.44D-09 9.43D-13 1692.9 - d= 0,ls=0.0,diis 2 -76.4264745750 0.00D+00 3.55D-09 2.44D-13 1693.4 + d= 0,ls=0.0,diis 1 -76.4264745762 -8.56D+01 8.45D-09 9.44D-13 282.8 + d= 0,ls=0.0,diis 2 -76.4264745762 -6.11D-13 3.54D-09 2.41D-13 282.9 - Total DFT energy = -76.426474575014 - One electron energy = -123.034306910865 - Coulomb energy = 46.734605436204 - Exchange-Corr. energy = -9.292513355904 - Nuclear repulsion energy = 9.165740255551 + Total DFT energy = -76.426474576238 + One electron energy = -123.034307499219 + Coulomb energy = 46.734605715981 + Exchange-Corr. energy = -9.292513391425 + Nuclear repulsion energy = 9.165740598425 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012052 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01807545 y = 2.81894907 z = 0.00000000 + x = -0.01807580 y = 2.81894737 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723346301423 -0.872586353704 0.000000000000 - -0.872586353704 2.639140064203 0.000000000000 - 0.000000000000 0.000000000000 6.362486365627 + 3.723348742240 -0.872583904682 0.000000000000 + -0.872583904682 2.639137107015 0.000000000000 + 0.000000000000 0.000000000000 6.362485849256 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50514,7 +267360,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -50533,14 +268171,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50553,7 +268191,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50568,7 +268206,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50577,12 +268215,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -50593,22 +268231,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124231 2.880632 0.000000 0.000446 0.008024 -0.000000 - 2 H 1.538655 3.585434 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.109960 1.073511 0.000000 0.000591 -0.008078 0.000000 - + 1 O -0.124232 2.880630 0.000000 0.000446 0.008024 -0.000000 + 2 H 1.538653 3.585435 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.109963 1.073510 0.000000 0.000591 -0.008078 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50658,6 +268296,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -50670,7 +269100,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -50689,14 +269119,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50711,7 +269141,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50726,7 +269156,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50742,46 +269172,45 @@ task dft optimize - Time after variat. SCF: 1695.1 - Time prior to 1st pass: 1695.1 - Local filesystem for scratch_dir + Time after variat. SCF: 283.4 + Time prior to 1st pass: 283.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148302 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903771 -8.56D+01 3.30D-08 4.17D-12 1698.7 - d= 0,ls=0.0,diis 2 -76.4265903771 1.55D-12 7.81D-09 4.47D-12 1702.2 + d= 0,ls=0.0,diis 1 -76.4265903783 -8.56D+01 3.31D-08 4.19D-12 283.9 + d= 0,ls=0.0,diis 2 -76.4265903783 1.14D-13 7.83D-09 4.49D-12 284.3 - Total DFT energy = -76.426590377070 - One electron energy = -123.036121390755 - Coulomb energy = 46.736664623187 - Exchange-Corr. energy = -9.292873865053 - Nuclear repulsion energy = 9.165740255551 + Total DFT energy = -76.426590378309 + One electron energy = -123.036121961643 + Coulomb energy = 46.736664883102 + Exchange-Corr. energy = -9.292873898194 + Nuclear repulsion energy = 9.165740598425 - Numeric. integr. density = 10.000000013481 + Numeric. integr. density = 10.000000013492 - Total iterative time = 7.1s + Total iterative time = 0.9s center of mass -------------- - x = -0.01807545 y = 2.81894907 z = 0.00000000 + x = -0.01807580 y = 2.81894737 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723346301423 -0.872586353704 0.000000000000 - -0.872586353704 2.639140064203 0.000000000000 - 0.000000000000 0.000000000000 6.362486365627 + 3.723348742240 -0.872583904682 0.000000000000 + -0.872583904682 2.639137107015 0.000000000000 + 0.000000000000 0.000000000000 6.362485849256 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50830,7 +269259,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -50849,14 +270070,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -50871,7 +270092,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -50886,7 +270107,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -50895,12 +270116,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -50911,25 +270132,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124231 2.880632 0.000000 0.000469 0.008007 -0.000000 - 2 H 1.538655 3.585434 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.109960 1.073511 0.000000 0.000586 -0.008007 0.000000 - 4 bqO 0.109426 -2.631794 0.000000 -0.000004 -0.000053 0.000000 - 5 bqH -0.778445 -3.265892 -1.443228 0.000000 -0.000004 0.000001 - 6 bqH -0.778445 -3.265892 1.443228 0.000000 -0.000004 -0.000001 - + 1 O -0.124232 2.880630 0.000000 0.000469 0.008007 -0.000000 + 2 H 1.538653 3.585435 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.109963 1.073510 0.000000 0.000586 -0.008007 -0.000000 + 4 bqO 0.109427 -2.631795 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778446 -3.265890 -1.443228 0.000000 -0.000004 0.000001 + 6 bqH -0.778446 -3.265890 1.443228 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.39 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.39 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -50979,6 +270200,2695 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 286.2 + Time prior to 1st pass: 286.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265300033 -8.56D+01 7.21D-08 1.60D-11 286.3 + d= 0,ls=0.0,diis 2 -76.4265300033 -4.55D-13 2.22D-08 1.49D-11 286.4 + + + Total DFT energy = -76.426530003288 + One electron energy = -123.077682197048 + Coulomb energy = 46.756232363428 + Exchange-Corr. energy = -9.295083089393 + Nuclear repulsion energy = 9.190002919725 + + Numeric. integr. density = 10.000000012909 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.01006082 y = -2.70276013 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.918155527756 -1.007800348327 0.000000000000 + -1.007800348327 5.609555428503 0.000000000000 + 0.000000000000 0.000000000000 2.130887137112 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.109427 -2.631795 0.000000 0.000174 0.000124 0.000000 + 2 H -0.778446 -3.265890 -1.443228 -0.000087 -0.000062 -0.001225 + 3 H -0.778446 -3.265890 1.443228 -0.000087 -0.000062 0.001225 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -50991,321 +272901,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1716.7 - Time prior to 1st pass: 1716.7 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148302 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300031 -8.56D+01 7.20D-08 1.60D-11 1717.3 - d= 0,ls=0.0,diis 2 -76.4265300031 -1.71D-13 2.22D-08 1.49D-11 1717.8 - - - Total DFT energy = -76.426530003118 - One electron energy = -123.077682566543 - Coulomb energy = 46.756232567653 - Exchange-Corr. energy = -9.295083111713 - Nuclear repulsion energy = 9.190003107485 - - Numeric. integr. density = 10.000000012906 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.01005992 y = -2.70275939 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.918162088474 -1.007802110118 0.000000000000 - -1.007802110118 5.609549240919 0.000000000000 - 0.000000000000 0.000000000000 2.130886333712 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.109426 -2.631794 0.000000 0.000174 0.000124 0.000000 - 2 H -0.778445 -3.265892 -1.443228 -0.000087 -0.000062 -0.001225 - 3 H -0.778445 -3.265892 1.443228 -0.000087 -0.000062 0.001225 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -51324,14 +272920,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -51346,7 +272942,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -51361,7 +272957,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -51377,46 +272973,45 @@ task dft optimize - Time after variat. SCF: 1719.4 - Time prior to 1st pass: 1719.4 - Local filesystem for scratch_dir + Time after variat. SCF: 286.9 + Time prior to 1st pass: 286.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148302 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411176 -8.56D+01 1.32D-07 5.68D-11 1723.0 - d= 0,ls=0.0,diis 2 -76.4266411177 -3.40D-12 3.11D-08 7.21D-11 1726.5 + d= 0,ls=0.0,diis 1 -76.4266411180 -8.56D+01 1.32D-07 5.69D-11 287.4 + d= 0,ls=0.0,diis 2 -76.4266411180 -2.32D-12 3.11D-08 7.22D-11 287.8 - Total DFT energy = -76.426641117652 - One electron energy = -123.079254446081 - Coulomb energy = 46.758026119730 - Exchange-Corr. energy = -9.295415898787 - Nuclear repulsion energy = 9.190003107485 + Total DFT energy = -76.426641117954 + One electron energy = -123.079254101631 + Coulomb energy = 46.758025944078 + Exchange-Corr. energy = -9.295415880126 + Nuclear repulsion energy = 9.190002919725 Numeric. integr. density = 10.000000013833 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.01005992 y = -2.70275939 z = 0.00000000 + x = 0.01006082 y = -2.70276013 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918162088474 -1.007802110118 0.000000000000 - -1.007802110118 5.609549240919 0.000000000000 - 0.000000000000 0.000000000000 2.130886333712 + 4.918155527756 -1.007800348327 0.000000000000 + -1.007800348327 5.609555428503 0.000000000000 + 0.000000000000 0.000000000000 2.130887137112 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51465,7 +273060,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -51484,14 +273871,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -51506,7 +273893,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -51521,7 +273908,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -51530,12 +273917,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -51546,19 +273933,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124231 2.880632 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538655 3.585434 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109960 1.073511 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109426 -2.631794 0.000000 0.000162 0.000121 0.000000 - 5 H -0.778445 -3.265892 -1.443228 -0.000084 -0.000081 -0.001218 - 6 H -0.778445 -3.265892 1.443228 -0.000084 -0.000081 0.001218 - + 1 bqO -0.124232 2.880630 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538653 3.585435 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109963 1.073510 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.109427 -2.631795 0.000000 0.000162 0.000121 0.000000 + 5 H -0.778446 -3.265890 -1.443228 -0.000084 -0.000081 -0.001218 + 6 H -0.778446 -3.265890 1.443228 -0.000084 -0.000081 0.001218 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.52 | + | CPU | 0.01 | 0.75 | ---------------------------------------- - | WALL | 0.01 | 8.52 | + | WALL | 0.01 | 0.75 | ---------------------------------------- @@ -51566,24 +273953,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124231 2.880632 0.000000 0.000009 -0.000018 -0.000000 - 2 H 1.538655 3.585434 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.109960 1.073511 0.000000 -0.000011 0.000026 -0.000000 - 4 O 0.109426 -2.631794 0.000000 0.000008 -0.000032 -0.000000 - 5 H -0.778445 -3.265892 -1.443228 -0.000002 0.000012 -0.000005 - 6 H -0.778445 -3.265892 1.443228 -0.000002 0.000012 0.000005 - - + 1 O -0.124232 2.880630 0.000000 0.000009 -0.000018 0.000000 + 2 H 1.538653 3.585435 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.109963 1.073510 0.000000 -0.000011 0.000026 0.000000 + 4 O 0.109427 -2.631795 0.000000 0.000008 -0.000032 0.000000 + 5 H -0.778446 -3.265890 -1.443228 -0.000002 0.000012 -0.000005 + 6 H -0.778446 -3.265890 1.443228 -0.000002 0.000012 0.000005 - BSSE error = 0.000115802057 - Supermolecular energy = -152.860112689859 - Corrected energy = -152.859996887802 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115802072 + Supermolecular energy = -152.860112689829 + Corrected energy = -152.859996887757 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -152.85999689 3.0D-09 0.00002 0.00001 0.00011 0.00018 1741.1 +@ 10 -152.85999689 3.0D-09 0.00002 0.00001 0.00011 0.00018 289.6 ok @@ -51592,7 +273979,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -51600,29 +273987,29 @@ task dft optimize 3 Stretch 3 4 1.96076 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.60774 0.00000 - 7 Bend 2 1 3 105.58531 0.00000 - 8 Bend 3 4 5 110.52099 -0.00001 - 9 Bend 3 4 6 110.52099 -0.00001 - 10 Bend 5 4 6 105.82290 0.00001 - 11 Torsion 1 3 4 5 58.40290 -0.00000 - 12 Torsion 1 3 4 6 -58.40290 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.60760 0.00000 + 7 Bend 2 1 3 105.58530 0.00000 + 8 Bend 3 4 5 110.52091 -0.00001 + 9 Bend 3 4 6 110.52091 -0.00001 + 10 Bend 5 4 6 105.82288 0.00001 + 11 Torsion 1 3 4 5 58.40284 -0.00000 + 12 Torsion 1 3 4 6 -58.40284 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51672,6 +274059,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -51685,12 +274864,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -51709,14 +274888,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -51729,7 +274908,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -51744,7 +274923,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -51760,90 +274939,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1741.1 - Time prior to 1st pass: 1741.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 289.7 + Time prior to 1st pass: 289.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148302 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126728 -1.89D+02 2.33D-06 1.40D-07 1743.3 - d= 0,ls=0.0,diis 2 -152.8601126874 -1.46D-08 1.00D-06 7.01D-09 1745.5 - d= 0,ls=0.0,diis 3 -152.8601126875 -5.89D-11 3.46D-07 8.07D-09 1747.6 + d= 0,ls=0.0,diis 1 -152.8601126728 -1.89D+02 2.33D-06 1.40D-07 290.1 + d= 0,ls=0.0,diis 2 -152.8601126874 -1.46D-08 1.01D-06 7.02D-09 290.5 + d= 0,ls=0.0,diis 3 -152.8601126875 -5.52D-11 3.46D-07 8.08D-09 290.8 - Total DFT energy = -152.860112687466 - One electron energy = -282.595876054672 - Coulomb energy = 111.745730857953 - Exchange-Corr. energy = -18.599712019375 - Nuclear repulsion energy = 36.589744528628 + Total DFT energy = -152.860112687465 + One electron energy = -282.595881959721 + Coulomb energy = 111.745733743734 + Exchange-Corr. energy = -18.599712041878 + Nuclear repulsion energy = 36.589747570400 - Numeric. integr. density = 19.999999998653 + Numeric. integr. density = 19.999999998651 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00405894 y = 0.05821190 z = 0.00000000 + x = -0.00405868 y = 0.05821079 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205815569186 -0.489614685787 0.000000000000 - -0.489614685787 8.255168143350 0.000000000000 - 0.000000000000 0.000000000000 283.064146313131 - - + 283.205722322622 -0.489551962698 0.000000000000 + -0.489551962698 8.255171797166 0.000000000000 + 0.000000000000 0.000000000000 283.064057849671 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06572224 1.52443079 0.00000000 - 2 H 1.0000 0.81427630 1.89730874 0.00000000 - 3 H 1.0000 0.05811403 0.56813051 0.00000000 - + 1 O 8.0000 -0.06572248 1.52442987 0.00000000 + 2 H 1.0000 0.81427547 1.89730922 0.00000000 + 3 H 1.0000 0.05811547 0.56812988 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -51852,26 +275030,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05782260 -1.39260273 0.00000000 - 2 H 1.0000 -0.41189321 -1.72832572 -0.76372407 - 3 H 1.0000 -0.41189321 -1.72832572 0.76372407 - + 1 O 8.0000 0.05782317 -1.39260323 0.00000000 + 2 H 1.0000 -0.41189369 -1.72832493 -0.76372402 + 3 H 1.0000 -0.41189369 -1.72832493 0.76372402 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -51880,12 +275058,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -51935,6 +275113,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -51947,7 +275917,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -51966,14 +275936,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -51986,7 +275956,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52001,7 +275971,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52017,52 +275987,51 @@ task dft optimize - Time after variat. SCF: 1747.7 - Time prior to 1st pass: 1747.7 - Local filesystem for scratch_dir + Time after variat. SCF: 291.0 + Time prior to 1st pass: 291.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148282 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745585 -8.56D+01 9.34D-07 1.86D-08 1748.2 - d= 0,ls=0.0,diis 2 -76.4264745605 -2.05D-09 1.57D-07 2.64D-10 1748.7 - d= 0,ls=0.0,diis 3 -76.4264745606 -4.24D-11 4.46D-08 8.76D-12 1749.2 + d= 0,ls=0.0,diis 1 -76.4264745597 -8.56D+01 9.35D-07 1.87D-08 291.1 + d= 0,ls=0.0,diis 2 -76.4264745617 -2.06D-09 1.58D-07 2.65D-10 291.2 + d= 0,ls=0.0,diis 3 -76.4264745618 -4.16D-11 4.47D-08 8.80D-12 291.3 - Total DFT energy = -76.426474560562 - One electron energy = -123.034298853984 - Coulomb energy = 46.734603118328 - Exchange-Corr. energy = -9.292513106159 - Nuclear repulsion energy = 9.165734281253 + Total DFT energy = -76.426474561765 + One electron energy = -123.034299402756 + Coulomb energy = 46.734603377124 + Exchange-Corr. energy = -9.292513139121 + Nuclear repulsion energy = 9.165734602987 - Numeric. integr. density = 10.000000012047 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01804726 y = 2.81906294 z = 0.00000000 + x = -0.01804760 y = 2.81906137 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723178391171 -0.872685323279 0.000000000000 - -0.872685323279 2.639315872974 0.000000000000 - 0.000000000000 0.000000000000 6.362494264145 - + 3.723180555778 -0.872683075031 0.000000000000 + -0.872683075031 2.639313222369 0.000000000000 + 0.000000000000 0.000000000000 6.362493778148 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52112,6 +276081,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -52124,7 +276885,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -52143,14 +276904,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52165,7 +276926,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52180,7 +276941,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52196,52 +276957,51 @@ task dft optimize - Time after variat. SCF: 1749.2 - Time prior to 1st pass: 1749.2 - Local filesystem for scratch_dir + Time after variat. SCF: 291.5 + Time prior to 1st pass: 291.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148282 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903617 -8.56D+01 1.28D-06 2.37D-08 1752.8 - d= 0,ls=0.0,diis 2 -76.4265903641 -2.39D-09 3.47D-07 1.09D-09 1756.3 - d= 0,ls=0.0,diis 3 -76.4265903641 -2.94D-12 1.30D-07 1.36D-09 1759.8 + d= 0,ls=0.0,diis 1 -76.4265903629 -8.56D+01 1.28D-06 2.38D-08 291.9 + d= 0,ls=0.0,diis 2 -76.4265903653 -2.40D-09 3.47D-07 1.10D-09 292.3 + d= 0,ls=0.0,diis 3 -76.4265903653 -3.40D-12 1.30D-07 1.37D-09 292.7 - Total DFT energy = -76.426590364066 - One electron energy = -123.036038446130 - Coulomb energy = 46.736577011559 - Exchange-Corr. energy = -9.292863210749 - Nuclear repulsion energy = 9.165734281253 + Total DFT energy = -76.426590365288 + One electron energy = -123.036038879867 + Coulomb energy = 46.736577139372 + Exchange-Corr. energy = -9.292863227780 + Nuclear repulsion energy = 9.165734602987 - Numeric. integr. density = 10.000000013481 + Numeric. integr. density = 10.000000013494 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01804726 y = 2.81906294 z = 0.00000000 + x = -0.01804760 y = 2.81906137 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723178391171 -0.872685323279 0.000000000000 - -0.872685323279 2.639315872974 0.000000000000 - 0.000000000000 0.000000000000 6.362494264145 - + 3.723180555778 -0.872683075031 0.000000000000 + -0.872683075031 2.639313222369 0.000000000000 + 0.000000000000 0.000000000000 6.362493778148 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52291,6 +277051,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -52303,7 +277855,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -52322,14 +277874,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52342,7 +277894,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52357,7 +277909,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52373,52 +277925,51 @@ task dft optimize - Time after variat. SCF: 1759.9 - Time prior to 1st pass: 1759.9 - Local filesystem for scratch_dir + Time after variat. SCF: 292.8 + Time prior to 1st pass: 292.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148262 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299888 -8.56D+01 3.19D-06 1.15D-07 1760.4 - d= 0,ls=0.0,diis 2 -76.4265300007 -1.19D-08 3.88D-07 1.93D-09 1760.9 - d= 0,ls=0.0,diis 3 -76.4265300010 -2.67D-10 1.87D-07 6.36D-11 1761.4 + d= 0,ls=0.0,diis 1 -76.4265299890 -8.56D+01 3.19D-06 1.15D-07 293.0 + d= 0,ls=0.0,diis 2 -76.4265300008 -1.19D-08 3.89D-07 1.93D-09 293.1 + d= 0,ls=0.0,diis 3 -76.4265300011 -2.68D-10 1.87D-07 6.37D-11 293.2 - Total DFT energy = -76.426530000967 - One electron energy = -123.077696339835 - Coulomb energy = 46.756245912066 - Exchange-Corr. energy = -9.295084708917 - Nuclear repulsion energy = 9.190005135720 + Total DFT energy = -76.426530001106 + One electron energy = -123.077695989781 + Coulomb energy = 46.756245722182 + Exchange-Corr. energy = -9.295084688243 + Nuclear repulsion energy = 9.190004954736 Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00992939 y = -2.70263913 z = 0.00000000 + x = 0.00993024 y = -2.70263979 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918911298089 -1.008053618636 0.000000000000 - -1.008053618636 5.608803900494 0.000000000000 - 0.000000000000 0.000000000000 2.130877799178 - + 4.918905235380 -1.008052013173 0.000000000000 + -1.008052013173 5.608809606065 0.000000000000 + 0.000000000000 0.000000000000 2.130878571327 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52468,6 +278019,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -52480,7 +278823,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -52499,14 +278842,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52521,7 +278864,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52536,7 +278879,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52552,116 +278895,152 @@ task dft optimize - Time after variat. SCF: 1761.5 - Time prior to 1st pass: 1761.5 - Local filesystem for scratch_dir + Time after variat. SCF: 293.4 + Time prior to 1st pass: 293.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148262 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410899 -8.56D+01 2.16D-06 1.17D-07 1765.1 - d= 0,ls=0.0,diis 2 -76.4266411024 -1.25D-08 9.31D-07 5.32D-09 1768.6 - d= 0,ls=0.0,diis 3 -76.4266411025 -9.41D-11 3.06D-07 5.84D-09 1772.1 + d= 0,ls=0.0,diis 1 -76.4266410902 -8.56D+01 2.17D-06 1.17D-07 293.8 + d= 0,ls=0.0,diis 2 -76.4266411027 -1.25D-08 9.32D-07 5.33D-09 294.2 + d= 0,ls=0.0,diis 3 -76.4266411028 -9.46D-11 3.06D-07 5.85D-09 294.6 - Total DFT energy = -76.426641102496 - One electron energy = -123.079399158923 - Coulomb energy = 46.758188589954 - Exchange-Corr. energy = -9.295435669247 - Nuclear repulsion energy = 9.190005135720 + Total DFT energy = -76.426641102762 + One electron energy = -123.079398907226 + Coulomb energy = 46.758188512140 + Exchange-Corr. energy = -9.295435662412 + Nuclear repulsion energy = 9.190004954736 Numeric. integr. density = 10.000000013849 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00992939 y = -2.70263913 z = 0.00000000 + x = 0.00993024 y = -2.70263979 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918911298089 -1.008053618636 0.000000000000 - -1.008053618636 5.608803900494 0.000000000000 - 0.000000000000 0.000000000000 2.130877799178 + 4.918905235380 -1.008052013173 0.000000000000 + -1.008052013173 5.608809606065 0.000000000000 + 0.000000000000 0.000000000000 2.130878571327 - BSSE error = 0.000115803504 - Supermolecular energy = -152.860112687466 - Corrected energy = -152.859996883962 + BSSE error = 0.000115803523 + Supermolecular energy = -152.860112687465 + Corrected energy = -152.859996883942 Line search: step= 1.00 grad=-9.0D-09 hess= 1.3D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 11 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06572224 1.52443079 0.00000000 - 2 H 1.0000 0.81427630 1.89730874 0.00000000 - 3 H 1.0000 0.05811403 0.56813051 0.00000000 - 4 O 8.0000 0.05782260 -1.39260273 0.00000000 - 5 H 1.0000 -0.41189321 -1.72832572 -0.76372407 - 6 H 1.0000 -0.41189321 -1.72832572 0.76372407 - + 1 O 8.0000 -0.06572248 1.52442987 0.00000000 + 2 H 1.0000 0.81427547 1.89730922 0.00000000 + 3 H 1.0000 0.05811547 0.56812988 0.00000000 + 4 O 8.0000 0.05782317 -1.39260323 0.00000000 + 5 H 1.0000 -0.41189369 -1.72832493 -0.76372402 + 6 H 1.0000 -0.41189369 -1.72832493 0.76372402 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897445286 + + Effective nuclear repulsion energy (a.u.) 36.5897475704 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0275770668 0.1198318670 0.0000000000 - + -0.0275727215 0.1198131271 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52711,6 +279090,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -52724,12 +279858,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -52748,14 +279882,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52768,7 +279902,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52783,7 +279917,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52799,70 +279933,70 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1772.2 - Time prior to 1st pass: 1772.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 294.8 + Time prior to 1st pass: 294.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148262 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126881 -1.89D+02 1.18D-07 6.00D-11 1774.4 - d= 0,ls=0.0,diis 2 -152.8601126881 -1.44D-11 2.83D-08 7.91D-11 1776.5 + d= 0,ls=0.0,diis 1 -152.8601126881 -1.89D+02 1.19D-07 6.01D-11 295.2 + d= 0,ls=0.0,diis 2 -152.8601126881 -4.09D-11 2.83D-08 7.93D-11 295.6 - Total DFT energy = -152.860112688123 - One electron energy = -282.595776347776 - Coulomb energy = 111.745618119035 - Exchange-Corr. energy = -18.599698988009 - Nuclear repulsion energy = 36.589744528628 + Total DFT energy = -152.860112688127 + One electron energy = -282.595782237543 + Coulomb energy = 111.745620988131 + Exchange-Corr. energy = -18.599699009114 + Nuclear repulsion energy = 36.589747570400 - Numeric. integr. density = 19.999999998653 + Numeric. integr. density = 19.999999998651 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00405894 y = 0.05821190 z = 0.00000000 + x = -0.00405868 y = 0.05821079 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205815569186 -0.489614685787 0.000000000000 - -0.489614685787 8.255168143350 0.000000000000 - 0.000000000000 0.000000000000 283.064146313131 + 283.205722322622 -0.489551962698 0.000000000000 + -0.489551962698 8.255171797166 0.000000000000 + 0.000000000000 0.000000000000 283.064057849671 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -52911,7 +280045,798 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -52930,14 +280855,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -52950,7 +280875,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -52965,7 +280890,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -52974,12 +280899,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -52991,39 +280916,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124197 2.880756 0.000000 0.000030 -0.000024 0.000000 - 2 H 1.538759 3.585394 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109820 1.073611 0.000000 -0.000017 0.000117 0.000000 - 4 O 0.109269 -2.631638 0.000000 -0.000008 -0.000086 0.000000 - 5 H -0.778365 -3.266062 -1.443229 0.000001 -0.000011 0.000003 - 6 H -0.778365 -3.266062 1.443229 0.000001 -0.000011 -0.000003 - + 1 O -0.124197 2.880755 0.000000 0.000030 -0.000024 0.000000 + 2 H 1.538758 3.585395 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109822 1.073610 0.000000 -0.000017 0.000117 0.000000 + 4 O 0.109270 -2.631639 0.000000 -0.000008 -0.000086 0.000000 + 5 H -0.778366 -3.266061 -1.443229 0.000001 -0.000011 0.000003 + 6 H -0.778366 -3.266061 1.443229 0.000001 -0.000011 -0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06572224 1.52443079 0.00000000 - 2 H 1.0000 0.81427630 1.89730874 0.00000000 - 3 H 1.0000 0.05811403 0.56813051 0.00000000 - + 1 O 8.0000 -0.06572248 1.52442987 0.00000000 + 2 H 1.0000 0.81427547 1.89730922 0.00000000 + 3 H 1.0000 0.05811547 0.56812988 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -53032,26 +280957,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05782260 -1.39260273 0.00000000 - 2 H 1.0000 -0.41189321 -1.72832572 -0.76372407 - 3 H 1.0000 -0.41189321 -1.72832572 0.76372407 - + 1 O 8.0000 0.05782317 -1.39260323 0.00000000 + 2 H 1.0000 -0.41189369 -1.72832493 -0.76372402 + 3 H 1.0000 -0.41189369 -1.72832493 0.76372402 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -53060,12 +280985,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53115,6 +281040,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -53127,7 +281844,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -53146,14 +281863,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53166,7 +281883,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53181,7 +281898,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53197,46 +281914,45 @@ task dft optimize - Time after variat. SCF: 1785.7 - Time prior to 1st pass: 1785.7 - Local filesystem for scratch_dir + Time after variat. SCF: 297.3 + Time prior to 1st pass: 297.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148262 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745606 -8.56D+01 1.14D-08 1.63D-12 1786.2 - d= 0,ls=0.0,diis 2 -76.4264745606 -1.42D-13 5.93D-09 1.54D-12 1786.7 + d= 0,ls=0.0,diis 1 -76.4264745618 -8.56D+01 1.14D-08 1.63D-12 297.4 + d= 0,ls=0.0,diis 2 -76.4264745618 2.27D-13 5.94D-09 1.55D-12 297.5 - Total DFT energy = -76.426474560564 - One electron energy = -123.034299358003 - Coulomb energy = 46.734603690620 - Exchange-Corr. energy = -9.292513174434 - Nuclear repulsion energy = 9.165734281253 + Total DFT energy = -76.426474561766 + One electron energy = -123.034299907713 + Coulomb energy = 46.734603950481 + Exchange-Corr. energy = -9.292513207522 + Nuclear repulsion energy = 9.165734602987 - Numeric. integr. density = 10.000000012045 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01804726 y = 2.81906294 z = 0.00000000 + x = -0.01804760 y = 2.81906137 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723178391171 -0.872685323279 0.000000000000 - -0.872685323279 2.639315872974 0.000000000000 - 0.000000000000 0.000000000000 6.362494264145 + 3.723180555778 -0.872683075031 0.000000000000 + -0.872683075031 2.639313222369 0.000000000000 + 0.000000000000 0.000000000000 6.362493778148 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53285,7 +282001,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -53304,14 +282812,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53324,7 +282832,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53339,7 +282847,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53348,12 +282856,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -53364,22 +282872,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124197 2.880756 0.000000 0.000446 0.008026 0.000000 - 2 H 1.538759 3.585394 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.109820 1.073611 0.000000 0.000590 -0.008079 -0.000000 - + 1 O -0.124197 2.880755 0.000000 0.000446 0.008026 -0.000000 + 2 H 1.538758 3.585395 0.000000 -0.001036 0.000054 -0.000000 + 3 H 0.109822 1.073610 0.000000 0.000590 -0.008079 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53429,6 +282937,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -53441,7 +283741,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -53460,14 +283760,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53482,7 +283782,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53497,7 +283797,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53513,46 +283813,45 @@ task dft optimize - Time after variat. SCF: 1788.4 - Time prior to 1st pass: 1788.4 - Local filesystem for scratch_dir + Time after variat. SCF: 298.0 + Time prior to 1st pass: 298.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148262 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903642 -8.56D+01 3.15D-08 3.86D-12 1792.0 - d= 0,ls=0.0,diis 2 -76.4265903642 -7.53D-13 7.54D-09 4.19D-12 1795.5 + d= 0,ls=0.0,diis 1 -76.4265903654 -8.56D+01 3.16D-08 3.88D-12 298.5 + d= 0,ls=0.0,diis 2 -76.4265903654 -1.42D-13 7.56D-09 4.21D-12 298.9 - Total DFT energy = -76.426590364177 - One electron energy = -123.036110624723 - Coulomb energy = 46.736659219123 - Exchange-Corr. energy = -9.292873239831 - Nuclear repulsion energy = 9.165734281253 + Total DFT energy = -76.426590365398 + One electron energy = -123.036111159634 + Coulomb energy = 46.736659462150 + Exchange-Corr. energy = -9.292873270902 + Nuclear repulsion energy = 9.165734602987 - Numeric. integr. density = 10.000000013481 + Numeric. integr. density = 10.000000013494 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01804726 y = 2.81906294 z = 0.00000000 + x = -0.01804760 y = 2.81906137 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723178391171 -0.872685323279 0.000000000000 - -0.872685323279 2.639315872974 0.000000000000 - 0.000000000000 0.000000000000 6.362494264145 + 3.723180555778 -0.872683075031 0.000000000000 + -0.872683075031 2.639313222369 0.000000000000 + 0.000000000000 0.000000000000 6.362493778148 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53601,7 +283900,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -53620,14 +284711,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53642,7 +284733,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53657,7 +284748,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53666,12 +284757,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -53682,25 +284773,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124197 2.880756 0.000000 0.000470 0.008008 0.000000 - 2 H 1.538759 3.585394 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.109820 1.073611 0.000000 0.000585 -0.008008 -0.000000 - 4 bqO 0.109269 -2.631638 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778365 -3.266062 -1.443229 0.000000 -0.000004 0.000001 - 6 bqH -0.778365 -3.266062 1.443229 0.000000 -0.000004 -0.000001 - + 1 O -0.124197 2.880755 0.000000 0.000470 0.008008 -0.000000 + 2 H 1.538758 3.585395 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.109822 1.073610 0.000000 0.000585 -0.008008 -0.000000 + 4 bqO 0.109270 -2.631639 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778366 -3.266061 -1.443229 0.000000 -0.000004 0.000001 + 6 bqH -0.778366 -3.266061 1.443229 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.40 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.40 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53750,6 +284841,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -53762,7 +285645,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -53781,14 +285664,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53801,7 +285684,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53816,7 +285699,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53832,46 +285715,45 @@ task dft optimize - Time after variat. SCF: 1810.1 - Time prior to 1st pass: 1810.1 - Local filesystem for scratch_dir + Time after variat. SCF: 300.7 + Time prior to 1st pass: 300.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148262 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300010 -8.56D+01 6.29D-08 7.44D-12 1810.6 - d= 0,ls=0.0,diis 2 -76.4265300010 -4.12D-13 1.97D-08 1.80D-12 1811.1 + d= 0,ls=0.0,diis 1 -76.4265300011 -8.56D+01 6.29D-08 7.45D-12 300.8 + d= 0,ls=0.0,diis 2 -76.4265300011 -7.96D-13 1.97D-08 1.80D-12 300.9 - Total DFT energy = -76.426530000981 - One electron energy = -123.077696955917 - Coulomb energy = 46.756246613205 - Exchange-Corr. energy = -9.295084793988 - Nuclear repulsion energy = 9.190005135720 + Total DFT energy = -76.426530001119 + One electron energy = -123.077696605769 + Coulomb energy = 46.756246423213 + Exchange-Corr. energy = -9.295084773299 + Nuclear repulsion energy = 9.190004954736 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00992939 y = -2.70263913 z = 0.00000000 + x = 0.00993024 y = -2.70263979 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918911298089 -1.008053618636 0.000000000000 - -1.008053618636 5.608803900494 0.000000000000 - 0.000000000000 0.000000000000 2.130877799178 + 4.918905235380 -1.008052013173 0.000000000000 + -1.008052013173 5.608809606065 0.000000000000 + 0.000000000000 0.000000000000 2.130878571327 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -53920,7 +285802,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -53939,14 +286613,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -53959,7 +286633,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -53974,7 +286648,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -53983,12 +286657,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -53999,22 +286673,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.109269 -2.631638 0.000000 0.000173 0.000124 0.000000 - 2 H -0.778365 -3.266062 -1.443229 -0.000087 -0.000062 -0.001225 - 3 H -0.778365 -3.266062 1.443229 -0.000087 -0.000062 0.001225 - + 1 O 0.109270 -2.631639 0.000000 0.000173 0.000124 0.000000 + 2 H -0.778366 -3.266061 -1.443229 -0.000087 -0.000062 -0.001225 + 3 H -0.778366 -3.266061 1.443229 -0.000087 -0.000062 0.001225 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54064,6 +286738,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -54076,7 +287542,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -54095,14 +287561,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54117,7 +287583,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54132,7 +287598,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54148,46 +287614,45 @@ task dft optimize - Time after variat. SCF: 1812.8 - Time prior to 1st pass: 1812.8 - Local filesystem for scratch_dir + Time after variat. SCF: 301.4 + Time prior to 1st pass: 301.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148262 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266411030 -8.56D+01 1.24D-07 5.02D-11 1816.4 - d= 0,ls=0.0,diis 2 -76.4266411030 -8.81D-13 2.92D-08 6.35D-11 1819.9 + d= 0,ls=0.0,diis 1 -76.4266411032 -8.56D+01 1.24D-07 5.03D-11 301.9 + d= 0,ls=0.0,diis 2 -76.4266411032 -2.54D-12 2.92D-08 6.36D-11 302.3 - Total DFT energy = -76.426641102972 - One electron energy = -123.079256969261 - Coulomb energy = 46.758026648197 - Exchange-Corr. energy = -9.295415917629 - Nuclear repulsion energy = 9.190005135720 + Total DFT energy = -76.426641103240 + One electron energy = -123.079256636532 + Coulomb energy = 46.758026478085 + Exchange-Corr. energy = -9.295415899530 + Nuclear repulsion energy = 9.190004954736 Numeric. integr. density = 10.000000013849 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00992939 y = -2.70263913 z = 0.00000000 + x = 0.00993024 y = -2.70263979 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.918911298089 -1.008053618636 0.000000000000 - -1.008053618636 5.608803900494 0.000000000000 - 0.000000000000 0.000000000000 2.130877799178 + 4.918905235380 -1.008052013173 0.000000000000 + -1.008052013173 5.608809606065 0.000000000000 + 0.000000000000 0.000000000000 2.130878571327 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54236,7 +287701,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -54255,14 +288512,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54277,7 +288534,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54292,7 +288549,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54301,12 +288558,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -54317,19 +288574,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124197 2.880756 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538759 3.585394 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109820 1.073611 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109269 -2.631638 0.000000 0.000162 0.000121 0.000000 - 5 H -0.778365 -3.266062 -1.443229 -0.000084 -0.000081 -0.001218 - 6 H -0.778365 -3.266062 1.443229 -0.000084 -0.000081 0.001218 - + 1 bqO -0.124197 2.880755 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538758 3.585395 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109822 1.073610 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.109270 -2.631639 0.000000 0.000162 0.000121 0.000000 + 5 H -0.778366 -3.266061 -1.443229 -0.000084 -0.000081 -0.001218 + 6 H -0.778366 -3.266061 1.443229 -0.000084 -0.000081 0.001218 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -54337,24 +288594,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124197 2.880756 0.000000 0.000008 -0.000018 -0.000000 - 2 H 1.538759 3.585394 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.109820 1.073611 0.000000 -0.000010 0.000025 0.000000 - 4 O 0.109269 -2.631638 0.000000 0.000008 -0.000030 0.000000 - 5 H -0.778365 -3.266062 -1.443229 -0.000002 0.000012 -0.000005 - 6 H -0.778365 -3.266062 1.443229 -0.000002 0.000012 0.000005 - - + 1 O -0.124197 2.880755 0.000000 0.000008 -0.000018 0.000000 + 2 H 1.538758 3.585395 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.109822 1.073610 0.000000 -0.000010 0.000025 0.000000 + 4 O 0.109270 -2.631639 0.000000 0.000008 -0.000030 0.000000 + 5 H -0.778366 -3.266061 -1.443229 -0.000002 0.000012 -0.000005 + 6 H -0.778366 -3.266061 1.443229 -0.000002 0.000012 0.000005 - BSSE error = 0.000115803613 - Supermolecular energy = -152.860112688123 - Corrected energy = -152.859996884510 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115803632 + Supermolecular energy = -152.860112688127 + Corrected energy = -152.859996884495 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -152.85999688 3.3D-09 0.00002 0.00001 0.00010 0.00017 1834.6 +@ 11 -152.85999688 3.3D-09 0.00002 0.00001 0.00010 0.00017 304.0 ok @@ -54363,37 +288620,50 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 - 2 Stretch 1 3 0.96429 -0.00002 + 2 Stretch 1 3 0.96428 -0.00002 3 Stretch 3 4 1.96073 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.61302 0.00000 - 7 Bend 2 1 3 105.58515 0.00000 - 8 Bend 3 4 5 110.53219 -0.00001 - 9 Bend 3 4 6 110.53219 -0.00001 - 10 Bend 5 4 6 105.82305 0.00001 - 11 Torsion 1 3 4 5 58.40981 -0.00000 - 12 Torsion 1 3 4 6 -58.40981 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.61289 0.00000 + 7 Bend 2 1 3 105.58514 0.00000 + 8 Bend 3 4 5 110.53212 -0.00001 + 9 Bend 3 4 6 110.53212 -0.00001 + 10 Bend 5 4 6 105.82304 0.00001 + 11 Torsion 1 3 4 5 58.40976 -0.00000 + 12 Torsion 1 3 4 6 -58.40976 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54437,6 +288707,785 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -54456,12 +289505,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -54480,14 +289529,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54500,7 +289549,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54515,7 +289564,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54531,90 +289580,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1834.6 - Time prior to 1st pass: 1834.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 304.2 + Time prior to 1st pass: 304.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148262 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126719 -1.89D+02 2.22D-06 1.27D-07 1836.8 - d= 0,ls=0.0,diis 2 -152.8601126852 -1.33D-08 9.49D-07 6.29D-09 1839.0 - d= 0,ls=0.0,diis 3 -152.8601126852 -5.22D-11 3.26D-07 7.24D-09 1841.1 + d= 0,ls=0.0,diis 1 -152.8601126719 -1.89D+02 2.23D-06 1.27D-07 304.6 + d= 0,ls=0.0,diis 2 -152.8601126852 -1.33D-08 9.50D-07 6.30D-09 304.9 + d= 0,ls=0.0,diis 3 -152.8601126852 -5.24D-11 3.27D-07 7.25D-09 305.3 - Total DFT energy = -152.860112685234 - One electron energy = -282.595911400652 - Coulomb energy = 111.745759041216 - Exchange-Corr. energy = -18.599711753302 - Nuclear repulsion energy = 36.589751427504 + Total DFT energy = -152.860112685248 + One electron energy = -282.595917012947 + Coulomb energy = 111.745761783771 + Exchange-Corr. energy = -18.599711774722 + Nuclear repulsion energy = 36.589754318651 - Numeric. integr. density = 19.999999998632 + Numeric. integr. density = 19.999999998630 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00410733 y = 0.05832345 z = 0.00000000 + x = -0.00410709 y = 0.05832243 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205900233870 -0.497432897055 0.000000000000 - -0.497432897055 8.254547387477 0.000000000000 - 0.000000000000 0.000000000000 283.063609131895 - - + 283.205811749330 -0.497373910770 0.000000000000 + -0.497373910770 8.254550830352 0.000000000000 + 0.000000000000 0.000000000000 283.063525183494 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06570503 1.52449404 0.00000000 - 2 H 1.0000 0.81432932 1.89728733 0.00000000 - 3 H 1.0000 0.05804204 0.56818128 0.00000000 - + 1 O 8.0000 -0.06570525 1.52449319 0.00000000 + 2 H 1.0000 0.81432857 1.89728774 0.00000000 + 3 H 1.0000 0.05804335 0.56818070 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -54623,26 +289671,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05774385 -1.39252411 0.00000000 - 2 H 1.0000 -0.41185295 -1.72841133 -0.76372412 - 3 H 1.0000 -0.41185295 -1.72841133 0.76372412 - + 1 O 8.0000 0.05774438 -1.39252455 0.00000000 + 2 H 1.0000 -0.41185338 -1.72841060 -0.76372407 + 3 H 1.0000 -0.41185338 -1.72841060 0.76372407 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -54651,12 +289699,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54706,6 +289754,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -54718,7 +290558,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -54737,14 +290577,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54757,7 +290597,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54772,7 +290612,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54788,52 +290628,51 @@ task dft optimize - Time after variat. SCF: 1841.2 - Time prior to 1st pass: 1841.2 - Local filesystem for scratch_dir + Time after variat. SCF: 305.4 + Time prior to 1st pass: 305.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148241 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745468 -8.56D+01 9.04D-07 1.74D-08 1841.7 - d= 0,ls=0.0,diis 2 -76.4264745487 -1.92D-09 1.52D-07 2.47D-10 1842.2 - d= 0,ls=0.0,diis 3 -76.4264745487 -3.99D-11 4.30D-08 7.54D-12 1842.7 + d= 0,ls=0.0,diis 1 -76.4264745479 -8.56D+01 9.05D-07 1.75D-08 305.5 + d= 0,ls=0.0,diis 2 -76.4264745498 -1.93D-09 1.52D-07 2.48D-10 305.7 + d= 0,ls=0.0,diis 3 -76.4264745498 -3.96D-11 4.31D-08 7.57D-12 305.8 - Total DFT energy = -76.426474548714 - One electron energy = -123.034289358997 - Coulomb energy = 46.734596609271 - Exchange-Corr. energy = -9.292512344221 - Nuclear repulsion energy = 9.165730545234 + Total DFT energy = -76.426474549830 + One electron energy = -123.034289875150 + Coulomb energy = 46.734596852799 + Exchange-Corr. energy = -9.292512375302 + Nuclear repulsion energy = 9.165730847823 - Numeric. integr. density = 10.000000012046 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01802039 y = 2.81917219 z = 0.00000000 + x = -0.01802071 y = 2.81917074 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723014211803 -0.872780035813 0.000000000000 - -0.872780035813 2.639484832544 0.000000000000 - 0.000000000000 0.000000000000 6.362499044347 - + 3.723016129873 -0.872777968180 0.000000000000 + -0.872777968180 2.639482456069 0.000000000000 + 0.000000000000 0.000000000000 6.362498585943 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -54883,6 +290722,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -54895,7 +291526,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -54914,14 +291545,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -54936,7 +291567,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -54951,7 +291582,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -54967,52 +291598,51 @@ task dft optimize - Time after variat. SCF: 1842.8 - Time prior to 1st pass: 1842.8 - Local filesystem for scratch_dir + Time after variat. SCF: 305.9 + Time prior to 1st pass: 305.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148241 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903514 -8.56D+01 1.23D-06 2.21D-08 1846.3 - d= 0,ls=0.0,diis 2 -76.4265903536 -2.23D-09 3.36D-07 1.03D-09 1849.8 - d= 0,ls=0.0,diis 3 -76.4265903536 -3.18D-12 1.26D-07 1.29D-09 1853.3 + d= 0,ls=0.0,diis 1 -76.4265903525 -8.56D+01 1.23D-06 2.22D-08 306.3 + d= 0,ls=0.0,diis 2 -76.4265903548 -2.24D-09 3.36D-07 1.03D-09 306.7 + d= 0,ls=0.0,diis 3 -76.4265903548 -2.06D-12 1.27D-07 1.29D-09 307.1 - Total DFT energy = -76.426590353625 - One electron energy = -123.036033666591 - Coulomb energy = 46.736575871953 - Exchange-Corr. energy = -9.292863104220 - Nuclear repulsion energy = 9.165730545234 + Total DFT energy = -76.426590354758 + One electron energy = -123.036034078015 + Coulomb energy = 46.736575996230 + Exchange-Corr. energy = -9.292863120796 + Nuclear repulsion energy = 9.165730847823 - Numeric. integr. density = 10.000000013482 + Numeric. integr. density = 10.000000013493 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01802039 y = 2.81917219 z = 0.00000000 + x = -0.01802071 y = 2.81917074 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723014211803 -0.872780035813 0.000000000000 - -0.872780035813 2.639484832544 0.000000000000 - 0.000000000000 0.000000000000 6.362499044347 - + 3.723016129873 -0.872777968180 0.000000000000 + -0.872777968180 2.639482456069 0.000000000000 + 0.000000000000 0.000000000000 6.362498585943 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55020,12 +291650,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -55036,6 +291678,582 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55050,12 +292268,216 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -55074,7 +292496,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55093,14 +292515,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55113,7 +292535,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55128,7 +292550,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55144,52 +292566,76 @@ task dft optimize - Time after variat. SCF: 1853.4 - Time prior to 1st pass: 1853.4 - Local filesystem for scratch_dir + Time after variat. SCF: 307.3 + Time prior to 1st pass: 307.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148231 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299903 -8.56D+01 3.02D-06 1.04D-07 1853.9 - d= 0,ls=0.0,diis 2 -76.4265300010 -1.07D-08 3.69D-07 1.74D-09 1854.4 - d= 0,ls=0.0,diis 3 -76.4265300012 -2.40D-10 1.77D-07 6.33D-11 1854.9 + d= 0,ls=0.0,diis 1 -76.4265299905 -8.56D+01 3.03D-06 1.04D-07 307.4 + d= 0,ls=0.0,diis 2 -76.4265300012 -1.07D-08 3.69D-07 1.74D-09 307.5 + d= 0,ls=0.0,diis 3 -76.4265300014 -2.41D-10 1.78D-07 6.34D-11 307.6 - Total DFT energy = -76.426530001250 - One electron energy = -123.077701088411 - Coulomb energy = 46.756243579365 - Exchange-Corr. energy = -9.295084398089 - Nuclear repulsion energy = 9.190011905885 + Total DFT energy = -76.426530001421 + One electron energy = -123.077700752283 + Coulomb energy = 46.756243394512 + Exchange-Corr. energy = -9.295084377940 + Nuclear repulsion energy = 9.190011734290 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00980573 y = -2.70252528 z = 0.00000000 + x = 0.00980654 y = -2.70252587 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.919616977165 -1.008291241120 0.000000000000 - -1.008291241120 5.608089826304 0.000000000000 - 0.000000000000 0.000000000000 2.130868314017 - + 4.919611368374 -1.008289778479 0.000000000000 + -1.008289778479 5.608095084558 0.000000000000 + 0.000000000000 0.000000000000 2.130869056745 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55239,6 +292685,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -55251,7 +293464,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55270,14 +293483,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55292,7 +293505,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55307,7 +293520,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55323,116 +293536,115 @@ task dft optimize - Time after variat. SCF: 1855.0 - Time prior to 1st pass: 1855.0 - Local filesystem for scratch_dir + Time after variat. SCF: 307.8 + Time prior to 1st pass: 307.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148231 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410795 -8.56D+01 2.06D-06 1.06D-07 1858.6 - d= 0,ls=0.0,diis 2 -76.4266410908 -1.13D-08 8.78D-07 4.73D-09 1862.1 - d= 0,ls=0.0,diis 3 -76.4266410909 -8.73D-11 2.88D-07 5.16D-09 1865.6 + d= 0,ls=0.0,diis 1 -76.4266410798 -8.56D+01 2.06D-06 1.06D-07 308.2 + d= 0,ls=0.0,diis 2 -76.4266410911 -1.13D-08 8.79D-07 4.73D-09 308.6 + d= 0,ls=0.0,diis 3 -76.4266410912 -8.81D-11 2.88D-07 5.17D-09 309.0 - Total DFT energy = -76.426641090874 - One electron energy = -123.079401576435 - Coulomb energy = 46.758183594241 - Exchange-Corr. energy = -9.295435014565 - Nuclear repulsion energy = 9.190011905885 + Total DFT energy = -76.426641091159 + One electron energy = -123.079401333802 + Coulomb energy = 46.758183515916 + Exchange-Corr. energy = -9.295435007563 + Nuclear repulsion energy = 9.190011734290 - Numeric. integr. density = 10.000000013858 + Numeric. integr. density = 10.000000013859 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00980573 y = -2.70252528 z = 0.00000000 + x = 0.00980654 y = -2.70252587 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.919616977165 -1.008291241120 0.000000000000 - -1.008291241120 5.608089826304 0.000000000000 - 0.000000000000 0.000000000000 2.130868314017 + 4.919611368374 -1.008289778479 0.000000000000 + -1.008289778479 5.608095084558 0.000000000000 + 0.000000000000 0.000000000000 2.130869056745 - BSSE error = 0.000115804911 - Supermolecular energy = -152.860112685234 - Corrected energy = -152.859996880323 + BSSE error = 0.000115804928 + Supermolecular energy = -152.860112685248 + Corrected energy = -152.859996880320 Line search: step= 1.00 grad=-8.1D-09 hess= 1.2D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 12 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06570503 1.52449404 0.00000000 - 2 H 1.0000 0.81432932 1.89728733 0.00000000 - 3 H 1.0000 0.05804204 0.56818128 0.00000000 - 4 O 8.0000 0.05774385 -1.39252411 0.00000000 - 5 H 1.0000 -0.41185295 -1.72841133 -0.76372412 - 6 H 1.0000 -0.41185295 -1.72841133 0.76372412 - + 1 O 8.0000 -0.06570525 1.52449319 0.00000000 + 2 H 1.0000 0.81432857 1.89728774 0.00000000 + 3 H 1.0000 0.05804335 0.56818070 0.00000000 + 4 O 8.0000 0.05774438 -1.39252455 0.00000000 + 5 H 1.0000 -0.41185338 -1.72841060 -0.76372407 + 6 H 1.0000 -0.41185338 -1.72841060 0.76372407 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897514275 + + Effective nuclear repulsion energy (a.u.) 36.5897543187 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0283912337 0.1217085796 0.0000000000 - + -0.0283871474 0.1216914651 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55482,6 +293694,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -55495,12 +294499,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55519,14 +294523,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55539,7 +294543,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55554,7 +294558,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55570,70 +294574,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1865.7 - Time prior to 1st pass: 1865.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 309.2 + Time prior to 1st pass: 309.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148231 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126858 -1.89D+02 1.13D-07 5.48D-11 1867.9 - d= 0,ls=0.0,diis 2 -152.8601126858 -4.52D-12 2.70D-08 7.24D-11 1870.1 + d= 0,ls=0.0,diis 1 -152.8601126858 -1.89D+02 1.13D-07 5.49D-11 309.6 + d= 0,ls=0.0,diis 2 -152.8601126858 -4.84D-11 2.70D-08 7.26D-11 309.9 - Total DFT energy = -152.860112685828 - One electron energy = -282.595819553710 - Coulomb energy = 111.745655213656 - Exchange-Corr. energy = -18.599699773278 - Nuclear repulsion energy = 36.589751427504 + Total DFT energy = -152.860112685841 + One electron energy = -282.595825151143 + Coulomb energy = 111.745657939945 + Exchange-Corr. energy = -18.599699793293 + Nuclear repulsion energy = 36.589754318651 - Numeric. integr. density = 19.999999998632 + Numeric. integr. density = 19.999999998630 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00410733 y = 0.05832345 z = 0.00000000 + x = -0.00410709 y = 0.05832243 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205900233870 -0.497432897055 0.000000000000 - -0.497432897055 8.254547387477 0.000000000000 - 0.000000000000 0.000000000000 283.063609131895 + 283.205811749330 -0.497373910770 0.000000000000 + -0.497373910770 8.254550830352 0.000000000000 + 0.000000000000 0.000000000000 283.063525183494 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55682,7 +294685,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -55701,14 +295496,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55721,7 +295516,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55736,7 +295531,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55745,12 +295540,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -55762,39 +295557,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124165 2.880876 0.000000 0.000029 -0.000023 0.000000 - 2 H 1.538859 3.585353 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109684 1.073707 0.000000 -0.000016 0.000116 0.000000 - 4 O 0.109120 -2.631489 0.000000 -0.000009 -0.000085 0.000000 - 5 H -0.778289 -3.266224 -1.443229 0.000001 -0.000012 0.000003 - 6 H -0.778289 -3.266224 1.443229 0.000001 -0.000012 -0.000003 - + 1 O -0.124165 2.880874 0.000000 0.000029 -0.000023 0.000000 + 2 H 1.538858 3.585354 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109686 1.073706 0.000000 -0.000016 0.000116 0.000000 + 4 O 0.109121 -2.631490 0.000000 -0.000009 -0.000085 0.000000 + 5 H -0.778290 -3.266222 -1.443229 0.000001 -0.000012 0.000003 + 6 H -0.778290 -3.266222 1.443229 0.000001 -0.000012 -0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.00 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06570503 1.52449404 0.00000000 - 2 H 1.0000 0.81432932 1.89728733 0.00000000 - 3 H 1.0000 0.05804204 0.56818128 0.00000000 - + 1 O 8.0000 -0.06570525 1.52449319 0.00000000 + 2 H 1.0000 0.81432857 1.89728774 0.00000000 + 3 H 1.0000 0.05804335 0.56818070 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -55803,26 +295598,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05774385 -1.39252411 0.00000000 - 2 H 1.0000 -0.41185295 -1.72841133 -0.76372412 - 3 H 1.0000 -0.41185295 -1.72841133 0.76372412 - + 1 O 8.0000 0.05774438 -1.39252455 0.00000000 + 2 H 1.0000 -0.41185338 -1.72841060 -0.76372407 + 3 H 1.0000 -0.41185338 -1.72841060 0.76372407 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -55831,12 +295626,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -55886,6 +295681,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -55898,7 +296485,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -55917,14 +296504,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -55937,7 +296524,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -55952,7 +296539,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -55968,46 +296555,45 @@ task dft optimize - Time after variat. SCF: 1879.3 - Time prior to 1st pass: 1879.3 - Local filesystem for scratch_dir + Time after variat. SCF: 311.6 + Time prior to 1st pass: 311.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148231 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745487 -8.56D+01 7.75D-09 7.99D-13 1879.9 - d= 0,ls=0.0,diis 2 -76.4264745487 -1.85D-13 3.24D-09 1.99D-13 1880.4 + d= 0,ls=0.0,diis 1 -76.4264745498 -8.56D+01 7.76D-09 8.00D-13 311.7 + d= 0,ls=0.0,diis 2 -76.4264745498 4.97D-13 3.23D-09 1.97D-13 311.9 - Total DFT energy = -76.426474548715 - One electron energy = -123.034289134329 - Coulomb energy = 46.734596352193 - Exchange-Corr. energy = -9.292512311813 - Nuclear repulsion energy = 9.165730545234 + Total DFT energy = -76.426474549831 + One electron energy = -123.034289651837 + Coulomb energy = 46.734596597260 + Exchange-Corr. energy = -9.292512343077 + Nuclear repulsion energy = 9.165730847823 - Numeric. integr. density = 10.000000012045 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01802039 y = 2.81917219 z = 0.00000000 + x = -0.01802071 y = 2.81917074 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723014211803 -0.872780035813 0.000000000000 - -0.872780035813 2.639484832544 0.000000000000 - 0.000000000000 0.000000000000 6.362499044347 + 3.723016129873 -0.872777968180 0.000000000000 + -0.872777968180 2.639482456069 0.000000000000 + 0.000000000000 0.000000000000 6.362498585943 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56056,7 +296642,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -56075,14 +297453,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56095,7 +297473,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56110,7 +297488,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56119,12 +297497,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -56135,22 +297513,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124165 2.880876 0.000000 0.000446 0.008027 0.000000 - 2 H 1.538859 3.585353 0.000000 -0.001036 0.000054 -0.000000 - 3 H 0.109684 1.073707 0.000000 0.000590 -0.008080 0.000000 - + 1 O -0.124165 2.880874 0.000000 0.000446 0.008027 -0.000000 + 2 H 1.538858 3.585354 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109686 1.073706 0.000000 0.000590 -0.008080 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56200,6 +297578,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -56212,7 +298382,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -56231,14 +298401,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56253,7 +298423,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56268,7 +298438,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56284,46 +298454,45 @@ task dft optimize - Time after variat. SCF: 1882.0 - Time prior to 1st pass: 1882.0 - Local filesystem for scratch_dir + Time after variat. SCF: 312.4 + Time prior to 1st pass: 312.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148231 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903537 -8.56D+01 3.05D-08 3.61D-12 1885.6 - d= 0,ls=0.0,diis 2 -76.4265903537 2.70D-13 7.28D-09 3.90D-12 1889.1 + d= 0,ls=0.0,diis 1 -76.4265903549 -8.56D+01 3.06D-08 3.62D-12 312.8 + d= 0,ls=0.0,diis 2 -76.4265903549 -2.42D-13 7.30D-09 3.91D-12 313.2 - Total DFT energy = -76.426590353728 - One electron energy = -123.036103806052 - Coulomb energy = 46.736655756931 - Exchange-Corr. energy = -9.292872849841 - Nuclear repulsion energy = 9.165730545234 + Total DFT energy = -76.426590354863 + One electron energy = -123.036104308539 + Coulomb energy = 46.736655984906 + Exchange-Corr. energy = -9.292872879053 + Nuclear repulsion energy = 9.165730847823 - Numeric. integr. density = 10.000000013482 + Numeric. integr. density = 10.000000013493 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01802039 y = 2.81917219 z = 0.00000000 + x = -0.01802071 y = 2.81917074 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.723014211803 -0.872780035813 0.000000000000 - -0.872780035813 2.639484832544 0.000000000000 - 0.000000000000 0.000000000000 6.362499044347 + 3.723016129873 -0.872777968180 0.000000000000 + -0.872777968180 2.639482456069 0.000000000000 + 0.000000000000 0.000000000000 6.362498585943 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56372,7 +298541,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -56391,14 +299352,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56413,7 +299374,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56428,7 +299389,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56437,12 +299398,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -56453,25 +299414,38 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124165 2.880876 0.000000 0.000470 0.008009 0.000000 - 2 H 1.538859 3.585353 0.000000 -0.001051 0.000062 -0.000000 - 3 H 0.109684 1.073707 0.000000 0.000585 -0.008009 -0.000000 - 4 bqO 0.109120 -2.631489 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778289 -3.266224 -1.443229 0.000000 -0.000004 0.000001 - 6 bqH -0.778289 -3.266224 1.443229 0.000000 -0.000004 -0.000001 - + 1 O -0.124165 2.880874 0.000000 0.000470 0.008009 -0.000000 + 2 H 1.538858 3.585354 0.000000 -0.001051 0.000062 0.000000 + 3 H 0.109686 1.073706 0.000000 0.000585 -0.008009 -0.000000 + 4 bqO 0.109121 -2.631490 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778290 -3.266222 -1.443229 0.000000 -0.000004 0.000001 + 6 bqH -0.778290 -3.266222 1.443229 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56521,6 +299495,785 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -56533,7 +300286,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -56552,14 +300305,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56572,7 +300325,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56587,7 +300340,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56603,46 +300356,45 @@ task dft optimize - Time after variat. SCF: 1903.8 - Time prior to 1st pass: 1903.8 - Local filesystem for scratch_dir + Time after variat. SCF: 315.0 + Time prior to 1st pass: 315.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148231 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265300013 -8.56D+01 6.45D-08 1.28D-11 1904.3 - d= 0,ls=0.0,diis 2 -76.4265300013 -2.84D-13 1.99D-08 1.20D-11 1904.8 + d= 0,ls=0.0,diis 1 -76.4265300014 -8.56D+01 6.46D-08 1.28D-11 315.2 + d= 0,ls=0.0,diis 2 -76.4265300014 -5.54D-13 1.99D-08 1.20D-11 315.3 - Total DFT energy = -76.426530001261 - One electron energy = -123.077699514313 - Coulomb energy = 46.756241787248 - Exchange-Corr. energy = -9.295084180081 - Nuclear repulsion energy = 9.190011905885 + Total DFT energy = -76.426530001432 + One electron energy = -123.077699177031 + Coulomb energy = 46.756241601081 + Exchange-Corr. energy = -9.295084159772 + Nuclear repulsion energy = 9.190011734290 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00980573 y = -2.70252528 z = 0.00000000 + x = 0.00980654 y = -2.70252587 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.919616977165 -1.008291241120 0.000000000000 - -1.008291241120 5.608089826304 0.000000000000 - 0.000000000000 0.000000000000 2.130868314017 + 4.919611368374 -1.008289778479 0.000000000000 + -1.008289778479 5.608095084558 0.000000000000 + 0.000000000000 0.000000000000 2.130869056745 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56691,7 +300443,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -56710,14 +301254,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56730,7 +301274,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56745,7 +301289,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56754,12 +301298,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -56770,22 +301314,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.109120 -2.631489 0.000000 0.000172 0.000123 0.000000 - 2 H -0.778289 -3.266224 -1.443229 -0.000086 -0.000062 -0.001224 - 3 H -0.778289 -3.266224 1.443229 -0.000086 -0.000062 0.001224 - + 1 O 0.109121 -2.631490 0.000000 0.000172 0.000123 0.000000 + 2 H -0.778290 -3.266222 -1.443229 -0.000086 -0.000062 -0.001224 + 3 H -0.778290 -3.266222 1.443229 -0.000086 -0.000062 0.001224 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -56835,6 +301379,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -56847,7 +302183,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -56866,14 +302202,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -56888,7 +302224,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -56903,7 +302239,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -56919,46 +302255,45 @@ task dft optimize - Time after variat. SCF: 1906.5 - Time prior to 1st pass: 1906.5 - Local filesystem for scratch_dir + Time after variat. SCF: 315.8 + Time prior to 1st pass: 315.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148231 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410913 -8.56D+01 1.19D-07 4.60D-11 1910.1 - d= 0,ls=0.0,diis 2 -76.4266410913 -4.15D-12 2.80D-08 5.84D-11 1913.6 + d= 0,ls=0.0,diis 1 -76.4266410916 -8.56D+01 1.19D-07 4.60D-11 316.2 + d= 0,ls=0.0,diis 2 -76.4266410916 -2.06D-12 2.80D-08 5.85D-11 316.7 - Total DFT energy = -76.426641091297 - One electron energy = -123.079268226253 - Coulomb energy = 46.758031719909 - Exchange-Corr. energy = -9.295416490838 - Nuclear repulsion energy = 9.190011905885 + Total DFT energy = -76.426641091582 + One electron energy = -123.079267909914 + Coulomb energy = 46.758031557634 + Exchange-Corr. energy = -9.295416473591 + Nuclear repulsion energy = 9.190011734290 - Numeric. integr. density = 10.000000013858 + Numeric. integr. density = 10.000000013859 - Total iterative time = 7.2s + Total iterative time = 0.8s center of mass -------------- - x = 0.00980573 y = -2.70252528 z = 0.00000000 + x = 0.00980654 y = -2.70252587 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.919616977165 -1.008291241120 0.000000000000 - -1.008291241120 5.608089826304 0.000000000000 - 0.000000000000 0.000000000000 2.130868314017 + 4.919611368374 -1.008289778479 0.000000000000 + -1.008289778479 5.608095084558 0.000000000000 + 0.000000000000 0.000000000000 2.130869056745 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57007,7 +302342,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -57026,14 +303153,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57048,7 +303175,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57063,7 +303190,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57072,12 +303199,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -57088,19 +303215,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124165 2.880876 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538859 3.585353 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109684 1.073707 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.109120 -2.631489 0.000000 0.000161 0.000120 0.000000 - 5 H -0.778289 -3.266224 -1.443229 -0.000083 -0.000080 -0.001217 - 6 H -0.778289 -3.266224 1.443229 -0.000083 -0.000080 0.001217 - + 1 bqO -0.124165 2.880874 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538858 3.585354 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109686 1.073706 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.109121 -2.631490 0.000000 0.000161 0.000121 0.000000 + 5 H -0.778290 -3.266222 -1.443229 -0.000084 -0.000080 -0.001217 + 6 H -0.778290 -3.266222 1.443229 -0.000084 -0.000080 0.001217 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -57108,24 +303235,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124165 2.880876 0.000000 0.000008 -0.000017 -0.000000 - 2 H 1.538859 3.585353 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.109684 1.073707 0.000000 -0.000009 0.000023 0.000000 - 4 O 0.109120 -2.631489 0.000000 0.000007 -0.000029 -0.000000 - 5 H -0.778289 -3.266224 -1.443229 -0.000002 0.000011 -0.000005 - 6 H -0.778289 -3.266224 1.443229 -0.000002 0.000011 0.000005 - - + 1 O -0.124165 2.880874 0.000000 0.000008 -0.000017 0.000000 + 2 H 1.538858 3.585354 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.109686 1.073706 0.000000 -0.000009 0.000023 0.000000 + 4 O 0.109121 -2.631490 0.000000 0.000007 -0.000029 0.000000 + 5 H -0.778290 -3.266222 -1.443229 -0.000002 0.000011 -0.000005 + 6 H -0.778290 -3.266222 1.443229 -0.000002 0.000011 0.000005 - BSSE error = 0.000115805013 - Supermolecular energy = -152.860112685828 - Corrected energy = -152.859996880814 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115805032 + Supermolecular energy = -152.860112685841 + Corrected energy = -152.859996880809 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -152.85999688 3.7D-09 0.00002 0.00001 0.00010 0.00016 1928.3 +@ 12 -152.85999688 3.7D-09 0.00002 0.00001 0.00010 0.00016 318.4 ok @@ -57134,7 +303261,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -57142,44 +303269,29 @@ task dft optimize 3 Stretch 3 4 1.96071 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.61817 0.00000 - 7 Bend 2 1 3 105.58499 0.00000 - 8 Bend 3 4 5 110.54281 -0.00001 - 9 Bend 3 4 6 110.54281 -0.00001 - 10 Bend 5 4 6 105.82318 0.00000 - 11 Torsion 1 3 4 5 58.41636 -0.00000 - 12 Torsion 1 3 4 6 -58.41636 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.61806 0.00000 + 7 Bend 2 1 3 105.58498 0.00000 + 8 Bend 3 4 5 110.54274 -0.00001 + 9 Bend 3 4 6 110.54274 -0.00001 + 10 Bend 5 4 6 105.82316 0.00000 + 11 Torsion 1 3 4 5 58.41631 -0.00000 + 12 Torsion 1 3 4 6 -58.41631 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57204,10 +303316,817 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -57227,12 +304146,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57251,14 +304170,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57271,7 +304190,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57286,7 +304205,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57302,90 +304221,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1928.4 - Time prior to 1st pass: 1928.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 318.6 + Time prior to 1st pass: 318.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148231 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126710 -1.89D+02 2.10D-06 1.13D-07 1930.6 - d= 0,ls=0.0,diis 2 -152.8601126828 -1.19D-08 9.02D-07 5.66D-09 1932.8 - d= 0,ls=0.0,diis 3 -152.8601126829 -4.61D-11 3.10D-07 6.51D-09 1934.9 + d= 0,ls=0.0,diis 1 -152.8601126710 -1.89D+02 2.11D-06 1.13D-07 319.0 + d= 0,ls=0.0,diis 2 -152.8601126829 -1.19D-08 9.02D-07 5.67D-09 319.3 + d= 0,ls=0.0,diis 3 -152.8601126829 -4.68D-11 3.10D-07 6.52D-09 319.7 - Total DFT energy = -152.860112682871 - One electron energy = -282.595944353319 - Coulomb energy = 111.745787997675 - Exchange-Corr. energy = -18.599711395004 - Nuclear repulsion energy = 36.589755067778 + Total DFT energy = -152.860112682926 + One electron energy = -282.595949669425 + Coulomb energy = 111.745790596308 + Exchange-Corr. energy = -18.599711415274 + Nuclear repulsion energy = 36.589757805466 - Numeric. integr. density = 19.999999998602 + Numeric. integr. density = 19.999999998601 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00415285 y = 0.05842901 z = 0.00000000 + x = -0.00415262 y = 0.05842808 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205882732399 -0.504775090236 0.000000000000 - -0.504775090236 8.253970821474 0.000000000000 - 0.000000000000 0.000000000000 283.063004455522 - - + 283.205798985445 -0.504719711718 0.000000000000 + -0.504719711718 8.253974063944 0.000000000000 + 0.000000000000 0.000000000000 283.062924999348 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06568890 1.52455366 0.00000000 - 2 H 1.0000 0.81437977 1.89726638 0.00000000 - 3 H 1.0000 0.05797316 0.56822887 0.00000000 - + 1 O 8.0000 -0.06568911 1.52455288 0.00000000 + 2 H 1.0000 0.81437909 1.89726673 0.00000000 + 3 H 1.0000 0.05797435 0.56822833 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -57394,26 +304312,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05766982 -1.39244947 0.00000000 - 2 H 1.0000 -0.41181479 -1.72849178 -0.76372460 - 3 H 1.0000 -0.41181479 -1.72849178 0.76372460 - + 1 O 8.0000 0.05767032 -1.39244987 0.00000000 + 2 H 1.0000 -0.41181519 -1.72849110 -0.76372455 + 3 H 1.0000 -0.41181519 -1.72849110 0.76372455 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -57422,12 +304340,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57477,6 +304395,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -57489,7 +305199,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57508,14 +305218,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57528,7 +305238,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57543,7 +305253,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57559,52 +305269,51 @@ task dft optimize - Time after variat. SCF: 1935.0 - Time prior to 1st pass: 1935.0 - Local filesystem for scratch_dir + Time after variat. SCF: 319.8 + Time prior to 1st pass: 319.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148211 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745337 -8.56D+01 8.61D-07 1.58D-08 1935.5 - d= 0,ls=0.0,diis 2 -76.4264745354 -1.75D-09 1.45D-07 2.24D-10 1936.0 - d= 0,ls=0.0,diis 3 -76.4264745354 -3.63D-11 4.12D-08 7.40D-12 1936.5 + d= 0,ls=0.0,diis 1 -76.4264745347 -8.56D+01 8.62D-07 1.59D-08 320.0 + d= 0,ls=0.0,diis 2 -76.4264745365 -1.75D-09 1.45D-07 2.25D-10 320.1 + d= 0,ls=0.0,diis 3 -76.4264745365 -3.60D-11 4.12D-08 7.43D-12 320.2 - Total DFT energy = -76.426474535446 - One electron energy = -123.034281806811 - Coulomb energy = 46.734594193654 - Exchange-Corr. energy = -9.292512080061 - Nuclear repulsion energy = 9.165725157772 + Total DFT energy = -76.426474536526 + One electron energy = -123.034282288792 + Coulomb energy = 46.734594419789 + Exchange-Corr. energy = -9.292512109010 + Nuclear repulsion energy = 9.165725441487 - Numeric. integr. density = 10.000000012045 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01799527 y = 2.81927506 z = 0.00000000 + x = -0.01799557 y = 2.81927373 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722859089742 -0.872870849833 0.000000000000 - -0.872870849833 2.639647048376 0.000000000000 - 0.000000000000 0.000000000000 6.362506138118 - + 3.722860785262 -0.872868950741 0.000000000000 + -0.872868950741 2.639644921783 0.000000000000 + 0.000000000000 0.000000000000 6.362505707044 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57654,6 +305363,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -57666,7 +306167,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57685,14 +306186,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57707,7 +306208,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57722,7 +306223,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57738,52 +306239,51 @@ task dft optimize - Time after variat. SCF: 1936.5 - Time prior to 1st pass: 1936.5 - Local filesystem for scratch_dir + Time after variat. SCF: 320.4 + Time prior to 1st pass: 320.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148211 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903398 -8.56D+01 1.16D-06 2.01D-08 1940.2 - d= 0,ls=0.0,diis 2 -76.4265903418 -2.02D-09 3.17D-07 9.17D-10 1943.7 - d= 0,ls=0.0,diis 3 -76.4265903418 -1.83D-12 1.19D-07 1.14D-09 1947.2 + d= 0,ls=0.0,diis 1 -76.4265903409 -8.56D+01 1.16D-06 2.01D-08 320.8 + d= 0,ls=0.0,diis 2 -76.4265903429 -2.03D-09 3.18D-07 9.19D-10 321.2 + d= 0,ls=0.0,diis 3 -76.4265903429 -2.37D-12 1.19D-07 1.14D-09 321.6 - Total DFT energy = -76.426590341811 - One electron energy = -123.036028120574 - Coulomb energy = 46.736575741956 - Exchange-Corr. energy = -9.292863120965 - Nuclear repulsion energy = 9.165725157772 + Total DFT energy = -76.426590342907 + One electron energy = -123.036028507945 + Coulomb energy = 46.736575860363 + Exchange-Corr. energy = -9.292863136812 + Nuclear repulsion energy = 9.165725441487 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01799527 y = 2.81927506 z = 0.00000000 + x = -0.01799557 y = 2.81927373 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722859089742 -0.872870849833 0.000000000000 - -0.872870849833 2.639647048376 0.000000000000 - 0.000000000000 0.000000000000 6.362506138118 - + 3.722860785262 -0.872868950741 0.000000000000 + -0.872868950741 2.639644921783 0.000000000000 + 0.000000000000 0.000000000000 6.362505707044 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -57833,6 +306333,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -57845,7 +307137,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -57864,14 +307156,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -57884,7 +307176,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -57899,7 +307191,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -57915,52 +307207,88 @@ task dft optimize - Time after variat. SCF: 1947.2 - Time prior to 1st pass: 1947.2 - Local filesystem for scratch_dir + Time after variat. SCF: 321.7 + Time prior to 1st pass: 321.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148191 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299897 -8.56D+01 2.85D-06 9.23D-08 1947.7 - d= 0,ls=0.0,diis 2 -76.4265299992 -9.51D-09 3.48D-07 1.55D-09 1948.2 - d= 0,ls=0.0,diis 3 -76.4265299994 -2.14D-10 1.68D-07 5.11D-11 1948.8 + d= 0,ls=0.0,diis 1 -76.4265299898 -8.56D+01 2.86D-06 9.24D-08 321.8 + d= 0,ls=0.0,diis 2 -76.4265299994 -9.53D-09 3.48D-07 1.55D-09 321.9 + d= 0,ls=0.0,diis 3 -76.4265299996 -2.15D-10 1.68D-07 5.11D-11 322.0 - Total DFT energy = -76.426529999395 - One electron energy = -123.077711745459 - Coulomb energy = 46.756253686714 - Exchange-Corr. energy = -9.295085605218 - Nuclear repulsion energy = 9.190013664568 + Total DFT energy = -76.426529999576 + One electron energy = -123.077711426429 + Coulomb energy = 46.756253513211 + Exchange-Corr. energy = -9.295085586358 + Nuclear repulsion energy = 9.190013500000 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00968957 y = -2.70241704 z = 0.00000000 + x = 0.00969032 y = -2.70241756 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920288407638 -1.008515790994 0.000000000000 - -1.008515790994 5.607421673439 0.000000000000 - 0.000000000000 0.000000000000 2.130860982726 - + 4.920283227442 -1.008514459721 0.000000000000 + -1.008514459721 5.607426517550 0.000000000000 + 0.000000000000 0.000000000000 2.130861694951 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58010,6 +307338,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -58022,7 +308105,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -58041,14 +308124,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -58063,7 +308146,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -58078,7 +308161,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -58094,116 +308177,115 @@ task dft optimize - Time after variat. SCF: 1948.8 - Time prior to 1st pass: 1948.8 - Local filesystem for scratch_dir + Time after variat. SCF: 322.2 + Time prior to 1st pass: 322.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148191 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410677 -8.56D+01 1.94D-06 9.41D-08 1952.4 - d= 0,ls=0.0,diis 2 -76.4266410777 -1.00D-08 8.34D-07 4.26D-09 1955.9 - d= 0,ls=0.0,diis 3 -76.4266410778 -7.63D-11 2.73D-07 4.66D-09 1959.4 + d= 0,ls=0.0,diis 1 -76.4266410680 -8.56D+01 1.94D-06 9.42D-08 322.6 + d= 0,ls=0.0,diis 2 -76.4266410780 -1.01D-08 8.34D-07 4.26D-09 323.0 + d= 0,ls=0.0,diis 3 -76.4266410781 -7.72D-11 2.74D-07 4.67D-09 323.4 - Total DFT energy = -76.426641077822 - One electron energy = -123.079397331460 - Coulomb energy = 46.758176726231 - Exchange-Corr. energy = -9.295434137161 - Nuclear repulsion energy = 9.190013664568 + Total DFT energy = -76.426641078111 + One electron energy = -123.079397097630 + Coulomb energy = 46.758176649807 + Exchange-Corr. energy = -9.295434130288 + Nuclear repulsion energy = 9.190013500000 Numeric. integr. density = 10.000000013860 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00968957 y = -2.70241704 z = 0.00000000 + x = 0.00969032 y = -2.70241756 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920288407638 -1.008515790994 0.000000000000 - -1.008515790994 5.607421673439 0.000000000000 - 0.000000000000 0.000000000000 2.130860982726 + 4.920283227442 -1.008514459721 0.000000000000 + -1.008514459721 5.607426517550 0.000000000000 + 0.000000000000 0.000000000000 2.130861694951 - BSSE error = 0.000115806365 - Supermolecular energy = -152.860112682871 - Corrected energy = -152.859996876505 + BSSE error = 0.000115806382 + Supermolecular energy = -152.860112682926 + Corrected energy = -152.859996876544 Line search: - step= 1.00 grad=-7.2D-09 hess= 1.2D-08 energy= -152.859997 mode=accept + step= 1.00 grad=-7.2D-09 hess= 1.1D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 13 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06568890 1.52455366 0.00000000 - 2 H 1.0000 0.81437977 1.89726638 0.00000000 - 3 H 1.0000 0.05797316 0.56822887 0.00000000 - 4 O 8.0000 0.05766982 -1.39244947 0.00000000 - 5 H 1.0000 -0.41181479 -1.72849178 -0.76372460 - 6 H 1.0000 -0.41181479 -1.72849178 0.76372460 - + 1 O 8.0000 -0.06568911 1.52455288 0.00000000 + 2 H 1.0000 0.81437909 1.89726673 0.00000000 + 3 H 1.0000 0.05797435 0.56822833 0.00000000 + 4 O 8.0000 0.05767032 -1.39244987 0.00000000 + 5 H 1.0000 -0.41181519 -1.72849110 -0.76372455 + 6 H 1.0000 -0.41181519 -1.72849110 0.76372455 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897550678 + + Effective nuclear repulsion energy (a.u.) 36.5897578055 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0291571003 0.1234845482 0.0000000000 - + -0.0291532650 0.1234689319 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58211,6 +308293,733 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" @@ -58219,12 +309028,60 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -58237,8 +309094,11 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -58246,11 +309106,25 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + @@ -58266,12 +309140,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -58290,14 +309164,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -58310,7 +309184,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -58325,7 +309199,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -58341,70 +309215,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 1959.4 - Time prior to 1st pass: 1959.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 323.6 + Time prior to 1st pass: 323.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148191 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126834 -1.89D+02 1.07D-07 4.88D-11 1961.7 - d= 0,ls=0.0,diis 2 -152.8601126834 8.16D-12 2.55D-08 6.45D-11 1963.8 + d= 0,ls=0.0,diis 1 -152.8601126835 -1.89D+02 1.07D-07 4.89D-11 324.0 + d= 0,ls=0.0,diis 2 -152.8601126835 1.42D-11 2.55D-08 6.46D-11 324.4 - Total DFT energy = -152.860112683402 - One electron energy = -282.595856205013 - Coulomb energy = 111.745688342427 - Exchange-Corr. energy = -18.599699888594 - Nuclear repulsion energy = 36.589755067778 + Total DFT energy = -152.860112683459 + One electron energy = -282.595861505408 + Coulomb energy = 111.745690923777 + Exchange-Corr. energy = -18.599699907293 + Nuclear repulsion energy = 36.589757805466 Numeric. integr. density = 19.999999998601 - Total iterative time = 4.4s + Total iterative time = 0.7s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00415285 y = 0.05842901 z = 0.00000000 + x = -0.00415262 y = 0.05842808 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205882732399 -0.504775090236 0.000000000000 - -0.504775090236 8.253970821474 0.000000000000 - 0.000000000000 0.000000000000 283.063004455522 + 283.205798985445 -0.504719711718 0.000000000000 + -0.504719711718 8.253974063944 0.000000000000 + 0.000000000000 0.000000000000 283.062924999348 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58453,7 +309326,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -58472,14 +310137,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -58492,7 +310157,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -58507,7 +310172,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -58516,12 +310181,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -58533,39 +310198,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124134 2.880989 0.000000 0.000029 -0.000022 0.000000 - 2 H 1.538955 3.585314 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109553 1.073797 0.000000 -0.000015 0.000114 0.000000 - 4 O 0.108980 -2.631348 0.000000 -0.000009 -0.000083 0.000000 - 5 H -0.778217 -3.266376 -1.443230 0.000001 -0.000013 0.000003 - 6 H -0.778217 -3.266376 1.443230 0.000001 -0.000013 -0.000003 - + 1 O -0.124134 2.880987 0.000000 0.000029 -0.000022 0.000000 + 2 H 1.538953 3.585314 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109556 1.073796 0.000000 -0.000015 0.000114 0.000000 + 4 O 0.108981 -2.631349 0.000000 -0.000009 -0.000083 0.000000 + 5 H -0.778218 -3.266375 -1.443230 0.000001 -0.000013 0.000003 + 6 H -0.778218 -3.266375 1.443230 0.000001 -0.000013 -0.000003 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.02 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.02 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06568890 1.52455366 0.00000000 - 2 H 1.0000 0.81437977 1.89726638 0.00000000 - 3 H 1.0000 0.05797316 0.56822887 0.00000000 - + 1 O 8.0000 -0.06568911 1.52455288 0.00000000 + 2 H 1.0000 0.81437909 1.89726673 0.00000000 + 3 H 1.0000 0.05797435 0.56822833 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -58574,26 +310239,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05766982 -1.39244947 0.00000000 - 2 H 1.0000 -0.41181479 -1.72849178 -0.76372460 - 3 H 1.0000 -0.41181479 -1.72849178 0.76372460 - + 1 O 8.0000 0.05767032 -1.39244987 0.00000000 + 2 H 1.0000 -0.41181519 -1.72849110 -0.76372455 + 3 H 1.0000 -0.41181519 -1.72849110 0.76372455 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -58602,12 +310267,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58657,6 +310322,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -58669,7 +311126,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -58688,14 +311145,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -58708,7 +311165,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -58723,7 +311180,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -58739,46 +311196,75 @@ task dft optimize - Time after variat. SCF: 1973.1 - Time prior to 1st pass: 1973.1 - Local filesystem for scratch_dir + Time after variat. SCF: 326.1 + Time prior to 1st pass: 326.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148191 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745354 -8.56D+01 1.03D-08 1.33D-12 1973.7 - d= 0,ls=0.0,diis 2 -76.4264745354 3.13D-13 5.33D-09 1.22D-12 1974.2 + d= 0,ls=0.0,diis 1 -76.4264745365 -8.56D+01 1.03D-08 1.33D-12 326.2 + d= 0,ls=0.0,diis 2 -76.4264745365 2.84D-14 5.34D-09 1.22D-12 326.3 - Total DFT energy = -76.426474535447 - One electron energy = -123.034282253839 - Coulomb energy = 46.734594701211 - Exchange-Corr. energy = -9.292512140590 - Nuclear repulsion energy = 9.165725157772 + Total DFT energy = -76.426474536527 + One electron energy = -123.034282736609 + Coulomb energy = 46.734594928239 + Exchange-Corr. energy = -9.292512169644 + Nuclear repulsion energy = 9.165725441487 - Numeric. integr. density = 10.000000012046 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01799527 y = 2.81927506 z = 0.00000000 + x = -0.01799557 y = 2.81927373 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722859089742 -0.872870849833 0.000000000000 - -0.872870849833 2.639647048376 0.000000000000 - 0.000000000000 0.000000000000 6.362506138118 + 3.722860785262 -0.872868950741 0.000000000000 + -0.872868950741 2.639644921783 0.000000000000 + 0.000000000000 0.000000000000 6.362505707044 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58827,7 +311313,769 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -58846,14 +312094,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -58866,7 +312114,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -58881,7 +312129,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -58890,12 +312138,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -58906,22 +312154,35 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124134 2.880989 0.000000 0.000447 0.008028 -0.000000 - 2 H 1.538955 3.585314 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.109553 1.073797 0.000000 0.000589 -0.008081 0.000000 - + 1 O -0.124134 2.880987 0.000000 0.000447 0.008028 -0.000000 + 2 H 1.538953 3.585314 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109556 1.073796 0.000000 0.000590 -0.008081 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -58971,6 +312232,785 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -58983,7 +313023,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -59002,14 +313042,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59024,7 +313064,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59039,7 +313079,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59055,46 +313095,45 @@ task dft optimize - Time after variat. SCF: 1975.8 - Time prior to 1st pass: 1975.8 - Local filesystem for scratch_dir + Time after variat. SCF: 326.8 + Time prior to 1st pass: 326.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148191 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903419 -8.56D+01 2.91D-08 3.33D-12 1979.5 - d= 0,ls=0.0,diis 2 -76.4265903419 6.11D-13 7.02D-09 3.63D-12 1983.0 + d= 0,ls=0.0,diis 1 -76.4265903430 -8.56D+01 2.92D-08 3.34D-12 327.2 + d= 0,ls=0.0,diis 2 -76.4265903430 -1.71D-13 7.03D-09 3.65D-12 327.6 - Total DFT energy = -76.426590341903 - One electron energy = -123.036094088333 - Coulomb energy = 46.736650875358 - Exchange-Corr. energy = -9.292872286699 - Nuclear repulsion energy = 9.165725157772 + Total DFT energy = -76.426590343000 + One electron energy = -123.036094558818 + Coulomb energy = 46.736651088411 + Exchange-Corr. energy = -9.292872314079 + Nuclear repulsion energy = 9.165725441487 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01799527 y = 2.81927506 z = 0.00000000 + x = -0.01799557 y = 2.81927373 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722859089742 -0.872870849833 0.000000000000 - -0.872870849833 2.639647048376 0.000000000000 - 0.000000000000 0.000000000000 6.362506138118 + 3.722860785262 -0.872868950741 0.000000000000 + -0.872868950741 2.639644921783 0.000000000000 + 0.000000000000 0.000000000000 6.362505707044 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59143,7 +313182,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -59162,14 +313993,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59184,7 +314015,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59199,7 +314030,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59208,12 +314039,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -59224,25 +314055,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124134 2.880989 0.000000 0.000470 0.008010 0.000000 - 2 H 1.538955 3.585314 0.000000 -0.001051 0.000061 -0.000000 - 3 H 0.109553 1.073797 0.000000 0.000584 -0.008010 -0.000000 - 4 bqO 0.108980 -2.631348 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778217 -3.266376 -1.443230 0.000000 -0.000004 0.000001 - 6 bqH -0.778217 -3.266376 1.443230 0.000000 -0.000004 -0.000001 - + 1 O -0.124134 2.880987 0.000000 0.000470 0.008010 -0.000000 + 2 H 1.538953 3.585314 0.000000 -0.001051 0.000061 0.000000 + 3 H 0.109556 1.073796 0.000000 0.000584 -0.008010 -0.000000 + 4 bqO 0.108981 -2.631349 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778218 -3.266375 -1.443230 0.000000 -0.000004 0.000001 + 6 bqH -0.778218 -3.266375 1.443230 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59292,6 +314123,2695 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 329.5 + Time prior to 1st pass: 329.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299996 -8.56D+01 5.64D-08 5.98D-12 329.6 + d= 0,ls=0.0,diis 2 -76.4265299996 -5.40D-13 1.77D-08 1.45D-12 329.7 + + + Total DFT energy = -76.426529999587 + One electron energy = -123.077711979431 + Coulomb energy = 46.756254142573 + Exchange-Corr. energy = -9.295085662729 + Nuclear repulsion energy = 9.190013500000 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.00969032 y = -2.70241756 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.920283227442 -1.008514459721 0.000000000000 + -1.008514459721 5.607426517550 0.000000000000 + 0.000000000000 0.000000000000 2.130861694951 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108981 -2.631349 0.000000 0.000172 0.000123 0.000000 + 2 H -0.778218 -3.266375 -1.443230 -0.000086 -0.000062 -0.001224 + 3 H -0.778218 -3.266375 1.443230 -0.000086 -0.000062 0.001224 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set 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set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -59304,321 +316824,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 1997.6 - Time prior to 1st pass: 1997.6 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148191 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299994 -8.56D+01 5.63D-08 5.98D-12 1998.2 - d= 0,ls=0.0,diis 2 -76.4265299994 -9.24D-13 1.76D-08 1.45D-12 1998.7 - - - Total DFT energy = -76.426529999406 - One electron energy = -123.077712298643 - Coulomb energy = 46.756254316284 - Exchange-Corr. energy = -9.295085681615 - Nuclear repulsion energy = 9.190013664568 - - Numeric. integr. density = 10.000000012906 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.00968957 y = -2.70241704 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.920288407638 -1.008515790994 0.000000000000 - -1.008515790994 5.607421673439 0.000000000000 - 0.000000000000 0.000000000000 2.130860982726 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.108980 -2.631348 0.000000 0.000172 0.000123 0.000000 - 2 H -0.778217 -3.266376 -1.443230 -0.000086 -0.000062 -0.001224 - 3 H -0.778217 -3.266376 1.443230 -0.000086 -0.000062 0.001224 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -59637,14 +316843,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59659,7 +316865,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59674,7 +316880,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59690,46 +316896,45 @@ task dft optimize - Time after variat. SCF: 2000.3 - Time prior to 1st pass: 2000.3 - Local filesystem for scratch_dir + Time after variat. SCF: 330.3 + Time prior to 1st pass: 330.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148191 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410782 -8.56D+01 1.12D-07 4.06D-11 2003.9 - d= 0,ls=0.0,diis 2 -76.4266410782 -4.41D-13 2.62D-08 5.14D-11 2007.4 + d= 0,ls=0.0,diis 1 -76.4266410785 -8.56D+01 1.12D-07 4.06D-11 330.7 + d= 0,ls=0.0,diis 2 -76.4266410785 -1.71D-12 2.63D-08 5.15D-11 331.1 - Total DFT energy = -76.426641078203 - One electron energy = -123.079270360720 - Coulomb energy = 46.758032117471 - Exchange-Corr. energy = -9.295416499523 - Nuclear repulsion energy = 9.190013664568 + Total DFT energy = -76.426641078492 + One electron energy = -123.079270056813 + Coulomb energy = 46.758031961229 + Exchange-Corr. energy = -9.295416482909 + Nuclear repulsion energy = 9.190013500000 Numeric. integr. density = 10.000000013860 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00968957 y = -2.70241704 z = 0.00000000 + x = 0.00969032 y = -2.70241756 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920288407638 -1.008515790994 0.000000000000 - -1.008515790994 5.607421673439 0.000000000000 - 0.000000000000 0.000000000000 2.130860982726 + 4.920283227442 -1.008514459721 0.000000000000 + -1.008514459721 5.607426517550 0.000000000000 + 0.000000000000 0.000000000000 2.130861694951 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59778,7 +316983,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -59797,14 +317794,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -59819,7 +317816,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -59834,7 +317831,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -59843,12 +317840,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -59859,19 +317856,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124134 2.880989 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.538955 3.585314 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109553 1.073797 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108980 -2.631348 0.000000 0.000160 0.000120 0.000000 - 5 H -0.778217 -3.266376 -1.443230 -0.000083 -0.000080 -0.001217 - 6 H -0.778217 -3.266376 1.443230 -0.000083 -0.000080 0.001217 - + 1 bqO -0.124134 2.880987 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.538953 3.585314 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109556 1.073796 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108981 -2.631349 0.000000 0.000160 0.000120 0.000000 + 5 H -0.778218 -3.266375 -1.443230 -0.000083 -0.000080 -0.001217 + 6 H -0.778218 -3.266375 1.443230 -0.000083 -0.000080 0.001217 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.57 | + | CPU | 0.01 | 0.75 | ---------------------------------------- - | WALL | 0.01 | 8.57 | + | WALL | 0.01 | 0.75 | ---------------------------------------- @@ -59879,24 +317876,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124134 2.880989 0.000000 0.000007 -0.000016 -0.000000 - 2 H 1.538955 3.585314 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.109553 1.073797 0.000000 -0.000009 0.000022 0.000000 - 4 O 0.108980 -2.631348 0.000000 0.000007 -0.000027 -0.000000 - 5 H -0.778217 -3.266376 -1.443230 -0.000002 0.000010 -0.000005 - 6 H -0.778217 -3.266376 1.443230 -0.000002 0.000010 0.000005 - - + 1 O -0.124134 2.880987 0.000000 0.000007 -0.000016 0.000000 + 2 H 1.538953 3.585314 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.109556 1.073796 0.000000 -0.000009 0.000022 0.000000 + 4 O 0.108981 -2.631349 0.000000 0.000007 -0.000027 0.000000 + 5 H -0.778218 -3.266375 -1.443230 -0.000002 0.000010 -0.000005 + 6 H -0.778218 -3.266375 1.443230 -0.000002 0.000010 0.000005 - BSSE error = 0.000115806456 - Supermolecular energy = -152.860112683402 - Corrected energy = -152.859996876946 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115806473 + Supermolecular energy = -152.860112683459 + Corrected energy = -152.859996876987 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -152.85999688 3.9D-09 0.00002 0.00001 0.00009 0.00015 2022.1 +@ 13 -152.85999688 3.8D-09 0.00002 0.00001 0.00009 0.00015 332.8 ok @@ -59905,7 +317902,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -59913,29 +317910,29 @@ task dft optimize 3 Stretch 3 4 1.96068 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.62312 0.00000 - 7 Bend 2 1 3 105.58484 0.00000 - 8 Bend 3 4 5 110.55280 -0.00001 - 9 Bend 3 4 6 110.55280 -0.00001 - 10 Bend 5 4 6 105.82331 0.00000 - 11 Torsion 1 3 4 5 58.42253 -0.00000 - 12 Torsion 1 3 4 6 -58.42253 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.62302 0.00000 + 7 Bend 2 1 3 105.58483 0.00000 + 8 Bend 3 4 5 110.55274 -0.00001 + 9 Bend 3 4 6 110.55274 -0.00001 + 10 Bend 5 4 6 105.82329 0.00000 + 11 Torsion 1 3 4 5 58.42249 -0.00000 + 12 Torsion 1 3 4 6 -58.42249 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -59943,6 +317940,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -59982,6 +317997,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -59998,12 +318787,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60022,14 +318811,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60042,7 +318831,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60057,7 +318846,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60073,90 +318862,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2022.2 - Time prior to 1st pass: 2022.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 333.0 + Time prior to 1st pass: 333.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148191 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126693 -1.89D+02 2.00D-06 1.02D-07 2024.4 - d= 0,ls=0.0,diis 2 -152.8601126801 -1.08D-08 8.52D-07 5.08D-09 2026.5 - d= 0,ls=0.0,diis 3 -152.8601126801 -4.02D-11 2.92D-07 5.84D-09 2028.7 + d= 0,ls=0.0,diis 1 -152.8601126693 -1.89D+02 2.01D-06 1.03D-07 333.4 + d= 0,ls=0.0,diis 2 -152.8601126801 -1.08D-08 8.53D-07 5.09D-09 333.7 + d= 0,ls=0.0,diis 3 -152.8601126801 -4.24D-11 2.93D-07 5.85D-09 334.1 Total DFT energy = -152.860112680141 - One electron energy = -282.595974188255 - Coulomb energy = 111.745812261381 - Exchange-Corr. energy = -18.599711158469 - Nuclear repulsion energy = 36.589760405203 + One electron energy = -282.595979236695 + Coulomb energy = 111.745814729250 + Exchange-Corr. energy = -18.599711177729 + Nuclear repulsion energy = 36.589763005033 - Numeric. integr. density = 19.999999998608 + Numeric. integr. density = 19.999999998607 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00419592 y = 0.05852954 z = 0.00000000 + x = -0.00419571 y = 0.05852869 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205985111100 -0.511739485274 0.000000000000 - -0.511739485274 8.253419800568 0.000000000000 - 0.000000000000 0.000000000000 283.062555304056 - - + 283.205905695383 -0.511687497756 0.000000000000 + -0.511687497756 8.253422848343 0.000000000000 + 0.000000000000 0.000000000000 283.062479947205 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06567349 1.52461085 0.00000000 - 2 H 1.0000 0.81442815 1.89724564 0.00000000 - 3 H 1.0000 0.05790657 0.56827461 0.00000000 - + 1 O 8.0000 -0.06567368 1.52461013 0.00000000 + 2 H 1.0000 0.81442753 1.89724594 0.00000000 + 3 H 1.0000 0.05790764 0.56827411 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -60165,26 +318953,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05759963 -1.39237881 0.00000000 - 2 H 1.0000 -0.41177830 -1.72856821 -0.76372462 - 3 H 1.0000 -0.41177830 -1.72856821 0.76372462 - + 1 O 8.0000 0.05760010 -1.39237916 0.00000000 + 2 H 1.0000 -0.41177866 -1.72856757 -0.76372458 + 3 H 1.0000 -0.41177866 -1.72856757 0.76372458 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -60193,12 +318981,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60206,6 +318994,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -60245,6 +319051,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -60260,7 +319840,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60279,14 +319859,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60299,7 +319879,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60314,7 +319894,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60330,52 +319910,51 @@ task dft optimize - Time after variat. SCF: 2028.7 - Time prior to 1st pass: 2028.7 - Local filesystem for scratch_dir + Time after variat. SCF: 334.2 + Time prior to 1st pass: 334.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148170 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745230 -8.56D+01 8.31D-07 1.48D-08 2029.3 - d= 0,ls=0.0,diis 2 -76.4264745246 -1.63D-09 1.40D-07 2.09D-10 2029.8 - d= 0,ls=0.0,diis 3 -76.4264745247 -3.39D-11 3.96D-08 6.37D-12 2030.3 + d= 0,ls=0.0,diis 1 -76.4264745240 -8.56D+01 8.33D-07 1.48D-08 334.4 + d= 0,ls=0.0,diis 2 -76.4264745256 -1.63D-09 1.40D-07 2.10D-10 334.5 + d= 0,ls=0.0,diis 3 -76.4264745257 -3.37D-11 3.96D-08 6.39D-12 334.6 - Total DFT energy = -76.426474524658 - One electron energy = -123.034272986248 - Coulomb energy = 46.734588199366 - Exchange-Corr. energy = -9.292511379370 - Nuclear repulsion energy = 9.165721641594 + Total DFT energy = -76.426474525660 + One electron energy = -123.034273440285 + Coulomb energy = 46.734588412695 + Exchange-Corr. energy = -9.292511406731 + Nuclear repulsion energy = 9.165721908661 - Numeric. integr. density = 10.000000012045 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01797133 y = 2.81937368 z = 0.00000000 + x = -0.01797161 y = 2.81937245 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722707876225 -0.872957709273 0.000000000000 - -0.872957709273 2.639802750146 0.000000000000 - 0.000000000000 0.000000000000 6.362510626372 - + 3.722709372928 -0.872955961897 0.000000000000 + -0.872955961897 2.639800846595 0.000000000000 + 0.000000000000 0.000000000000 6.362510219524 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60426,6 +320005,798 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -60437,7 +320808,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60456,14 +320827,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60478,7 +320849,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60493,7 +320864,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60509,52 +320880,51 @@ task dft optimize - Time after variat. SCF: 2030.3 - Time prior to 1st pass: 2030.3 - Local filesystem for scratch_dir + Time after variat. SCF: 334.7 + Time prior to 1st pass: 334.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148170 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903304 -8.56D+01 1.11D-06 1.87D-08 2033.9 - d= 0,ls=0.0,diis 2 -76.4265903323 -1.88D-09 3.07D-07 8.61D-10 2037.4 - d= 0,ls=0.0,diis 3 -76.4265903323 -3.99D-12 1.16D-07 1.07D-09 2040.9 + d= 0,ls=0.0,diis 1 -76.4265903315 -8.56D+01 1.11D-06 1.87D-08 335.1 + d= 0,ls=0.0,diis 2 -76.4265903333 -1.88D-09 3.07D-07 8.63D-10 335.5 + d= 0,ls=0.0,diis 3 -76.4265903333 -2.15D-12 1.16D-07 1.07D-09 336.0 - Total DFT energy = -76.426590332327 - One electron energy = -123.036023715532 - Coulomb energy = 46.736574775455 - Exchange-Corr. energy = -9.292863033843 - Nuclear repulsion energy = 9.165721641594 + Total DFT energy = -76.426590333346 + One electron energy = -123.036024082863 + Coulomb energy = 46.736574890053 + Exchange-Corr. energy = -9.292863049196 + Nuclear repulsion energy = 9.165721908661 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01797133 y = 2.81937368 z = 0.00000000 + x = -0.01797161 y = 2.81937245 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722707876225 -0.872957709273 0.000000000000 - -0.872957709273 2.639802750146 0.000000000000 - 0.000000000000 0.000000000000 6.362510626372 - + 3.722709372928 -0.872955961897 0.000000000000 + -0.872955961897 2.639800846595 0.000000000000 + 0.000000000000 0.000000000000 6.362510219524 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60604,6 +320974,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -60616,7 +321778,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60635,14 +321797,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60655,7 +321817,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60670,7 +321832,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60686,52 +321848,51 @@ task dft optimize - Time after variat. SCF: 2041.0 - Time prior to 1st pass: 2041.0 - Local filesystem for scratch_dir + Time after variat. SCF: 336.1 + Time prior to 1st pass: 336.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148160 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299910 -8.56D+01 2.71D-06 8.32D-08 2041.5 - d= 0,ls=0.0,diis 2 -76.4265299996 -8.57D-09 3.30D-07 1.40D-09 2042.0 - d= 0,ls=0.0,diis 3 -76.4265299998 -1.93D-10 1.59D-07 5.08D-11 2042.5 + d= 0,ls=0.0,diis 1 -76.4265299911 -8.56D+01 2.71D-06 8.33D-08 336.2 + d= 0,ls=0.0,diis 2 -76.4265299997 -8.58D-09 3.31D-07 1.40D-09 336.3 + d= 0,ls=0.0,diis 3 -76.4265299999 -1.93D-10 1.59D-07 5.09D-11 336.4 - Total DFT energy = -76.426529999750 - One electron energy = -123.077715898683 - Coulomb energy = 46.756251537791 - Exchange-Corr. energy = -9.295085320482 - Nuclear repulsion energy = 9.190019681624 + Total DFT energy = -76.426529999883 + One electron energy = -123.077715592647 + Coulomb energy = 46.756251369558 + Exchange-Corr. energy = -9.295085302166 + Nuclear repulsion energy = 9.190019525372 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00957948 y = -2.70231461 z = 0.00000000 + x = 0.00958019 y = -2.70231507 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920920759374 -1.008727962305 0.000000000000 - -1.008727962305 5.606781617563 0.000000000000 - 0.000000000000 0.000000000000 2.130852769325 - + 4.920915971791 -1.008726751392 0.000000000000 + -1.008726751392 5.606786077716 0.000000000000 + 0.000000000000 0.000000000000 2.130853452985 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -60781,6 +321942,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -60793,7 +322746,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -60812,14 +322765,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -60834,7 +322787,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -60849,7 +322802,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -60865,116 +322818,115 @@ task dft optimize - Time after variat. SCF: 2042.6 - Time prior to 1st pass: 2042.6 - Local filesystem for scratch_dir + Time after variat. SCF: 336.6 + Time prior to 1st pass: 336.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148160 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258500 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410584 -8.56D+01 1.85D-06 8.48D-08 2046.2 - d= 0,ls=0.0,diis 2 -76.4266410674 -9.06D-09 7.86D-07 3.78D-09 2049.7 - d= 0,ls=0.0,diis 3 -76.4266410675 -7.28D-11 2.58D-07 4.12D-09 2053.2 + d= 0,ls=0.0,diis 1 -76.4266410586 -8.56D+01 1.85D-06 8.49D-08 337.0 + d= 0,ls=0.0,diis 2 -76.4266410677 -9.07D-09 7.87D-07 3.79D-09 337.4 + d= 0,ls=0.0,diis 3 -76.4266410677 -7.15D-11 2.58D-07 4.13D-09 337.8 - Total DFT energy = -76.426641067500 - One electron energy = -123.079399426984 - Coulomb energy = 46.758172226522 - Exchange-Corr. energy = -9.295433548661 - Nuclear repulsion energy = 9.190019681624 + Total DFT energy = -76.426641067734 + One electron energy = -123.079399202000 + Coulomb energy = 46.758172150641 + Exchange-Corr. energy = -9.295433541746 + Nuclear repulsion energy = 9.190019525372 Numeric. integr. density = 10.000000013867 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00957948 y = -2.70231461 z = 0.00000000 + x = 0.00958019 y = -2.70231507 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920920759374 -1.008727962305 0.000000000000 - -1.008727962305 5.606781617563 0.000000000000 - 0.000000000000 0.000000000000 2.130852769325 + 4.920915971791 -1.008726751392 0.000000000000 + -1.008726751392 5.606786077716 0.000000000000 + 0.000000000000 0.000000000000 2.130853452985 - BSSE error = 0.000115807669 + BSSE error = 0.000115807686 Supermolecular energy = -152.860112680141 - Corrected energy = -152.859996872472 + Corrected energy = -152.859996872456 Line search: step= 1.00 grad=-6.4D-09 hess= 1.1D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 14 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06567349 1.52461085 0.00000000 - 2 H 1.0000 0.81442815 1.89724564 0.00000000 - 3 H 1.0000 0.05790657 0.56827461 0.00000000 - 4 O 8.0000 0.05759963 -1.39237881 0.00000000 - 5 H 1.0000 -0.41177830 -1.72856821 -0.76372462 - 6 H 1.0000 -0.41177830 -1.72856821 0.76372462 - + 1 O 8.0000 -0.06567368 1.52461013 0.00000000 + 2 H 1.0000 0.81442753 1.89724594 0.00000000 + 3 H 1.0000 0.05790764 0.56827411 0.00000000 + 4 O 8.0000 0.05760010 -1.39237916 0.00000000 + 5 H 1.0000 -0.41177866 -1.72856757 -0.76372458 + 6 H 1.0000 -0.41177866 -1.72856757 0.76372458 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897604052 + + Effective nuclear repulsion energy (a.u.) 36.5897630050 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0298817289 0.1251758397 0.0000000000 - + -0.0298781317 0.1251615895 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61024,6 +322976,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -61037,12 +323781,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -61061,14 +323805,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61081,7 +323825,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61096,7 +323840,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61112,70 +323856,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2053.3 - Time prior to 1st pass: 2053.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 338.0 + Time prior to 1st pass: 338.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148160 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126806 -1.89D+02 1.02D-07 4.45D-11 2055.5 - d= 0,ls=0.0,diis 2 -152.8601126806 -2.96D-11 2.43D-08 5.89D-11 2057.6 + d= 0,ls=0.0,diis 1 -152.8601126806 -1.89D+02 1.02D-07 4.46D-11 338.4 + d= 0,ls=0.0,diis 2 -152.8601126806 1.50D-11 2.43D-08 5.90D-11 338.8 - Total DFT energy = -152.860112680622 - One electron energy = -282.595892922895 - Coulomb energy = 111.745720408175 - Exchange-Corr. energy = -18.599700571104 - Nuclear repulsion energy = 36.589760405203 + Total DFT energy = -152.860112680621 + One electron energy = -282.595897956139 + Coulomb energy = 111.745722859297 + Exchange-Corr. energy = -18.599700588811 + Nuclear repulsion energy = 36.589763005033 Numeric. integr. density = 19.999999998607 - Total iterative time = 4.4s + Total iterative time = 0.8s + - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00419592 y = 0.05852954 z = 0.00000000 + x = -0.00419571 y = 0.05852869 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205985111100 -0.511739485274 0.000000000000 - -0.511739485274 8.253419800568 0.000000000000 - 0.000000000000 0.000000000000 283.062555304056 + 283.205905695383 -0.511687497756 0.000000000000 + -0.511687497756 8.253422848343 0.000000000000 + 0.000000000000 0.000000000000 283.062479947205 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61224,7 +323967,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -61243,14 +324778,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61263,7 +324798,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61278,7 +324813,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61287,12 +324822,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -61304,39 +324839,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124105 2.881097 0.000000 0.000029 -0.000021 0.000000 - 2 H 1.539046 3.585274 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109428 1.073883 0.000000 -0.000015 0.000113 0.000000 - 4 O 0.108848 -2.631214 0.000000 -0.000010 -0.000082 0.000000 - 5 H -0.778148 -3.266520 -1.443230 0.000001 -0.000013 0.000004 - 6 H -0.778148 -3.266520 1.443230 0.000001 -0.000013 -0.000004 - + 1 O -0.124105 2.881095 0.000000 0.000029 -0.000021 0.000000 + 2 H 1.539045 3.585275 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109430 1.073882 0.000000 -0.000015 0.000113 0.000000 + 4 O 0.108848 -2.631215 0.000000 -0.000010 -0.000082 0.000000 + 5 H -0.778149 -3.266519 -1.443230 0.000001 -0.000013 0.000004 + 6 H -0.778149 -3.266519 1.443230 0.000001 -0.000013 -0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06567349 1.52461085 0.00000000 - 2 H 1.0000 0.81442815 1.89724564 0.00000000 - 3 H 1.0000 0.05790657 0.56827461 0.00000000 - + 1 O 8.0000 -0.06567368 1.52461013 0.00000000 + 2 H 1.0000 0.81442753 1.89724594 0.00000000 + 3 H 1.0000 0.05790764 0.56827411 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -61345,26 +324880,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05759963 -1.39237881 0.00000000 - 2 H 1.0000 -0.41177830 -1.72856821 -0.76372462 - 3 H 1.0000 -0.41177830 -1.72856821 0.76372462 - + 1 O 8.0000 0.05760010 -1.39237916 0.00000000 + 2 H 1.0000 -0.41177866 -1.72856757 -0.76372458 + 3 H 1.0000 -0.41177866 -1.72856757 0.76372458 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -61373,12 +324908,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61428,6 +324963,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -61440,7 +325767,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -61459,14 +325786,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61479,7 +325806,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61494,7 +325821,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61510,46 +325837,45 @@ task dft optimize - Time after variat. SCF: 2066.8 - Time prior to 1st pass: 2066.8 - Local filesystem for scratch_dir + Time after variat. SCF: 340.5 + Time prior to 1st pass: 340.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148160 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745247 -8.56D+01 7.13D-09 6.76D-13 2067.4 - d= 0,ls=0.0,diis 2 -76.4264745247 -2.42D-13 2.98D-09 1.68D-13 2067.9 + d= 0,ls=0.0,diis 1 -76.4264745257 -8.56D+01 7.13D-09 6.77D-13 340.7 + d= 0,ls=0.0,diis 2 -76.4264745257 -4.12D-13 2.97D-09 1.66D-13 340.8 - Total DFT energy = -76.426474524659 - One electron energy = -123.034272779053 - Coulomb energy = 46.734587962294 - Exchange-Corr. energy = -9.292511349494 - Nuclear repulsion energy = 9.165721641594 + Total DFT energy = -76.426474525661 + One electron energy = -123.034273234331 + Coulomb energy = 46.734588177033 + Exchange-Corr. energy = -9.292511377023 + Nuclear repulsion energy = 9.165721908661 - Numeric. integr. density = 10.000000012045 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01797133 y = 2.81937368 z = 0.00000000 + x = -0.01797161 y = 2.81937245 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722707876225 -0.872957709273 0.000000000000 - -0.872957709273 2.639802750146 0.000000000000 - 0.000000000000 0.000000000000 6.362510626372 + 3.722709372928 -0.872955961897 0.000000000000 + -0.872955961897 2.639800846595 0.000000000000 + 0.000000000000 0.000000000000 6.362510219524 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61598,7 +325924,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -61617,14 +326735,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61637,7 +326755,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61652,7 +326770,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61661,12 +326779,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -61677,22 +326795,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124105 2.881097 0.000000 0.000447 0.008029 -0.000000 - 2 H 1.539046 3.585274 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.109428 1.073883 0.000000 0.000589 -0.008082 0.000000 - + 1 O -0.124105 2.881095 0.000000 0.000447 0.008029 -0.000000 + 2 H 1.539045 3.585275 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109430 1.073882 0.000000 0.000589 -0.008082 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61742,6 +326860,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -61754,7 +327664,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -61773,14 +327683,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61795,7 +327705,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61810,7 +327720,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61826,46 +327736,45 @@ task dft optimize - Time after variat. SCF: 2069.5 - Time prior to 1st pass: 2069.5 - Local filesystem for scratch_dir + Time after variat. SCF: 341.3 + Time prior to 1st pass: 341.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148160 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903324 -8.56D+01 2.82D-08 3.09D-12 2073.1 - d= 0,ls=0.0,diis 2 -76.4265903324 -6.68D-13 6.75D-09 3.36D-12 2076.7 + d= 0,ls=0.0,diis 1 -76.4265903334 -8.56D+01 2.82D-08 3.10D-12 341.7 + d= 0,ls=0.0,diis 2 -76.4265903334 -1.42D-13 6.77D-09 3.37D-12 342.1 - Total DFT energy = -76.426590332413 - One electron energy = -123.036087677523 - Coulomb energy = 46.736647624314 - Exchange-Corr. energy = -9.292871920798 - Nuclear repulsion energy = 9.165721641594 + Total DFT energy = -76.426590333433 + One electron energy = -123.036088119897 + Coulomb energy = 46.736647824367 + Exchange-Corr. energy = -9.292871946564 + Nuclear repulsion energy = 9.165721908661 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 7.2s + Total iterative time = 0.8s center of mass -------------- - x = -0.01797133 y = 2.81937368 z = 0.00000000 + x = -0.01797161 y = 2.81937245 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722707876225 -0.872957709273 0.000000000000 - -0.872957709273 2.639802750146 0.000000000000 - 0.000000000000 0.000000000000 6.362510626372 + 3.722709372928 -0.872955961897 0.000000000000 + -0.872955961897 2.639800846595 0.000000000000 + 0.000000000000 0.000000000000 6.362510219524 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -61914,7 +327823,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -61933,14 +328634,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -61955,7 +328656,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -61970,7 +328671,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -61979,12 +328680,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -61995,25 +328696,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124105 2.881097 0.000000 0.000471 0.008011 0.000000 - 2 H 1.539046 3.585274 0.000000 -0.001051 0.000061 -0.000000 - 3 H 0.109428 1.073883 0.000000 0.000584 -0.008011 -0.000000 - 4 bqO 0.108848 -2.631214 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778148 -3.266520 -1.443230 0.000000 -0.000004 0.000001 - 6 bqH -0.778148 -3.266520 1.443230 0.000000 -0.000004 -0.000001 - + 1 O -0.124105 2.881095 0.000000 0.000471 0.008011 -0.000000 + 2 H 1.539045 3.585275 0.000000 -0.001051 0.000061 0.000000 + 3 H 0.109430 1.073882 0.000000 0.000584 -0.008011 -0.000000 + 4 bqO 0.108848 -2.631215 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778149 -3.266519 -1.443230 0.000000 -0.000004 0.000001 + 6 bqH -0.778149 -3.266519 1.443230 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.45 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.45 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62063,6 +328764,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -62075,7 +329568,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -62094,14 +329587,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62114,7 +329607,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62129,7 +329622,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62145,46 +329638,45 @@ task dft optimize - Time after variat. SCF: 2091.4 - Time prior to 1st pass: 2091.4 - Local filesystem for scratch_dir + Time after variat. SCF: 343.9 + Time prior to 1st pass: 343.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148160 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299998 -8.56D+01 5.78D-08 1.03D-11 2092.0 - d= 0,ls=0.0,diis 2 -76.4265299998 -7.67D-13 1.78D-08 9.60D-12 2092.5 + d= 0,ls=0.0,diis 1 -76.4265299999 -8.56D+01 5.78D-08 1.03D-11 344.1 + d= 0,ls=0.0,diis 2 -76.4265299999 -7.25D-13 1.78D-08 9.62D-12 344.2 - Total DFT energy = -76.426529999756 - One electron energy = -123.077714488434 - Coulomb energy = 46.756249932229 - Exchange-Corr. energy = -9.295085125175 - Nuclear repulsion energy = 9.190019681624 + Total DFT energy = -76.426529999893 + One electron energy = -123.077714181452 + Coulomb energy = 46.756249762917 + Exchange-Corr. energy = -9.295085106730 + Nuclear repulsion energy = 9.190019525372 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00957948 y = -2.70231461 z = 0.00000000 + x = 0.00958019 y = -2.70231507 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920920759374 -1.008727962305 0.000000000000 - -1.008727962305 5.606781617563 0.000000000000 - 0.000000000000 0.000000000000 2.130852769325 + 4.920915971791 -1.008726751392 0.000000000000 + -1.008726751392 5.606786077716 0.000000000000 + 0.000000000000 0.000000000000 2.130853452985 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62233,7 +329725,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -62252,14 +330536,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62272,7 +330556,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62287,7 +330571,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62296,12 +330580,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -62312,22 +330596,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.108848 -2.631214 0.000000 0.000171 0.000123 0.000000 - 2 H -0.778148 -3.266520 -1.443230 -0.000085 -0.000061 -0.001224 - 3 H -0.778148 -3.266520 1.443230 -0.000085 -0.000061 0.001224 - + 1 O 0.108848 -2.631215 0.000000 0.000171 0.000123 0.000000 + 2 H -0.778149 -3.266519 -1.443230 -0.000086 -0.000061 -0.001224 + 3 H -0.778149 -3.266519 1.443230 -0.000086 -0.000061 0.001224 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62377,6 +330661,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -62389,7 +331465,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -62408,14 +331484,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62430,7 +331506,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62445,7 +331521,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62461,46 +331537,45 @@ task dft optimize - Time after variat. SCF: 2094.1 - Time prior to 1st pass: 2094.1 - Local filesystem for scratch_dir + Time after variat. SCF: 344.7 + Time prior to 1st pass: 344.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148160 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410678 -8.56D+01 1.07D-07 3.71D-11 2097.7 - d= 0,ls=0.0,diis 2 -76.4266410678 -1.05D-12 2.51D-08 4.73D-11 2101.2 + d= 0,ls=0.0,diis 1 -76.4266410681 -8.56D+01 1.07D-07 3.72D-11 345.1 + d= 0,ls=0.0,diis 2 -76.4266410681 -1.93D-12 2.52D-08 4.74D-11 345.5 - Total DFT energy = -76.426641067835 - One electron energy = -123.079280340272 - Coulomb energy = 46.758036597014 - Exchange-Corr. energy = -9.295417006201 - Nuclear repulsion energy = 9.190019681624 + Total DFT energy = -76.426641068072 + One electron energy = -123.079280050944 + Coulomb energy = 46.758036447842 + Exchange-Corr. energy = -9.295416990342 + Nuclear repulsion energy = 9.190019525372 - Numeric. integr. density = 10.000000013866 + Numeric. integr. density = 10.000000013867 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00957948 y = -2.70231461 z = 0.00000000 + x = 0.00958019 y = -2.70231507 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.920920759374 -1.008727962305 0.000000000000 - -1.008727962305 5.606781617563 0.000000000000 - 0.000000000000 0.000000000000 2.130852769325 + 4.920915971791 -1.008726751392 0.000000000000 + -1.008726751392 5.606786077716 0.000000000000 + 0.000000000000 0.000000000000 2.130853452985 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62549,7 +331624,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -62568,14 +332435,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62590,7 +332457,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62605,7 +332472,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62614,12 +332481,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -62630,19 +332497,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124105 2.881097 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539046 3.585274 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109428 1.073883 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108848 -2.631214 0.000000 0.000159 0.000120 0.000000 - 5 H -0.778148 -3.266520 -1.443230 -0.000083 -0.000080 -0.001217 - 6 H -0.778148 -3.266520 1.443230 -0.000083 -0.000080 0.001217 - + 1 bqO -0.124105 2.881095 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539045 3.585275 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109430 1.073882 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108848 -2.631215 0.000000 0.000159 0.000120 0.000000 + 5 H -0.778149 -3.266519 -1.443230 -0.000083 -0.000080 -0.001217 + 6 H -0.778149 -3.266519 1.443230 -0.000083 -0.000080 0.001217 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.53 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.53 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -62650,24 +332517,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124105 2.881097 0.000000 0.000007 -0.000015 -0.000000 - 2 H 1.539046 3.585274 0.000000 -0.000002 0.000000 0.000000 - 3 H 0.109428 1.073883 0.000000 -0.000008 0.000021 0.000000 - 4 O 0.108848 -2.631214 0.000000 0.000006 -0.000026 0.000000 - 5 H -0.778148 -3.266520 -1.443230 -0.000002 0.000010 -0.000004 - 6 H -0.778148 -3.266520 1.443230 -0.000002 0.000010 0.000004 - - + 1 O -0.124105 2.881095 0.000000 0.000007 -0.000015 0.000000 + 2 H 1.539045 3.585275 0.000000 -0.000002 0.000000 -0.000000 + 3 H 0.109430 1.073882 0.000000 -0.000008 0.000021 0.000000 + 4 O 0.108848 -2.631215 0.000000 0.000006 -0.000026 0.000000 + 5 H -0.778149 -3.266519 -1.443230 -0.000002 0.000010 -0.000004 + 6 H -0.778149 -3.266519 1.443230 -0.000002 0.000010 0.000004 - BSSE error = 0.000115807754 - Supermolecular energy = -152.860112680622 - Corrected energy = -152.859996872868 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115807772 + Supermolecular energy = -152.860112680621 + Corrected energy = -152.859996872848 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -152.85999687 4.1D-09 0.00002 0.00001 0.00009 0.00014 2115.8 +@ 14 -152.85999687 4.1D-09 0.00002 0.00001 0.00009 0.00014 347.3 ok @@ -62676,7 +332543,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -62684,29 +332551,29 @@ task dft optimize 3 Stretch 3 4 1.96065 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.62794 0.00000 - 7 Bend 2 1 3 105.58469 0.00000 - 8 Bend 3 4 5 110.56227 -0.00001 - 9 Bend 3 4 6 110.56227 -0.00001 - 10 Bend 5 4 6 105.82341 0.00000 - 11 Torsion 1 3 4 5 58.42838 -0.00000 - 12 Torsion 1 3 4 6 -58.42838 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.62784 0.00000 + 7 Bend 2 1 3 105.58468 0.00000 + 8 Bend 3 4 5 110.56222 -0.00001 + 9 Bend 3 4 6 110.56222 -0.00001 + 10 Bend 5 4 6 105.82340 0.00000 + 11 Torsion 1 3 4 5 58.42834 -0.00000 + 12 Torsion 1 3 4 6 -58.42834 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62714,6 +332581,12 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -62736,6 +332609,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -62748,6 +332622,11 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -62756,6 +332635,786 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -62769,12 +333428,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -62793,14 +333452,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -62813,7 +333472,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -62828,7 +333487,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -62844,90 +333503,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2115.9 - Time prior to 1st pass: 2115.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 347.5 + Time prior to 1st pass: 347.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148160 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126678 -1.89D+02 1.90D-06 9.16D-08 2118.1 - d= 0,ls=0.0,diis 2 -152.8601126773 -9.58D-09 8.09D-07 4.56D-09 2120.2 - d= 0,ls=0.0,diis 3 -152.8601126774 -4.04D-11 2.78D-07 5.25D-09 2122.4 + d= 0,ls=0.0,diis 1 -152.8601126677 -1.89D+02 1.90D-06 9.17D-08 347.8 + d= 0,ls=0.0,diis 2 -152.8601126773 -9.60D-09 8.09D-07 4.57D-09 348.2 + d= 0,ls=0.0,diis 3 -152.8601126774 -3.77D-11 2.78D-07 5.26D-09 348.5 - Total DFT energy = -152.860112677379 - One electron energy = -282.596002099537 - Coulomb energy = 111.745837297958 - Exchange-Corr. energy = -18.599710838011 - Nuclear repulsion energy = 36.589762962211 + Total DFT energy = -152.860112677375 + One electron energy = -282.596006882220 + Coulomb energy = 111.745839636731 + Exchange-Corr. energy = -18.599710856242 + Nuclear repulsion energy = 36.589765424355 - Numeric. integr. density = 19.999999998631 + Numeric. integr. density = 19.999999998629 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00423644 y = 0.05862463 z = 0.00000000 + x = -0.00423624 y = 0.05862386 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205993725674 -0.518281639751 0.000000000000 - -0.518281639751 8.252907767836 0.000000000000 - 0.000000000000 0.000000000000 283.062042780101 - - + 283.205918558587 -0.518232910310 0.000000000000 + -0.518232910310 8.252910630955 0.000000000000 + 0.000000000000 0.000000000000 283.061971443918 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06565903 1.52466474 0.00000000 - 2 H 1.0000 0.81447413 1.89722548 0.00000000 - 3 H 1.0000 0.05784301 0.56831746 0.00000000 - + 1 O 8.0000 -0.06565921 1.52466408 0.00000000 + 2 H 1.0000 0.81447356 1.89722573 0.00000000 + 3 H 1.0000 0.05784397 0.56831700 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -62936,26 +333594,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05753363 -1.39231174 0.00000000 - 2 H 1.0000 -0.41174373 -1.72864003 -0.76372504 - 3 H 1.0000 -0.41174373 -1.72864003 0.76372504 - + 1 O 8.0000 0.05753407 -1.39231206 0.00000000 + 2 H 1.0000 -0.41174406 -1.72863944 -0.76372499 + 3 H 1.0000 -0.41174406 -1.72863944 0.76372499 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -62964,12 +333622,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63019,6 +333677,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -63031,7 +334481,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63050,14 +334500,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63070,7 +334520,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63085,7 +334535,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63101,52 +334551,51 @@ task dft optimize - Time after variat. SCF: 2122.4 - Time prior to 1st pass: 2122.4 - Local filesystem for scratch_dir + Time after variat. SCF: 348.7 + Time prior to 1st pass: 348.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148140 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745110 -8.56D+01 7.91D-07 1.34D-08 2122.9 - d= 0,ls=0.0,diis 2 -76.4264745125 -1.47D-09 1.33D-07 1.89D-10 2123.5 - d= 0,ls=0.0,diis 3 -76.4264745126 -3.08D-11 3.78D-08 6.23D-12 2124.0 + d= 0,ls=0.0,diis 1 -76.4264745120 -8.56D+01 7.92D-07 1.34D-08 348.8 + d= 0,ls=0.0,diis 2 -76.4264745135 -1.48D-09 1.33D-07 1.90D-10 348.9 + d= 0,ls=0.0,diis 3 -76.4264745135 -3.07D-11 3.79D-08 6.25D-12 349.1 - Total DFT energy = -76.426474512551 - One electron energy = -123.034266086831 - Coulomb energy = 46.734585976363 - Exchange-Corr. energy = -9.292511137098 - Nuclear repulsion energy = 9.165716735015 + Total DFT energy = -76.426474513519 + One electron energy = -123.034266510921 + Coulomb energy = 46.734586174499 + Exchange-Corr. energy = -9.292511162579 + Nuclear repulsion energy = 9.165716985482 - Numeric. integr. density = 10.000000012046 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01794893 y = 2.81946651 z = 0.00000000 + x = -0.01794919 y = 2.81946538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722565218892 -0.873040793990 0.000000000000 - -0.873040793990 2.639951848656 0.000000000000 - 0.000000000000 0.000000000000 6.362517067548 - + 3.722566536406 -0.873039188569 0.000000000000 + -0.873039188569 2.639950148536 0.000000000000 + 0.000000000000 0.000000000000 6.362516684942 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63196,6 +334645,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -63208,7 +335449,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63227,14 +335468,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63249,7 +335490,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63264,7 +335505,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63280,52 +335521,52 @@ task dft optimize - Time after variat. SCF: 2124.0 - Time prior to 1st pass: 2124.0 - Local filesystem for scratch_dir + Time after variat. SCF: 349.2 + Time prior to 1st pass: 349.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148140 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903199 -8.56D+01 1.05D-06 1.69D-08 2127.6 - d= 0,ls=0.0,diis 2 -76.4265903215 -1.70D-09 2.89D-07 7.64D-10 2131.1 - d= 0,ls=0.0,diis 3 -76.4265903216 -1.73D-12 1.09D-07 9.50D-10 2134.6 + d= 0,ls=0.0,diis 1 -76.4265903208 -8.56D+01 1.05D-06 1.69D-08 349.6 + d= 0,ls=0.0,diis 2 -76.4265903225 -1.70D-09 2.90D-07 7.66D-10 350.0 + d= 0,ls=0.0,diis 3 -76.4265903225 -2.46D-12 1.09D-07 9.52D-10 350.4 - Total DFT energy = -76.426590321551 - One electron energy = -123.036018714211 - Coulomb energy = 46.736574714775 - Exchange-Corr. energy = -9.292863057131 - Nuclear repulsion energy = 9.165716735015 + Total DFT energy = -76.426590322540 + One electron energy = -123.036019060248 + Coulomb energy = 46.736574824026 + Exchange-Corr. energy = -9.292863071800 + Nuclear repulsion energy = 9.165716985482 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 10.7s + Total iterative time = 1.3s center of mass -------------- - x = -0.01794893 y = 2.81946651 z = 0.00000000 + x = -0.01794919 y = 2.81946538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722565218892 -0.873040793990 0.000000000000 - -0.873040793990 2.639951848656 0.000000000000 - 0.000000000000 0.000000000000 6.362517067548 - + 3.722566536406 -0.873039188569 0.000000000000 + -0.873039188569 2.639950148536 0.000000000000 + 0.000000000000 0.000000000000 6.362516684942 + NWChem DFT Module ----------------- - - + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63375,6 +335616,797 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -63387,7 +336419,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63406,14 +336438,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63426,7 +336458,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63441,7 +336473,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63457,52 +336489,88 @@ task dft optimize - Time after variat. SCF: 2134.7 - Time prior to 1st pass: 2134.7 - Local filesystem for scratch_dir + Time after variat. SCF: 350.6 + Time prior to 1st pass: 350.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148120 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299904 -8.56D+01 2.56D-06 7.41D-08 2135.2 - d= 0,ls=0.0,diis 2 -76.4265299980 -7.63D-09 3.12D-07 1.24D-09 2135.7 - d= 0,ls=0.0,diis 3 -76.4265299982 -1.72D-10 1.50D-07 4.10D-11 2136.3 + d= 0,ls=0.0,diis 1 -76.4265299905 -8.56D+01 2.56D-06 7.42D-08 350.7 + d= 0,ls=0.0,diis 2 -76.4265299981 -7.64D-09 3.12D-07 1.24D-09 350.8 + d= 0,ls=0.0,diis 3 -76.4265299983 -1.73D-10 1.50D-07 4.10D-11 350.9 - Total DFT energy = -76.426529998169 - One electron energy = -123.077725355113 - Coulomb energy = 46.756260544713 - Exchange-Corr. energy = -9.295086396880 - Nuclear repulsion energy = 9.190021209111 + Total DFT energy = -76.426529998269 + One electron energy = -123.077725065126 + Coulomb energy = 46.756260386760 + Exchange-Corr. energy = -9.295086379725 + Nuclear repulsion energy = 9.190021059823 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00947604 y = -2.70221725 z = 0.00000000 + x = 0.00947670 y = -2.70221766 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.921522378938 -1.008928482483 0.000000000000 - -1.008928482483 5.606182787406 0.000000000000 - 0.000000000000 0.000000000000 2.130846452935 - + 4.921517960897 -1.008927381980 0.000000000000 + -1.008927381980 5.606186891681 0.000000000000 + 0.000000000000 0.000000000000 2.130847106954 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63552,6 +336620,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -63564,7 +337387,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63583,14 +337406,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63605,7 +337428,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63620,7 +337443,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63636,116 +337459,115 @@ task dft optimize - Time after variat. SCF: 2136.3 - Time prior to 1st pass: 2136.3 - Local filesystem for scratch_dir + Time after variat. SCF: 351.1 + Time prior to 1st pass: 351.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148120 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410477 -8.56D+01 1.74D-06 7.55D-08 2139.9 - d= 0,ls=0.0,diis 2 -76.4266410558 -8.07D-09 7.46D-07 3.41D-09 2143.4 - d= 0,ls=0.0,diis 3 -76.4266410559 -6.37D-11 2.45D-07 3.73D-09 2147.0 + d= 0,ls=0.0,diis 1 -76.4266410479 -8.56D+01 1.74D-06 7.56D-08 351.5 + d= 0,ls=0.0,diis 2 -76.4266410560 -8.09D-09 7.47D-07 3.41D-09 351.9 + d= 0,ls=0.0,diis 3 -76.4266410561 -6.25D-11 2.45D-07 3.73D-09 352.3 - Total DFT energy = -76.426641055883 - One electron energy = -123.079395555466 - Coulomb energy = 46.758166051197 - Exchange-Corr. energy = -9.295432760725 - Nuclear repulsion energy = 9.190021209111 + Total DFT energy = -76.426641056079 + One electron energy = -123.079395339251 + Coulomb energy = 46.758165977299 + Exchange-Corr. energy = -9.295432753950 + Nuclear repulsion energy = 9.190021059823 Numeric. integr. density = 10.000000013875 - Total iterative time = 10.7s + Total iterative time = 1.2s center of mass -------------- - x = 0.00947604 y = -2.70221725 z = 0.00000000 + x = 0.00947670 y = -2.70221766 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.921522378938 -1.008928482483 0.000000000000 - -1.008928482483 5.606182787406 0.000000000000 - 0.000000000000 0.000000000000 2.130846452935 + 4.921517960897 -1.008927381980 0.000000000000 + -1.008927381980 5.606186891681 0.000000000000 + 0.000000000000 0.000000000000 2.130847106954 - BSSE error = 0.000115809001 - Supermolecular energy = -152.860112677379 - Corrected energy = -152.859996868378 + BSSE error = 0.000115809021 + Supermolecular energy = -152.860112677375 + Corrected energy = -152.859996868355 Line search: step= 1.00 grad=-5.7D-09 hess= 1.0D-08 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 15 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06565903 1.52466474 0.00000000 - 2 H 1.0000 0.81447413 1.89722548 0.00000000 - 3 H 1.0000 0.05784301 0.56831746 0.00000000 - 4 O 8.0000 0.05753363 -1.39231174 0.00000000 - 5 H 1.0000 -0.41174373 -1.72864003 -0.76372504 - 6 H 1.0000 -0.41174373 -1.72864003 0.76372504 - + 1 O 8.0000 -0.06565921 1.52466408 0.00000000 + 2 H 1.0000 0.81447356 1.89722573 0.00000000 + 3 H 1.0000 0.05784397 0.56831700 0.00000000 + 4 O 8.0000 0.05753407 -1.39231206 0.00000000 + 5 H 1.0000 -0.41174406 -1.72863944 -0.76372499 + 6 H 1.0000 -0.41174406 -1.72863944 0.76372499 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897629622 + + Effective nuclear repulsion energy (a.u.) 36.5897654244 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0305634965 0.1267757408 0.0000000000 - + -0.0305601290 0.1267627485 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63795,6 +337617,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -63808,12 +338422,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -63832,14 +338446,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -63852,7 +338466,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -63867,7 +338481,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -63883,70 +338497,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2147.0 - Time prior to 1st pass: 2147.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 352.5 + Time prior to 1st pass: 352.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148120 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126778 -1.89D+02 9.60D-08 3.96D-11 2149.2 - d= 0,ls=0.0,diis 2 -152.8601126778 -5.63D-12 2.29D-08 5.24D-11 2151.4 + d= 0,ls=0.0,diis 1 -152.8601126778 -1.89D+02 9.62D-08 3.97D-11 352.9 + d= 0,ls=0.0,diis 2 -152.8601126778 -3.05D-11 2.29D-08 5.25D-11 353.2 - Total DFT energy = -152.860112677810 - One electron energy = -282.595924057866 - Coulomb energy = 111.745749079979 - Exchange-Corr. energy = -18.599700662135 - Nuclear repulsion energy = 36.589762962211 + Total DFT energy = -152.860112677806 + One electron energy = -282.595928824869 + Coulomb energy = 111.745751401413 + Exchange-Corr. energy = -18.599700678705 + Nuclear repulsion energy = 36.589765424355 - Numeric. integr. density = 19.999999998631 + Numeric. integr. density = 19.999999998629 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00423644 y = 0.05862463 z = 0.00000000 + x = -0.00423624 y = 0.05862386 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.205993725674 -0.518281639751 0.000000000000 - -0.518281639751 8.252907767836 0.000000000000 - 0.000000000000 0.000000000000 283.062042780101 + 283.205918558587 -0.518232910310 0.000000000000 + -0.518232910310 8.252910630955 0.000000000000 + 0.000000000000 0.000000000000 283.061971443918 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -63995,7 +338608,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -64014,14 +339419,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64034,7 +339439,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64049,7 +339454,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64058,12 +339463,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -64075,39 +339480,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124078 2.881199 0.000000 0.000028 -0.000021 0.000000 - 2 H 1.539133 3.585236 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109307 1.073964 0.000000 -0.000014 0.000112 0.000000 - 4 O 0.108723 -2.631088 0.000000 -0.000010 -0.000080 0.000000 - 5 H -0.778083 -3.266656 -1.443231 0.000001 -0.000014 0.000004 - 6 H -0.778083 -3.266656 1.443231 0.000001 -0.000014 -0.000004 - + 1 O -0.124078 2.881197 0.000000 0.000028 -0.000021 0.000000 + 2 H 1.539132 3.585237 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109309 1.073963 0.000000 -0.000014 0.000112 0.000000 + 4 O 0.108724 -2.631088 0.000000 -0.000010 -0.000080 0.000000 + 5 H -0.778083 -3.266655 -1.443231 0.000001 -0.000014 0.000004 + 6 H -0.778083 -3.266655 1.443231 0.000001 -0.000014 -0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06565903 1.52466474 0.00000000 - 2 H 1.0000 0.81447413 1.89722548 0.00000000 - 3 H 1.0000 0.05784301 0.56831746 0.00000000 - + 1 O 8.0000 -0.06565921 1.52466408 0.00000000 + 2 H 1.0000 0.81447356 1.89722573 0.00000000 + 3 H 1.0000 0.05784397 0.56831700 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -64116,26 +339521,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05753363 -1.39231174 0.00000000 - 2 H 1.0000 -0.41174373 -1.72864003 -0.76372504 - 3 H 1.0000 -0.41174373 -1.72864003 0.76372504 - + 1 O 8.0000 0.05753407 -1.39231206 0.00000000 + 2 H 1.0000 -0.41174406 -1.72863944 -0.76372499 + 3 H 1.0000 -0.41174406 -1.72863944 0.76372499 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -64144,12 +339549,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64199,6 +339604,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -64211,7 +340408,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -64230,14 +340427,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64250,7 +340447,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64265,7 +340462,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64281,46 +340478,45 @@ task dft optimize - Time after variat. SCF: 2160.5 - Time prior to 1st pass: 2160.5 - Local filesystem for scratch_dir + Time after variat. SCF: 355.0 + Time prior to 1st pass: 355.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148120 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745126 -8.56D+01 9.37D-09 1.10D-12 2161.1 - d= 0,ls=0.0,diis 2 -76.4264745126 3.27D-13 4.85D-09 1.00D-12 2161.6 + d= 0,ls=0.0,diis 1 -76.4264745135 -8.56D+01 9.39D-09 1.11D-12 355.1 + d= 0,ls=0.0,diis 2 -76.4264745135 -3.98D-13 4.86D-09 1.00D-12 355.2 - Total DFT energy = -76.426474512551 - One electron energy = -123.034266491375 - Coulomb energy = 46.734586435682 - Exchange-Corr. energy = -9.292511191873 - Nuclear repulsion energy = 9.165716735015 + Total DFT energy = -76.426474513520 + One electron energy = -123.034266916175 + Coulomb energy = 46.734586634621 + Exchange-Corr. energy = -9.292511217449 + Nuclear repulsion energy = 9.165716985482 - Numeric. integr. density = 10.000000012044 + Numeric. integr. density = 10.000000012051 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01794893 y = 2.81946651 z = 0.00000000 + x = -0.01794919 y = 2.81946538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722565218892 -0.873040793990 0.000000000000 - -0.873040793990 2.639951848656 0.000000000000 - 0.000000000000 0.000000000000 6.362517067548 + 3.722566536406 -0.873039188569 0.000000000000 + -0.873039188569 2.639950148536 0.000000000000 + 0.000000000000 0.000000000000 6.362516684942 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64369,7 +340565,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -64388,14 +341376,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64408,7 +341396,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64423,7 +341411,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64432,12 +341420,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -64448,22 +341436,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124078 2.881199 0.000000 0.000447 0.008030 0.000000 - 2 H 1.539133 3.585236 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.109307 1.073964 0.000000 0.000589 -0.008083 -0.000000 - + 1 O -0.124078 2.881197 0.000000 0.000447 0.008029 -0.000000 + 2 H 1.539132 3.585237 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109309 1.073963 0.000000 0.000589 -0.008083 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64471,6 +341459,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -64510,6 +341516,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -64525,7 +342305,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -64544,14 +342324,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64566,7 +342346,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64581,7 +342361,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64597,46 +342377,45 @@ task dft optimize - Time after variat. SCF: 2163.2 - Time prior to 1st pass: 2163.2 - Local filesystem for scratch_dir + Time after variat. SCF: 355.7 + Time prior to 1st pass: 355.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148120 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903216 -8.56D+01 2.68D-08 2.84D-12 2166.8 - d= 0,ls=0.0,diis 2 -76.4265903216 -5.12D-13 6.49D-09 3.11D-12 2170.3 + d= 0,ls=0.0,diis 1 -76.4265903226 -8.56D+01 2.69D-08 2.85D-12 356.1 + d= 0,ls=0.0,diis 2 -76.4265903226 2.84D-14 6.50D-09 3.13D-12 356.6 - Total DFT energy = -76.426590321629 - One electron energy = -123.036078823796 - Coulomb energy = 46.736643175783 - Exchange-Corr. energy = -9.292871408631 - Nuclear repulsion energy = 9.165716735015 + Total DFT energy = -76.426590322617 + One electron energy = -123.036079238114 + Coulomb energy = 46.736643362791 + Exchange-Corr. energy = -9.292871432776 + Nuclear repulsion energy = 9.165716985482 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01794893 y = 2.81946651 z = 0.00000000 + x = -0.01794919 y = 2.81946538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722565218892 -0.873040793990 0.000000000000 - -0.873040793990 2.639951848656 0.000000000000 - 0.000000000000 0.000000000000 6.362517067548 + 3.722566536406 -0.873039188569 0.000000000000 + -0.873039188569 2.639950148536 0.000000000000 + 0.000000000000 0.000000000000 6.362516684942 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64685,7 +342464,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -64704,14 +343275,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64726,7 +343297,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64741,7 +343312,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64750,12 +343321,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -64766,25 +343337,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124078 2.881199 0.000000 0.000471 0.008012 0.000000 - 2 H 1.539133 3.585236 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.109307 1.073964 0.000000 0.000584 -0.008012 -0.000000 - 4 bqO 0.108723 -2.631088 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778083 -3.266656 -1.443231 0.000000 -0.000004 0.000001 - 6 bqH -0.778083 -3.266656 1.443231 0.000000 -0.000004 -0.000001 - + 1 O -0.124078 2.881197 0.000000 0.000471 0.008012 -0.000000 + 2 H 1.539132 3.585237 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.109309 1.073963 0.000000 0.000584 -0.008012 -0.000000 + 4 bqO 0.108724 -2.631088 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778083 -3.266655 -1.443231 0.000000 -0.000004 0.000001 + 6 bqH -0.778083 -3.266655 1.443231 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -64834,6 +343405,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -64846,7 +344209,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -64865,14 +344228,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -64885,7 +344248,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -64900,7 +344263,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -64916,46 +344279,45 @@ task dft optimize - Time after variat. SCF: 2185.0 - Time prior to 1st pass: 2185.0 - Local filesystem for scratch_dir + Time after variat. SCF: 358.4 + Time prior to 1st pass: 358.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148120 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299982 -8.56D+01 5.05D-08 4.80D-12 2185.5 - d= 0,ls=0.0,diis 2 -76.4265299982 -2.84D-13 1.58D-08 1.17D-12 2186.1 + d= 0,ls=0.0,diis 1 -76.4265299983 -8.56D+01 5.05D-08 4.80D-12 358.5 + d= 0,ls=0.0,diis 2 -76.4265299983 -9.24D-13 1.58D-08 1.17D-12 358.6 - Total DFT energy = -76.426529998177 - One electron energy = -123.077725851897 - Coulomb energy = 46.756261110107 - Exchange-Corr. energy = -9.295086465498 - Nuclear repulsion energy = 9.190021209111 + Total DFT energy = -76.426529998278 + One electron energy = -123.077725561704 + Coulomb energy = 46.756260951917 + Exchange-Corr. energy = -9.295086448313 + Nuclear repulsion energy = 9.190021059823 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.1s + Total iterative time = 0.2s center of mass -------------- - x = 0.00947604 y = -2.70221725 z = 0.00000000 + x = 0.00947670 y = -2.70221766 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.921522378938 -1.008928482483 0.000000000000 - -1.008928482483 5.606182787406 0.000000000000 - 0.000000000000 0.000000000000 2.130846452935 + 4.921517960897 -1.008927381980 0.000000000000 + -1.008927381980 5.606186891681 0.000000000000 + 0.000000000000 0.000000000000 2.130847106954 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65004,7 +344366,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -65023,14 +345177,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65043,7 +345197,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65058,7 +345212,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65067,12 +345221,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -65083,22 +345237,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.108723 -2.631088 0.000000 0.000171 0.000122 0.000000 - 2 H -0.778083 -3.266656 -1.443231 -0.000085 -0.000061 -0.001224 - 3 H -0.778083 -3.266656 1.443231 -0.000085 -0.000061 0.001224 - + 1 O 0.108724 -2.631088 0.000000 0.000171 0.000122 0.000000 + 2 H -0.778083 -3.266655 -1.443231 -0.000085 -0.000061 -0.001224 + 3 H -0.778083 -3.266655 1.443231 -0.000085 -0.000061 0.001224 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65148,6 +345302,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -65160,7 +346106,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65179,14 +346125,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65201,7 +346147,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65216,7 +346162,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65232,46 +346178,45 @@ task dft optimize - Time after variat. SCF: 2187.7 - Time prior to 1st pass: 2187.7 - Local filesystem for scratch_dir + Time after variat. SCF: 359.1 + Time prior to 1st pass: 359.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148120 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410562 -8.56D+01 1.00D-07 3.28D-11 2191.3 - d= 0,ls=0.0,diis 2 -76.4266410562 -1.90D-12 2.36D-08 4.16D-11 2194.8 + d= 0,ls=0.0,diis 1 -76.4266410564 -8.56D+01 1.00D-07 3.28D-11 359.6 + d= 0,ls=0.0,diis 2 -76.4266410564 -1.08D-12 2.36D-08 4.17D-11 360.0 - Total DFT energy = -76.426641056187 - One electron energy = -123.079282148484 - Coulomb energy = 46.758036890360 - Exchange-Corr. energy = -9.295417007174 - Nuclear repulsion energy = 9.190021209111 + Total DFT energy = -76.426641056383 + One electron energy = -123.079281871566 + Coulomb energy = 46.758036747321 + Exchange-Corr. energy = -9.295416991961 + Nuclear repulsion energy = 9.190021059823 Numeric. integr. density = 10.000000013875 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00947604 y = -2.70221725 z = 0.00000000 + x = 0.00947670 y = -2.70221766 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.921522378938 -1.008928482483 0.000000000000 - -1.008928482483 5.606182787406 0.000000000000 - 0.000000000000 0.000000000000 2.130846452935 + 4.921517960897 -1.008927381980 0.000000000000 + -1.008927381980 5.606186891681 0.000000000000 + 0.000000000000 0.000000000000 2.130847106954 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65320,7 +346265,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -65339,14 +347076,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65361,7 +347098,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65376,7 +347113,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65385,12 +347122,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -65401,19 +347138,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124078 2.881199 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539133 3.585236 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109307 1.073964 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108723 -2.631088 0.000000 0.000159 0.000120 0.000000 - 5 H -0.778083 -3.266656 -1.443231 -0.000083 -0.000080 -0.001217 - 6 H -0.778083 -3.266656 1.443231 -0.000083 -0.000080 0.001217 - + 1 bqO -0.124078 2.881197 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539132 3.585237 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109309 1.073963 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108724 -2.631088 0.000000 0.000159 0.000120 0.000000 + 5 H -0.778083 -3.266655 -1.443231 -0.000083 -0.000080 -0.001217 + 6 H -0.778083 -3.266655 1.443231 -0.000083 -0.000080 0.001217 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -65421,24 +347158,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124078 2.881199 0.000000 0.000006 -0.000015 -0.000000 - 2 H 1.539133 3.585236 0.000000 -0.000001 0.000000 0.000000 - 3 H 0.109307 1.073964 0.000000 -0.000008 0.000020 0.000000 - 4 O 0.108723 -2.631088 0.000000 0.000006 -0.000024 0.000000 - 5 H -0.778083 -3.266656 -1.443231 -0.000002 0.000009 -0.000004 - 6 H -0.778083 -3.266656 1.443231 -0.000002 0.000009 0.000004 - - + 1 O -0.124078 2.881197 0.000000 0.000006 -0.000015 0.000000 + 2 H 1.539132 3.585237 0.000000 -0.000001 0.000000 -0.000000 + 3 H 0.109309 1.073963 0.000000 -0.000008 0.000020 0.000000 + 4 O 0.108724 -2.631088 0.000000 0.000006 -0.000024 0.000000 + 5 H -0.778083 -3.266655 -1.443231 -0.000002 0.000009 -0.000004 + 6 H -0.778083 -3.266655 1.443231 -0.000002 0.000009 0.000004 - BSSE error = 0.000115809078 - Supermolecular energy = -152.860112677810 - Corrected energy = -152.859996868732 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115809097 + Supermolecular energy = -152.860112677806 + Corrected energy = -152.859996868710 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -152.85999687 4.1D-09 0.00001 0.00001 0.00008 0.00014 2209.5 +@ 15 -152.85999687 4.1D-09 0.00001 0.00001 0.00008 0.00014 361.7 ok ok @@ -65447,7 +347184,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -65455,29 +347192,29 @@ task dft optimize 3 Stretch 3 4 1.96063 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.63255 0.00000 - 7 Bend 2 1 3 105.58455 0.00000 - 8 Bend 3 4 5 110.57119 -0.00001 - 9 Bend 3 4 6 110.57119 -0.00001 - 10 Bend 5 4 6 105.82352 0.00000 - 11 Torsion 1 3 4 5 58.43389 -0.00000 - 12 Torsion 1 3 4 6 -58.43389 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.63246 0.00000 + 7 Bend 2 1 3 105.58454 0.00000 + 8 Bend 3 4 5 110.57114 -0.00001 + 9 Bend 3 4 6 110.57114 -0.00001 + 10 Bend 5 4 6 105.82351 0.00000 + 11 Torsion 1 3 4 5 58.43385 -0.00000 + 12 Torsion 1 3 4 6 -58.43385 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65527,6 +347264,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -65540,12 +348069,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65564,14 +348093,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65584,7 +348113,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65599,7 +348128,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65615,90 +348144,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2209.6 - Time prior to 1st pass: 2209.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 361.9 + Time prior to 1st pass: 361.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148120 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126656 -1.89D+02 1.81D-06 8.29D-08 2211.8 - d= 0,ls=0.0,diis 2 -152.8601126743 -8.70D-09 7.64D-07 4.09D-09 2213.9 - d= 0,ls=0.0,diis 3 -152.8601126743 -3.53D-11 2.62D-07 4.71D-09 2216.1 + d= 0,ls=0.0,diis 1 -152.8601126656 -1.89D+02 1.81D-06 8.30D-08 362.3 + d= 0,ls=0.0,diis 2 -152.8601126743 -8.73D-09 7.65D-07 4.10D-09 362.6 + d= 0,ls=0.0,diis 3 -152.8601126744 -3.43D-11 2.62D-07 4.71D-09 363.0 - Total DFT energy = -152.860112674349 - One electron energy = -282.596027409069 - Coulomb energy = 111.745858251047 - Exchange-Corr. energy = -18.599710626984 - Nuclear repulsion energy = 36.589767110656 + Total DFT energy = -152.860112674360 + One electron energy = -282.596031948312 + Coulomb energy = 111.745860470961 + Exchange-Corr. energy = -18.599710644293 + Nuclear repulsion energy = 36.589769447283 - Numeric. integr. density = 19.999999998647 + Numeric. integr. density = 19.999999998646 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00427480 y = 0.05871515 z = 0.00000000 + x = -0.00427461 y = 0.05871445 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206106350397 -0.524488563031 0.000000000000 - -0.524488563031 8.252418201802 0.000000000000 - 0.000000000000 0.000000000000 283.061665755221 - - + 283.206035109292 -0.524442891180 0.000000000000 + -0.524442891180 8.252420886871 0.000000000000 + 0.000000000000 0.000000000000 283.061598130031 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06564522 1.52471639 0.00000000 - 2 H 1.0000 0.81451816 1.89720567 0.00000000 - 3 H 1.0000 0.05778169 0.56835863 0.00000000 - + 1 O 8.0000 -0.06564539 1.52471577 0.00000000 + 2 H 1.0000 0.81451765 1.89720588 0.00000000 + 3 H 1.0000 0.05778256 0.56835821 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -65707,26 +348235,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05747104 -1.39224826 0.00000000 - 2 H 1.0000 -0.41171070 -1.72870827 -0.76372504 - 3 H 1.0000 -0.41171070 -1.72870827 0.76372504 - + 1 O 8.0000 0.05747145 -1.39224855 0.00000000 + 2 H 1.0000 -0.41171100 -1.72870772 -0.76372500 + 3 H 1.0000 -0.41171100 -1.72870772 0.76372500 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -65735,12 +348263,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65790,6 +348318,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -65802,7 +349122,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65821,14 +349141,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -65841,7 +349161,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -65856,7 +349176,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -65872,52 +349192,51 @@ task dft optimize - Time after variat. SCF: 2216.1 - Time prior to 1st pass: 2216.1 - Local filesystem for scratch_dir + Time after variat. SCF: 363.1 + Time prior to 1st pass: 363.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148100 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745014 -8.56D+01 7.62D-07 1.24D-08 2216.7 - d= 0,ls=0.0,diis 2 -76.4264745028 -1.37D-09 1.28D-07 1.76D-10 2217.2 - d= 0,ls=0.0,diis 3 -76.4264745028 -2.82D-11 3.62D-08 5.35D-12 2217.7 + d= 0,ls=0.0,diis 1 -76.4264745023 -8.56D+01 7.63D-07 1.24D-08 363.3 + d= 0,ls=0.0,diis 2 -76.4264745037 -1.37D-09 1.28D-07 1.76D-10 363.4 + d= 0,ls=0.0,diis 3 -76.4264745037 -2.82D-11 3.63D-08 5.37D-12 363.5 - Total DFT energy = -76.426474502802 - One electron energy = -123.034257955685 - Coulomb energy = 46.734580464476 - Exchange-Corr. energy = -9.292510493555 - Nuclear repulsion energy = 9.165713481962 + Total DFT energy = -76.426474503691 + One electron energy = -123.034258355462 + Coulomb energy = 46.734580651728 + Exchange-Corr. energy = -9.292510517678 + Nuclear repulsion energy = 9.165713717720 - Numeric. integr. density = 10.000000012234 + Numeric. integr. density = 10.000000012246 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01792758 y = 2.81955545 z = 0.00000000 + x = -0.01792783 y = 2.81955440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722426481756 -0.873120163028 0.000000000000 - -0.873120163028 2.640094726812 0.000000000000 - 0.000000000000 0.000000000000 6.362521208568 - + 3.722427639356 -0.873118685185 0.000000000000 + -0.873118685185 2.640093208184 0.000000000000 + 0.000000000000 0.000000000000 6.362520847539 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -65967,6 +349286,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -65979,7 +350090,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -65998,14 +350109,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66020,7 +350131,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66035,7 +350146,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66051,52 +350162,51 @@ task dft optimize - Time after variat. SCF: 2217.7 - Time prior to 1st pass: 2217.7 - Local filesystem for scratch_dir + Time after variat. SCF: 363.6 + Time prior to 1st pass: 363.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148100 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903114 -8.56D+01 9.99D-07 1.56D-08 2221.3 - d= 0,ls=0.0,diis 2 -76.4265903129 -1.57D-09 2.80D-07 7.15D-10 2224.8 - d= 0,ls=0.0,diis 3 -76.4265903129 -1.93D-12 1.05D-07 8.89D-10 2228.3 + d= 0,ls=0.0,diis 1 -76.4265903123 -8.56D+01 1.00D-06 1.57D-08 364.1 + d= 0,ls=0.0,diis 2 -76.4265903139 -1.58D-09 2.80D-07 7.16D-10 364.5 + d= 0,ls=0.0,diis 3 -76.4265903139 -2.32D-12 1.05D-07 8.91D-10 364.9 - Total DFT energy = -76.426590312949 - One electron energy = -123.036014703943 - Coulomb energy = 46.736573895067 - Exchange-Corr. energy = -9.292862986036 - Nuclear repulsion energy = 9.165713481962 + Total DFT energy = -76.426590313857 + One electron energy = -123.036015031738 + Coulomb energy = 46.736574000347 + Exchange-Corr. energy = -9.292863000187 + Nuclear repulsion energy = 9.165713717720 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01792758 y = 2.81955545 z = 0.00000000 + x = -0.01792783 y = 2.81955440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722426481756 -0.873120163028 0.000000000000 - -0.873120163028 2.640094726812 0.000000000000 - 0.000000000000 0.000000000000 6.362521208568 - + 3.722427639356 -0.873118685185 0.000000000000 + -0.873118685185 2.640093208184 0.000000000000 + 0.000000000000 0.000000000000 6.362520847539 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66108,6 +350218,7 @@ task dft optimize angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66115,6 +350226,456 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -66142,10 +350703,351 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -66158,7 +351060,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66177,14 +351079,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66197,7 +351099,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66212,7 +351114,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66228,52 +351130,51 @@ task dft optimize - Time after variat. SCF: 2228.4 - Time prior to 1st pass: 2228.4 - Local filesystem for scratch_dir + Time after variat. SCF: 365.0 + Time prior to 1st pass: 365.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148089 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299915 -8.56D+01 2.43D-06 6.67D-08 2228.9 - d= 0,ls=0.0,diis 2 -76.4265299984 -6.88D-09 2.96D-07 1.12D-09 2229.4 - d= 0,ls=0.0,diis 3 -76.4265299985 -1.55D-10 1.42D-07 4.08D-11 2229.9 + d= 0,ls=0.0,diis 1 -76.4265299916 -8.56D+01 2.43D-06 6.68D-08 365.1 + d= 0,ls=0.0,diis 2 -76.4265299985 -6.88D-09 2.96D-07 1.12D-09 365.3 + d= 0,ls=0.0,diis 3 -76.4265299987 -1.55D-10 1.43D-07 4.08D-11 365.4 - Total DFT energy = -76.426529998525 - One electron energy = -123.077728994841 - Coulomb energy = 46.756258571738 - Exchange-Corr. energy = -9.295086136693 - Nuclear repulsion energy = 9.190026561271 + Total DFT energy = -76.426529998668 + One electron energy = -123.077728717270 + Coulomb energy = 46.756258419014 + Exchange-Corr. energy = -9.295086120088 + Nuclear repulsion energy = 9.190026419675 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00937798 y = -2.70212515 z = 0.00000000 + x = 0.00937861 y = -2.70212551 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922088925012 -1.009117963376 0.000000000000 - -1.009117963376 5.605609193249 0.000000000000 - 0.000000000000 0.000000000000 2.130839321283 - + 4.922084845768 -1.009116964075 0.000000000000 + -1.009116964075 5.605612968060 0.000000000000 + 0.000000000000 0.000000000000 2.130839947696 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66323,6 +351224,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -66335,7 +352028,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66354,14 +352047,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66376,7 +352069,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66391,7 +352084,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66407,124 +352100,115 @@ task dft optimize - Time after variat. SCF: 2230.0 - Time prior to 1st pass: 2230.0 - Local filesystem for scratch_dir + Time after variat. SCF: 365.5 + Time prior to 1st pass: 365.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148089 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410393 -8.56D+01 1.66D-06 6.81D-08 2233.5 - d= 0,ls=0.0,diis 2 -76.4266410466 -7.29D-09 7.03D-07 3.03D-09 2237.0 - d= 0,ls=0.0,diis 3 -76.4266410467 -5.73D-11 2.30D-07 3.29D-09 2240.5 + d= 0,ls=0.0,diis 1 -76.4266410395 -8.56D+01 1.66D-06 6.81D-08 365.9 + d= 0,ls=0.0,diis 2 -76.4266410468 -7.30D-09 7.04D-07 3.03D-09 366.4 + d= 0,ls=0.0,diis 3 -76.4266410469 -5.77D-11 2.30D-07 3.30D-09 366.8 - Total DFT energy = -76.426641046677 - One electron energy = -123.079397374197 - Coulomb energy = 46.758161997808 - Exchange-Corr. energy = -9.295432231559 - Nuclear repulsion energy = 9.190026561271 + Total DFT energy = -76.426641046901 + One electron energy = -123.079397166842 + Coulomb energy = 46.758161925087 + Exchange-Corr. energy = -9.295432224822 + Nuclear repulsion energy = 9.190026419675 - Numeric. integr. density = 10.000000013916 + Numeric. integr. density = 10.000000013881 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00937798 y = -2.70212515 z = 0.00000000 + x = 0.00937861 y = -2.70212551 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922088925012 -1.009117963376 0.000000000000 - -1.009117963376 5.605609193249 0.000000000000 - 0.000000000000 0.000000000000 2.130839321283 + 4.922084845768 -1.009116964075 0.000000000000 + -1.009116964075 5.605612968060 0.000000000000 + 0.000000000000 0.000000000000 2.130839947696 - BSSE error = 0.000115810147 - Supermolecular energy = -152.860112674349 - Corrected energy = -152.859996864202 + BSSE error = 0.000115810166 + Supermolecular energy = -152.860112674360 + Corrected energy = -152.859996864194 Line search: - step= 1.00 grad=-5.1D-09 hess= 9.7D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-5.1D-09 hess= 9.6D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 16 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06564522 1.52471639 0.00000000 - 2 H 1.0000 0.81451816 1.89720567 0.00000000 - 3 H 1.0000 0.05778169 0.56835863 0.00000000 - 4 O 8.0000 0.05747104 -1.39224826 0.00000000 - 5 H 1.0000 -0.41171070 -1.72870827 -0.76372504 - 6 H 1.0000 -0.41171070 -1.72870827 0.76372504 - + 1 O 8.0000 -0.06564539 1.52471577 0.00000000 + 2 H 1.0000 0.81451765 1.89720588 0.00000000 + 3 H 1.0000 0.05778256 0.56835821 0.00000000 + 4 O 8.0000 0.05747145 -1.39224855 0.00000000 + 5 H 1.0000 -0.41171100 -1.72870772 -0.76372500 + 6 H 1.0000 -0.41171100 -1.72870772 0.76372500 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897671107 + + Effective nuclear repulsion energy (a.u.) 36.5897694473 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0312087785 0.1282986491 0.0000000000 - + -0.0312056282 0.1282868045 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66561,6 +352245,806 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -66579,12 +353063,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -66603,14 +353087,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66623,7 +353107,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66638,7 +353122,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66654,70 +353138,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2240.6 - Time prior to 1st pass: 2240.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 367.0 + Time prior to 1st pass: 367.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148089 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126747 -1.89D+02 9.17D-08 3.61D-11 2242.8 - d= 0,ls=0.0,diis 2 -152.8601126747 -8.41D-12 2.19D-08 4.79D-11 2245.0 + d= 0,ls=0.0,diis 1 -152.8601126747 -1.89D+02 9.18D-08 3.62D-11 367.4 + d= 0,ls=0.0,diis 2 -152.8601126747 -4.24D-11 2.19D-08 4.79D-11 367.7 - Total DFT energy = -152.860112674736 - One electron energy = -282.595955431992 - Coulomb energy = 111.745776906435 - Exchange-Corr. energy = -18.599701259836 - Nuclear repulsion energy = 36.589767110656 + Total DFT energy = -152.860112674747 + One electron energy = -282.595959956142 + Coulomb energy = 111.745779109633 + Exchange-Corr. energy = -18.599701275522 + Nuclear repulsion energy = 36.589769447283 - Numeric. integr. density = 19.999999998647 + Numeric. integr. density = 19.999999998646 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00427480 y = 0.05871515 z = 0.00000000 + x = -0.00427461 y = 0.05871445 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206106350397 -0.524488563031 0.000000000000 - -0.524488563031 8.252418201802 0.000000000000 - 0.000000000000 0.000000000000 283.061665755221 + 283.206035109292 -0.524442891180 0.000000000000 + -0.524442891180 8.252420886871 0.000000000000 + 0.000000000000 0.000000000000 283.061598130031 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66766,7 +353249,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -66785,14 +354060,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -66805,7 +354080,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -66820,7 +354095,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -66829,12 +354104,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -66846,39 +354121,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124051 2.881296 0.000000 0.000028 -0.000020 0.000000 - 2 H 1.539216 3.585199 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109192 1.074042 0.000000 -0.000014 0.000111 0.000000 + 1 O -0.124052 2.881295 0.000000 0.000028 -0.000020 0.000000 + 2 H 1.539215 3.585199 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109193 1.074041 0.000000 -0.000014 0.000111 0.000000 4 O 0.108605 -2.630968 0.000000 -0.000011 -0.000079 0.000000 - 5 H -0.778020 -3.266785 -1.443231 0.000001 -0.000014 0.000004 - 6 H -0.778020 -3.266785 1.443231 0.000001 -0.000014 -0.000004 - + 5 H -0.778021 -3.266784 -1.443231 0.000001 -0.000014 0.000004 + 6 H -0.778021 -3.266784 1.443231 0.000001 -0.000014 -0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06564522 1.52471639 0.00000000 - 2 H 1.0000 0.81451816 1.89720567 0.00000000 - 3 H 1.0000 0.05778169 0.56835863 0.00000000 - + 1 O 8.0000 -0.06564539 1.52471577 0.00000000 + 2 H 1.0000 0.81451765 1.89720588 0.00000000 + 3 H 1.0000 0.05778256 0.56835821 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -66887,26 +354162,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05747104 -1.39224826 0.00000000 - 2 H 1.0000 -0.41171070 -1.72870827 -0.76372504 - 3 H 1.0000 -0.41171070 -1.72870827 0.76372504 - + 1 O 8.0000 0.05747145 -1.39224855 0.00000000 + 2 H 1.0000 -0.41171100 -1.72870772 -0.76372500 + 3 H 1.0000 -0.41171100 -1.72870772 0.76372500 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -66915,12 +354190,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -66970,6 +354245,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -66982,7 +355049,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67001,14 +355068,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67021,7 +355088,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67036,7 +355103,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67052,46 +355119,45 @@ task dft optimize - Time after variat. SCF: 2254.1 - Time prior to 1st pass: 2254.1 - Local filesystem for scratch_dir + Time after variat. SCF: 369.4 + Time prior to 1st pass: 369.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148089 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264745028 -8.56D+01 6.54D-09 5.68D-13 2254.7 - d= 0,ls=0.0,diis 2 -76.4264745028 1.14D-13 2.73D-09 1.42D-13 2255.2 + d= 0,ls=0.0,diis 1 -76.4264745037 -8.56D+01 6.54D-09 5.69D-13 369.6 + d= 0,ls=0.0,diis 2 -76.4264745037 -4.26D-13 2.73D-09 1.41D-13 369.7 - Total DFT energy = -76.426474502803 - One electron energy = -123.034257764439 - Coulomb energy = 46.734580245669 - Exchange-Corr. energy = -9.292510465995 - Nuclear repulsion energy = 9.165713481962 + Total DFT energy = -76.426474503692 + One electron energy = -123.034258165420 + Coulomb energy = 46.734580434289 + Exchange-Corr. energy = -9.292510490282 + Nuclear repulsion energy = 9.165713717720 - Numeric. integr. density = 10.000000012235 + Numeric. integr. density = 10.000000012246 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01792758 y = 2.81955545 z = 0.00000000 + x = -0.01792783 y = 2.81955440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722426481756 -0.873120163028 0.000000000000 - -0.873120163028 2.640094726812 0.000000000000 - 0.000000000000 0.000000000000 6.362521208568 + 3.722427639356 -0.873118685185 0.000000000000 + -0.873118685185 2.640093208184 0.000000000000 + 0.000000000000 0.000000000000 6.362520847539 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67140,7 +355206,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -67159,14 +356017,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67179,7 +356037,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67194,7 +356052,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67203,12 +356061,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -67219,22 +356077,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124051 2.881296 0.000000 0.000448 0.008030 -0.000000 - 2 H 1.539216 3.585199 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.109192 1.074042 0.000000 0.000588 -0.008084 0.000000 - + 1 O -0.124052 2.881295 0.000000 0.000448 0.008030 -0.000000 + 2 H 1.539215 3.585199 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109193 1.074041 0.000000 0.000588 -0.008083 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67284,6 +356142,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -67296,7 +356946,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67315,14 +356965,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67337,7 +356987,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67352,7 +357002,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67368,46 +357018,45 @@ task dft optimize - Time after variat. SCF: 2256.8 - Time prior to 1st pass: 2256.8 - Local filesystem for scratch_dir + Time after variat. SCF: 370.2 + Time prior to 1st pass: 370.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148089 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903130 -8.56D+01 2.59D-08 2.62D-12 2260.4 - d= 0,ls=0.0,diis 2 -76.4265903130 1.85D-13 6.23D-09 2.86D-12 2263.9 + d= 0,ls=0.0,diis 1 -76.4265903139 -8.56D+01 2.59D-08 2.63D-12 370.6 + d= 0,ls=0.0,diis 2 -76.4265903139 -9.95D-14 6.24D-09 2.87D-12 371.0 - Total DFT energy = -76.426590313022 - One electron energy = -123.036072895161 - Coulomb energy = 46.736640171116 - Exchange-Corr. energy = -9.292871070939 - Nuclear repulsion energy = 9.165713481962 + Total DFT energy = -76.426590313929 + One electron energy = -123.036073284737 + Coulomb energy = 46.736640346750 + Exchange-Corr. energy = -9.292871093663 + Nuclear repulsion energy = 9.165713717720 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013494 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01792758 y = 2.81955545 z = 0.00000000 + x = -0.01792783 y = 2.81955440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722426481756 -0.873120163028 0.000000000000 - -0.873120163028 2.640094726812 0.000000000000 - 0.000000000000 0.000000000000 6.362521208568 + 3.722427639356 -0.873118685185 0.000000000000 + -0.873118685185 2.640093208184 0.000000000000 + 0.000000000000 0.000000000000 6.362520847539 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67456,7 +357105,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -67475,14 +357916,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67497,7 +357938,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67512,7 +357953,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67521,12 +357962,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -67537,25 +357978,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124051 2.881296 0.000000 0.000471 0.008013 0.000000 - 2 H 1.539216 3.585199 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.109192 1.074042 0.000000 0.000583 -0.008012 -0.000000 - 4 bqO 0.108605 -2.630968 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.778020 -3.266785 -1.443231 0.000000 -0.000004 0.000001 - 6 bqH -0.778020 -3.266785 1.443231 0.000000 -0.000004 -0.000001 - + 1 O -0.124052 2.881295 0.000000 0.000471 0.008013 -0.000000 + 2 H 1.539215 3.585199 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.109193 1.074041 0.000000 0.000583 -0.008012 -0.000000 + 4 bqO 0.108605 -2.630968 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.778021 -3.266784 -1.443231 0.000000 -0.000004 0.000001 + 6 bqH -0.778021 -3.266784 1.443231 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.40 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.40 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67605,6 +358046,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -67617,7 +358850,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67636,14 +358869,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67656,7 +358889,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67671,7 +358904,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67687,46 +358920,45 @@ task dft optimize - Time after variat. SCF: 2278.5 - Time prior to 1st pass: 2278.5 - Local filesystem for scratch_dir + Time after variat. SCF: 372.8 + Time prior to 1st pass: 372.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148089 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299985 -8.56D+01 5.18D-08 8.26D-12 2279.0 - d= 0,ls=0.0,diis 2 -76.4265299985 -4.26D-13 1.60D-08 7.70D-12 2279.5 + d= 0,ls=0.0,diis 1 -76.4265299987 -8.56D+01 5.18D-08 8.27D-12 373.0 + d= 0,ls=0.0,diis 2 -76.4265299987 -1.99D-13 1.60D-08 7.71D-12 373.1 - Total DFT energy = -76.426529998535 - One electron energy = -123.077727731444 - Coulomb energy = 46.756257133375 - Exchange-Corr. energy = -9.295085961738 - Nuclear repulsion energy = 9.190026561271 + Total DFT energy = -76.426529998676 + One electron energy = -123.077727453036 + Coulomb energy = 46.756256979698 + Exchange-Corr. energy = -9.295085945013 + Nuclear repulsion energy = 9.190026419675 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00937798 y = -2.70212515 z = 0.00000000 + x = 0.00937861 y = -2.70212551 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922088925012 -1.009117963376 0.000000000000 - -1.009117963376 5.605609193249 0.000000000000 - 0.000000000000 0.000000000000 2.130839321283 + 4.922084845768 -1.009116964075 0.000000000000 + -1.009116964075 5.605612968060 0.000000000000 + 0.000000000000 0.000000000000 2.130839947696 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67775,7 +359007,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -67794,14 +359818,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67814,7 +359838,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67829,7 +359853,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -67838,12 +359862,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -67855,21 +359879,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.108605 -2.630968 0.000000 0.000170 0.000122 0.000000 - 2 H -0.778020 -3.266785 -1.443231 -0.000085 -0.000061 -0.001223 - 3 H -0.778020 -3.266785 1.443231 -0.000085 -0.000061 0.001223 - + 2 H -0.778021 -3.266784 -1.443231 -0.000085 -0.000061 -0.001223 + 3 H -0.778021 -3.266784 1.443231 -0.000085 -0.000061 0.001223 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -67919,6 +359943,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -67931,7 +360747,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -67950,14 +360766,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -67972,7 +360788,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -67987,7 +360803,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68003,46 +360819,46 @@ task dft optimize - Time after variat. SCF: 2281.1 - Time prior to 1st pass: 2281.1 - Local filesystem for scratch_dir + Time after variat. SCF: 373.6 + Time prior to 1st pass: 373.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148089 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410469 -8.56D+01 9.57D-08 3.00D-11 2284.7 - d= 0,ls=0.0,diis 2 -76.4266410469 -1.45D-12 2.26D-08 3.82D-11 2288.2 + d= 0,ls=0.0,diis 1 -76.4266410472 -8.56D+01 9.58D-08 3.00D-11 374.0 + d= 0,ls=0.0,diis 2 -76.4266410472 -1.68D-12 2.26D-08 3.83D-11 374.4 - Total DFT energy = -76.426641046946 - One electron energy = -123.079291005299 - Coulomb energy = 46.758040852763 - Exchange-Corr. energy = -9.295417455682 - Nuclear repulsion energy = 9.190026561271 + Total DFT energy = -76.426641047171 + One electron energy = -123.079290742088 + Coulomb energy = 46.758040716424 + Exchange-Corr. energy = -9.295417441182 + Nuclear repulsion energy = 9.190026419675 - Numeric. integr. density = 10.000000013916 + Numeric. integr. density = 10.000000013881 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00937798 y = -2.70212515 z = 0.00000000 + x = 0.00937861 y = -2.70212551 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922088925012 -1.009117963376 0.000000000000 - -1.009117963376 5.605609193249 0.000000000000 - 0.000000000000 0.000000000000 2.130839321283 + 4.922084845768 -1.009116964075 0.000000000000 + -1.009116964075 5.605612968060 0.000000000000 + 0.000000000000 0.000000000000 2.130839947696 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68091,7 +360907,798 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -68110,14 +361717,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68132,7 +361739,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68147,7 +361754,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68156,12 +361763,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -68172,19 +361779,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124051 2.881296 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539216 3.585199 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109192 1.074042 0.000000 -0.000002 0.000021 0.000000 + 1 bqO -0.124052 2.881295 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539215 3.585199 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109193 1.074041 0.000000 -0.000002 0.000021 -0.000000 4 O 0.108605 -2.630968 0.000000 0.000158 0.000119 0.000000 - 5 H -0.778020 -3.266785 -1.443231 -0.000082 -0.000080 -0.001216 - 6 H -0.778020 -3.266785 1.443231 -0.000082 -0.000080 0.001216 - + 5 H -0.778021 -3.266784 -1.443231 -0.000082 -0.000080 -0.001216 + 6 H -0.778021 -3.266784 1.443231 -0.000082 -0.000080 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.53 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.53 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -68192,24 +361799,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124051 2.881296 0.000000 0.000006 -0.000014 -0.000000 - 2 H 1.539216 3.585199 0.000000 -0.000001 0.000000 0.000000 - 3 H 0.109192 1.074042 0.000000 -0.000007 0.000019 0.000000 + 1 O -0.124052 2.881295 0.000000 0.000006 -0.000014 0.000000 + 2 H 1.539215 3.585199 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.109193 1.074041 0.000000 -0.000007 0.000019 0.000000 4 O 0.108605 -2.630968 0.000000 0.000005 -0.000023 0.000000 - 5 H -0.778020 -3.266785 -1.443231 -0.000001 0.000009 -0.000004 - 6 H -0.778020 -3.266785 1.443231 -0.000001 0.000009 0.000004 - - + 5 H -0.778021 -3.266784 -1.443231 -0.000001 0.000009 -0.000004 + 6 H -0.778021 -3.266784 1.443231 -0.000001 0.000009 0.000004 - BSSE error = 0.000115810219 - Supermolecular energy = -152.860112674736 - Corrected energy = -152.859996864518 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115810237 + Supermolecular energy = -152.860112674747 + Corrected energy = -152.859996864510 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -152.85999686 4.2D-09 0.00001 0.00001 0.00008 0.00013 2302.9 +@ 16 -152.85999686 4.2D-09 0.00001 0.00001 0.00008 0.00013 376.1 ok ok @@ -68218,7 +361825,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -68226,29 +361833,29 @@ task dft optimize 3 Stretch 3 4 1.96061 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.63702 -0.00000 - 7 Bend 2 1 3 105.58440 0.00000 - 8 Bend 3 4 5 110.57964 -0.00001 - 9 Bend 3 4 6 110.57964 -0.00001 - 10 Bend 5 4 6 105.82362 0.00000 - 11 Torsion 1 3 4 5 58.43911 -0.00000 - 12 Torsion 1 3 4 6 -58.43911 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.63694 -0.00000 + 7 Bend 2 1 3 105.58439 0.00000 + 8 Bend 3 4 5 110.57959 -0.00001 + 9 Bend 3 4 6 110.57959 -0.00001 + 10 Bend 5 4 6 105.82361 0.00000 + 11 Torsion 1 3 4 5 58.43908 -0.00000 + 12 Torsion 1 3 4 6 -58.43908 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68298,6 +361905,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -68311,12 +362710,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68335,14 +362734,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68355,7 +362754,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68370,7 +362769,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68386,90 +362785,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2303.0 - Time prior to 1st pass: 2303.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 376.3 + Time prior to 1st pass: 376.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148089 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126635 -1.89D+02 1.71D-06 7.40D-08 2305.2 - d= 0,ls=0.0,diis 2 -152.8601126713 -7.77D-09 7.26D-07 3.68D-09 2307.3 - d= 0,ls=0.0,diis 3 -152.8601126713 -3.06D-11 2.49D-07 4.23D-09 2309.5 + d= 0,ls=0.0,diis 1 -152.8601126635 -1.89D+02 1.71D-06 7.41D-08 376.7 + d= 0,ls=0.0,diis 2 -152.8601126714 -7.83D-09 7.26D-07 3.68D-09 377.0 + d= 0,ls=0.0,diis 3 -152.8601126714 -3.03D-11 2.49D-07 4.24D-09 377.4 - Total DFT energy = -152.860112671335 - One electron energy = -282.596051134141 - Coulomb energy = 111.745879970945 - Exchange-Corr. energy = -18.599710340709 - Nuclear repulsion energy = 36.589768832570 + Total DFT energy = -152.860112671400 + One electron energy = -282.596055433636 + Coulomb energy = 111.745882074429 + Exchange-Corr. energy = -18.599710357080 + Nuclear repulsion energy = 36.589771044887 - Numeric. integr. density = 19.999999998624 + Numeric. integr. density = 19.999999998623 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00431089 y = 0.05880075 z = 0.00000000 + x = -0.00431072 y = 0.05880010 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206133051830 -0.530320461129 0.000000000000 - -0.530320461129 8.251963134786 0.000000000000 - 0.000000000000 0.000000000000 283.061229549441 - - + 283.206065633543 -0.530277713381 0.000000000000 + -0.530277713381 8.251965651776 0.000000000000 + 0.000000000000 0.000000000000 283.061165537594 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06563227 1.52476502 0.00000000 - 2 H 1.0000 0.81455996 1.89718651 0.00000000 - 3 H 1.0000 0.05772328 0.56839719 0.00000000 - + 1 O 8.0000 -0.06563243 1.52476446 0.00000000 + 2 H 1.0000 0.81455949 1.89718668 0.00000000 + 3 H 1.0000 0.05772406 0.56839680 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -68478,26 +362876,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05741219 -1.39218804 0.00000000 - 2 H 1.0000 -0.41167944 -1.72877241 -0.76372540 - 3 H 1.0000 -0.41167944 -1.72877241 0.76372540 - + 1 O 8.0000 0.05741257 -1.39218829 0.00000000 + 2 H 1.0000 -0.41167971 -1.72877189 -0.76372536 + 3 H 1.0000 -0.41167971 -1.72877189 0.76372536 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -68506,12 +362904,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68561,6 +362959,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -68573,7 +363763,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68592,14 +363782,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68612,7 +363802,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68627,7 +363817,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68643,52 +363833,51 @@ task dft optimize - Time after variat. SCF: 2309.5 - Time prior to 1st pass: 2309.5 - Local filesystem for scratch_dir + Time after variat. SCF: 377.5 + Time prior to 1st pass: 377.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148069 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744905 -8.56D+01 7.24D-07 1.12D-08 2310.0 - d= 0,ls=0.0,diis 2 -76.4264744917 -1.23D-09 1.22D-07 1.58D-10 2310.5 - d= 0,ls=0.0,diis 3 -76.4264744917 -2.54D-11 3.46D-08 5.21D-12 2311.1 + d= 0,ls=0.0,diis 1 -76.4264744913 -8.56D+01 7.25D-07 1.12D-08 377.7 + d= 0,ls=0.0,diis 2 -76.4264744926 -1.24D-09 1.22D-07 1.59D-10 377.8 + d= 0,ls=0.0,diis 3 -76.4264744926 -2.56D-11 3.46D-08 5.22D-12 377.9 - Total DFT energy = -76.426474491714 - One electron energy = -123.034251652080 - Coulomb energy = 46.734578426947 - Exchange-Corr. energy = -9.292510272083 - Nuclear repulsion energy = 9.165709005502 + Total DFT energy = -76.426474492602 + One electron energy = -123.034252025207 + Coulomb energy = 46.734578600431 + Exchange-Corr. energy = -9.292510294490 + Nuclear repulsion energy = 9.165709226663 - Numeric. integr. density = 10.000000012055 + Numeric. integr. density = 10.000000012062 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01790761 y = 2.81963912 z = 0.00000000 + x = -0.01790784 y = 2.81963816 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722295779309 -0.873195965356 0.000000000000 - -0.873195965356 2.640231291945 0.000000000000 - 0.000000000000 0.000000000000 6.362527071254 - + 3.722296792868 -0.873194607029 0.000000000000 + -0.873194607029 2.640229938836 0.000000000000 + 0.000000000000 0.000000000000 6.362526731704 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68738,6 +363927,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -68750,7 +364731,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68769,14 +364750,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68791,7 +364772,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68806,7 +364787,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68822,52 +364803,51 @@ task dft optimize - Time after variat. SCF: 2311.1 - Time prior to 1st pass: 2311.1 - Local filesystem for scratch_dir + Time after variat. SCF: 378.0 + Time prior to 1st pass: 378.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148069 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903017 -8.56D+01 9.43D-07 1.41D-08 2314.7 - d= 0,ls=0.0,diis 2 -76.4265903031 -1.42D-09 2.63D-07 6.33D-10 2318.2 - d= 0,ls=0.0,diis 3 -76.4265903031 -4.01D-12 9.91D-08 7.86D-10 2321.7 + d= 0,ls=0.0,diis 1 -76.4265903026 -8.56D+01 9.43D-07 1.41D-08 378.5 + d= 0,ls=0.0,diis 2 -76.4265903040 -1.42D-09 2.64D-07 6.34D-10 378.9 + d= 0,ls=0.0,diis 3 -76.4265903040 -2.16D-12 9.92D-08 7.88D-10 379.3 - Total DFT energy = -76.426590303136 - One electron energy = -123.036010178836 - Coulomb energy = 46.736573883481 - Exchange-Corr. energy = -9.292863013283 - Nuclear repulsion energy = 9.165709005502 + Total DFT energy = -76.426590304044 + One electron energy = -123.036010487693 + Coulomb energy = 46.736573983771 + Exchange-Corr. energy = -9.292863026785 + Nuclear repulsion energy = 9.165709226663 - Numeric. integr. density = 10.000000013484 + Numeric. integr. density = 10.000000013495 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = -0.01790761 y = 2.81963912 z = 0.00000000 + x = -0.01790784 y = 2.81963816 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722295779309 -0.873195965356 0.000000000000 - -0.873195965356 2.640231291945 0.000000000000 - 0.000000000000 0.000000000000 6.362527071254 - + 3.722296792868 -0.873194607029 0.000000000000 + -0.873194607029 2.640229938836 0.000000000000 + 0.000000000000 0.000000000000 6.362526731704 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -68917,6 +364897,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -68929,7 +365701,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -68948,14 +365720,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -68968,7 +365740,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -68983,7 +365755,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -68999,52 +365771,51 @@ task dft optimize - Time after variat. SCF: 2321.7 - Time prior to 1st pass: 2321.7 - Local filesystem for scratch_dir + Time after variat. SCF: 379.4 + Time prior to 1st pass: 379.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148049 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299909 -8.56D+01 2.29D-06 5.94D-08 2322.3 - d= 0,ls=0.0,diis 2 -76.4265299971 -6.13D-09 2.79D-07 9.97D-10 2322.8 - d= 0,ls=0.0,diis 3 -76.4265299972 -1.38D-10 1.35D-07 3.29D-11 2323.3 + d= 0,ls=0.0,diis 1 -76.4265299911 -8.56D+01 2.29D-06 5.95D-08 379.5 + d= 0,ls=0.0,diis 2 -76.4265299972 -6.13D-09 2.79D-07 9.98D-10 379.7 + d= 0,ls=0.0,diis 3 -76.4265299973 -1.38D-10 1.35D-07 3.29D-11 379.8 - Total DFT energy = -76.426529997192 - One electron energy = -123.077737392946 - Coulomb energy = 46.756266601672 - Exchange-Corr. energy = -9.295087096898 - Nuclear repulsion energy = 9.190027890980 + Total DFT energy = -76.426529997328 + One electron energy = -123.077737130035 + Coulomb energy = 46.756266458235 + Exchange-Corr. energy = -9.295087081332 + Nuclear repulsion energy = 9.190027755804 - Numeric. integr. density = 10.000000012911 + Numeric. integr. density = 10.000000012910 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00928582 y = -2.70203763 z = 0.00000000 + x = 0.00928640 y = -2.70203795 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922627903888 -1.009297056760 0.000000000000 - -1.009297056760 5.605072596843 0.000000000000 - 0.000000000000 0.000000000000 2.130833863556 - + 4.922624143052 -1.009296150325 0.000000000000 + -1.009296150325 5.605076066622 0.000000000000 + 0.000000000000 0.000000000000 2.130834461948 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69094,6 +365865,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -69106,7 +366669,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -69125,14 +366688,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69147,7 +366710,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69162,7 +366725,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69178,136 +366741,115 @@ task dft optimize - Time after variat. SCF: 2323.3 - Time prior to 1st pass: 2323.3 - Local filesystem for scratch_dir + Time after variat. SCF: 379.9 + Time prior to 1st pass: 379.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148049 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410298 -8.56D+01 1.56D-06 6.06D-08 2326.9 - d= 0,ls=0.0,diis 2 -76.4266410363 -6.49D-09 6.68D-07 2.73D-09 2330.4 - d= 0,ls=0.0,diis 3 -76.4266410363 -5.07D-11 2.19D-07 2.98D-09 2333.9 + d= 0,ls=0.0,diis 1 -76.4266410300 -8.56D+01 1.56D-06 6.07D-08 380.3 + d= 0,ls=0.0,diis 2 -76.4266410365 -6.50D-09 6.68D-07 2.73D-09 380.8 + d= 0,ls=0.0,diis 3 -76.4266410366 -5.04D-11 2.19D-07 2.98D-09 381.2 - Total DFT energy = -76.426641036343 - One electron energy = -123.079393852954 - Coulomb energy = 46.758156450097 - Exchange-Corr. energy = -9.295431524466 - Nuclear repulsion energy = 9.190027890980 + Total DFT energy = -76.426641036562 + One electron energy = -123.079393654018 + Coulomb energy = 46.758156379554 + Exchange-Corr. energy = -9.295431517902 + Nuclear repulsion energy = 9.190027755804 - Numeric. integr. density = 10.000000013884 + Numeric. integr. density = 10.000000013885 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00928582 y = -2.70203763 z = 0.00000000 + x = 0.00928640 y = -2.70203795 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.922627903888 -1.009297056760 0.000000000000 - -1.009297056760 5.605072596843 0.000000000000 - 0.000000000000 0.000000000000 2.130833863556 + 4.922624143052 -1.009296150325 0.000000000000 + -1.009296150325 5.605076066622 0.000000000000 + 0.000000000000 0.000000000000 2.130834461948 - BSSE error = 0.000115811422 - Supermolecular energy = -152.860112671335 - Corrected energy = -152.859996859913 + BSSE error = 0.000115811442 + Supermolecular energy = -152.860112671400 + Corrected energy = -152.859996859958 Line search: - step= 1.00 grad=-4.6D-09 hess= 9.2D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-4.6D-09 hess= 9.1D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 17 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06563227 1.52476502 0.00000000 - 2 H 1.0000 0.81455996 1.89718651 0.00000000 - 3 H 1.0000 0.05772328 0.56839719 0.00000000 - 4 O 8.0000 0.05741219 -1.39218804 0.00000000 - 5 H 1.0000 -0.41167944 -1.72877241 -0.76372540 - 6 H 1.0000 -0.41167944 -1.72877241 0.76372540 - + 1 O 8.0000 -0.06563243 1.52476446 0.00000000 + 2 H 1.0000 0.81455949 1.89718668 0.00000000 + 3 H 1.0000 0.05772406 0.56839680 0.00000000 + 4 O 8.0000 0.05741257 -1.39218829 0.00000000 + 5 H 1.0000 -0.41167971 -1.72877189 -0.76372536 + 6 H 1.0000 -0.41167971 -1.72877189 0.76372536 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897688326 + + Effective nuclear repulsion energy (a.u.) 36.5897710449 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0318160315 0.1297387443 0.0000000000 - + -0.0318130894 0.1297279560 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69324,7 +366866,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -69332,8 +366874,820 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -69350,12 +367704,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -69374,14 +367728,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69394,7 +367748,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69409,7 +367763,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69425,70 +367779,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2334.0 - Time prior to 1st pass: 2334.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 381.4 + Time prior to 1st pass: 381.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148049 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126717 -1.89D+02 8.64D-08 3.21D-11 2336.2 - d= 0,ls=0.0,diis 2 -152.8601126717 -2.82D-11 2.06D-08 4.25D-11 2338.3 + d= 0,ls=0.0,diis 1 -152.8601126717 -1.89D+02 8.65D-08 3.22D-11 381.8 + d= 0,ls=0.0,diis 2 -152.8601126717 -3.05D-11 2.06D-08 4.26D-11 382.1 - Total DFT energy = -152.860112671681 - One electron energy = -282.595981958926 - Coulomb energy = 111.745801784574 - Exchange-Corr. energy = -18.599701329899 - Nuclear repulsion energy = 36.589768832570 + Total DFT energy = -152.860112671747 + One electron energy = -282.595986243142 + Coulomb energy = 111.745803871092 + Exchange-Corr. energy = -18.599701344584 + Nuclear repulsion energy = 36.589771044887 - Numeric. integr. density = 19.999999998624 + Numeric. integr. density = 19.999999998623 + + Total iterative time = 0.8s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00431089 y = 0.05880075 z = 0.00000000 + x = -0.00431072 y = 0.05880010 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206133051830 -0.530320461129 0.000000000000 - -0.530320461129 8.251963134786 0.000000000000 - 0.000000000000 0.000000000000 283.061229549441 + 283.206065633543 -0.530277713381 0.000000000000 + -0.530277713381 8.251965651776 0.000000000000 + 0.000000000000 0.000000000000 283.061165537594 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69537,7 +367890,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -69556,14 +368701,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69576,7 +368721,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69591,7 +368736,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69600,12 +368745,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -69617,39 +368762,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124027 2.881388 0.000000 0.000027 -0.000019 0.000000 - 2 H 1.539295 3.585163 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.109081 1.074115 0.000000 -0.000013 0.000110 0.000000 - 4 O 0.108493 -2.630854 0.000000 -0.000011 -0.000078 0.000000 - 5 H -0.777961 -3.266906 -1.443232 0.000001 -0.000015 0.000004 - 6 H -0.777961 -3.266906 1.443232 0.000001 -0.000015 -0.000004 - + 1 O -0.124027 2.881387 0.000000 0.000027 -0.000019 0.000000 + 2 H 1.539294 3.585163 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.109083 1.074114 0.000000 -0.000013 0.000110 0.000000 + 4 O 0.108494 -2.630854 0.000000 -0.000011 -0.000078 0.000000 + 5 H -0.777962 -3.266905 -1.443232 0.000001 -0.000015 0.000004 + 6 H -0.777962 -3.266905 1.443232 0.000001 -0.000015 -0.000004 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06563227 1.52476502 0.00000000 - 2 H 1.0000 0.81455996 1.89718651 0.00000000 - 3 H 1.0000 0.05772328 0.56839719 0.00000000 - + 1 O 8.0000 -0.06563243 1.52476446 0.00000000 + 2 H 1.0000 0.81455949 1.89718668 0.00000000 + 3 H 1.0000 0.05772406 0.56839680 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -69658,26 +368803,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05741219 -1.39218804 0.00000000 - 2 H 1.0000 -0.41167944 -1.72877241 -0.76372540 - 3 H 1.0000 -0.41167944 -1.72877241 0.76372540 - + 1 O 8.0000 0.05741257 -1.39218829 0.00000000 + 2 H 1.0000 -0.41167971 -1.72877189 -0.76372536 + 3 H 1.0000 -0.41167971 -1.72877189 0.76372536 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -69686,12 +368831,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69741,6 +368886,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -69753,7 +369690,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -69772,14 +369709,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69792,7 +369729,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69807,7 +369744,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69823,46 +369760,45 @@ task dft optimize - Time after variat. SCF: 2347.5 - Time prior to 1st pass: 2347.5 - Local filesystem for scratch_dir + Time after variat. SCF: 383.8 + Time prior to 1st pass: 383.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148049 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744917 -8.56D+01 8.55D-09 9.20D-13 2348.1 - d= 0,ls=0.0,diis 2 -76.4264744917 -3.69D-13 4.42D-09 8.29D-13 2348.6 + d= 0,ls=0.0,diis 1 -76.4264744926 -8.56D+01 8.56D-09 9.23D-13 384.0 + d= 0,ls=0.0,diis 2 -76.4264744926 -2.98D-13 4.43D-09 8.32D-13 384.1 - Total DFT energy = -76.426474491715 - One electron energy = -123.034252020157 - Coulomb energy = 46.734578844866 - Exchange-Corr. energy = -9.292510321926 - Nuclear repulsion energy = 9.165709005502 + Total DFT energy = -76.426474492603 + One electron energy = -123.034252393886 + Coulomb energy = 46.734579019033 + Exchange-Corr. energy = -9.292510344413 + Nuclear repulsion energy = 9.165709226663 - Numeric. integr. density = 10.000000012057 + Numeric. integr. density = 10.000000012062 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01790761 y = 2.81963912 z = 0.00000000 + x = -0.01790784 y = 2.81963816 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722295779309 -0.873195965356 0.000000000000 - -0.873195965356 2.640231291945 0.000000000000 - 0.000000000000 0.000000000000 6.362527071254 + 3.722296792868 -0.873194607029 0.000000000000 + -0.873194607029 2.640229938836 0.000000000000 + 0.000000000000 0.000000000000 6.362526731704 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -69911,7 +369847,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -69930,14 +370658,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -69950,7 +370678,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -69965,7 +370693,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -69974,12 +370702,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -69990,22 +370718,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124027 2.881388 0.000000 0.000448 0.008031 -0.000000 - 2 H 1.539295 3.585163 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.109081 1.074115 0.000000 0.000588 -0.008084 0.000000 - + 1 O -0.124027 2.881387 0.000000 0.000448 0.008031 -0.000000 + 2 H 1.539294 3.585163 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.109083 1.074114 0.000000 0.000588 -0.008084 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70055,6 +370783,4599 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 384.6 + Time prior to 1st pass: 384.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265903041 -8.56D+01 2.47D-08 2.41D-12 385.0 + d= 0,ls=0.0,diis 2 -76.4265903041 -9.95D-14 5.99D-09 2.65D-12 385.4 + + + Total DFT energy = -76.426590304108 + One electron energy = -123.036065181271 + Coulomb energy = 46.736636276067 + Exchange-Corr. energy = -9.292870625567 + Nuclear repulsion energy = 9.165709226663 + + Numeric. integr. density = 10.000000013495 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01790784 y = 2.81963816 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.722296792868 -0.873194607029 0.000000000000 + -0.873194607029 2.640229938836 0.000000000000 + 0.000000000000 0.000000000000 6.362526731704 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.124027 2.881387 0.000000 0.000471 0.008014 -0.000000 + 2 H 1.539294 3.585163 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.109083 1.074114 0.000000 0.000583 -0.008013 -0.000000 + 4 bqO 0.108494 -2.630854 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777962 -3.266905 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777962 -3.266905 1.443232 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.74 | + ---------------------------------------- + | WALL | 0.01 | 0.74 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 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0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 387.3 + Time prior to 1st pass: 387.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299973 -8.56D+01 4.52D-08 3.86D-12 387.4 + d= 0,ls=0.0,diis 2 -76.4265299973 -5.68D-14 1.42D-08 9.45D-13 387.5 + + + Total DFT energy = -76.426529997335 + One electron energy = -123.077737575721 + Coulomb energy = 46.756266965481 + Exchange-Corr. energy = -9.295087142898 + Nuclear repulsion energy = 9.190027755804 + + Numeric. integr. density = 10.000000012910 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.00928640 y = -2.70203795 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.922624143052 -1.009296150325 0.000000000000 + -1.009296150325 5.605076066622 0.000000000000 + 0.000000000000 0.000000000000 2.130834461948 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108494 -2.630854 0.000000 0.000170 0.000122 0.000000 + 2 H -0.777962 -3.266905 -1.443232 -0.000085 -0.000061 -0.001223 + 3 H -0.777962 -3.266905 1.443232 -0.000085 -0.000061 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -70067,7 +375388,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -70086,14 +375407,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -70101,14 +375422,14 @@ task dft optimize Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 bqO 0.60 100 16.0 1454 bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -70123,7 +375444,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -70139,46 +375460,45 @@ task dft optimize - Time after variat. SCF: 2350.2 - Time prior to 1st pass: 2350.2 - Local filesystem for scratch_dir + Time after variat. SCF: 388.0 + Time prior to 1st pass: 388.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148049 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265903032 -8.56D+01 2.46D-08 2.40D-12 2353.8 - d= 0,ls=0.0,diis 2 -76.4265903032 -1.56D-13 5.98D-09 2.65D-12 2357.3 + d= 0,ls=0.0,diis 1 -76.4266410368 -8.56D+01 9.01D-08 2.65D-11 388.5 + d= 0,ls=0.0,diis 2 -76.4266410368 -1.34D-12 2.12D-08 3.37D-11 388.9 - Total DFT energy = -76.426590303198 - One electron energy = -123.036064816278 - Coulomb energy = 46.736636111853 - Exchange-Corr. energy = -9.292870604275 - Nuclear repulsion energy = 9.165709005502 + Total DFT energy = -76.426641036806 + One electron energy = -123.079292289890 + Coulomb energy = 46.758040934465 + Exchange-Corr. energy = -9.295417437185 + Nuclear repulsion energy = 9.190027755804 - Numeric. integr. density = 10.000000013484 + Numeric. integr. density = 10.000000013885 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01790761 y = 2.81963912 z = 0.00000000 + x = 0.00928640 y = -2.70203795 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722295779309 -0.873195965356 0.000000000000 - -0.873195965356 2.640231291945 0.000000000000 - 0.000000000000 0.000000000000 6.362527071254 + 4.922624143052 -1.009296150325 0.000000000000 + -1.009296150325 5.605076066622 0.000000000000 + 0.000000000000 0.000000000000 2.130834461948 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -70227,7 +375547,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -70246,489 +376358,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O -0.124027 2.881388 0.000000 0.000471 0.008014 0.000000 - 2 H 1.539295 3.585163 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.109081 1.074115 0.000000 0.000583 -0.008013 -0.000000 - 4 bqO 0.108493 -2.630854 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777961 -3.266906 -1.443232 0.000000 -0.000004 0.000001 - 6 bqH -0.777961 -3.266906 1.443232 0.000000 -0.000004 -0.000001 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 8.42 | - ---------------------------------------- - | WALL | 0.01 | 8.42 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2372.0 - Time prior to 1st pass: 2372.0 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148049 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299972 -8.56D+01 4.52D-08 3.85D-12 2372.5 - d= 0,ls=0.0,diis 2 -76.4265299972 -7.11D-14 1.41D-08 9.46D-13 2373.1 - - - Total DFT energy = -76.426529997196 - One electron energy = -123.077737838842 - Coulomb energy = 46.756267109158 - Exchange-Corr. energy = -9.295087158492 - Nuclear repulsion energy = 9.190027890980 - - Numeric. integr. density = 10.000000012907 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.00928582 y = -2.70203763 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.922627903888 -1.009297056760 0.000000000000 - -1.009297056760 5.605072596843 0.000000000000 - 0.000000000000 0.000000000000 2.130833863556 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.108493 -2.630854 0.000000 0.000170 0.000122 0.000000 - 2 H -0.777961 -3.266906 -1.443232 -0.000085 -0.000061 -0.001223 - 3 H -0.777961 -3.266906 1.443232 -0.000085 -0.000061 0.001223 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - Grid Information ---------------- Grid used for XC integration: xfine @@ -70743,7 +376380,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -70758,7 +376395,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -70768,171 +376405,11 @@ task dft optimize Schwarz screening/accCoul: 1.00D-14 - Forcing the number of linearly dependent vectors to be 0 - Loading old vectors from job with title : - - - - Time after variat. SCF: 2374.7 - Time prior to 1st pass: 2374.7 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148049 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410366 -8.56D+01 9.00D-08 2.64D-11 2378.3 - d= 0,ls=0.0,diis 2 -76.4266410366 -9.66D-13 2.12D-08 3.36D-11 2381.8 - - - Total DFT energy = -76.426641036586 - One electron energy = -123.079292541543 - Coulomb energy = 46.758041065053 - Exchange-Corr. energy = -9.295417451076 - Nuclear repulsion energy = 9.190027890980 - - Numeric. integr. density = 10.000000013884 - - Total iterative time = 7.1s - - - - center of mass - -------------- - x = 0.00928582 y = -2.70203763 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.922627903888 -1.009297056760 0.000000000000 - -1.009297056760 5.605072596843 0.000000000000 - 0.000000000000 0.000000000000 2.130833863556 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 184 - number of shells: 64 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - bqO 0.60 100 16.0 1454 - bqH 0.35 100 18.0 1202 - O 0.60 100 16.0 1454 - H 0.35 100 18.0 1202 - Grid pruning is: on - Number of quadrature shells: 600 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -70943,19 +376420,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124027 2.881388 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539295 3.585163 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.109081 1.074115 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108493 -2.630854 0.000000 0.000158 0.000119 0.000000 - 5 H -0.777961 -3.266906 -1.443232 -0.000082 -0.000080 -0.001216 - 6 H -0.777961 -3.266906 1.443232 -0.000082 -0.000080 0.001216 - + 1 bqO -0.124027 2.881387 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539294 3.585163 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.109083 1.074114 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108494 -2.630854 0.000000 0.000158 0.000119 0.000000 + 5 H -0.777962 -3.266905 -1.443232 -0.000082 -0.000080 -0.001216 + 6 H -0.777962 -3.266905 1.443232 -0.000082 -0.000080 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.60 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.60 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -70963,24 +376440,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124027 2.881388 0.000000 0.000006 -0.000013 -0.000000 - 2 H 1.539295 3.585163 0.000000 -0.000001 0.000000 0.000000 - 3 H 0.109081 1.074115 0.000000 -0.000007 0.000018 0.000000 - 4 O 0.108493 -2.630854 0.000000 0.000005 -0.000022 -0.000000 - 5 H -0.777961 -3.266906 -1.443232 -0.000002 0.000008 -0.000004 - 6 H -0.777961 -3.266906 1.443232 -0.000002 0.000008 0.000004 - - + 1 O -0.124027 2.881387 0.000000 0.000006 -0.000013 0.000000 + 2 H 1.539294 3.585163 0.000000 -0.000001 0.000000 -0.000000 + 3 H 0.109083 1.074114 0.000000 -0.000007 0.000018 0.000000 + 4 O 0.108494 -2.630854 0.000000 0.000005 -0.000022 0.000000 + 5 H -0.777962 -3.266905 -1.443232 -0.000002 0.000008 -0.000004 + 6 H -0.777962 -3.266905 1.443232 -0.000002 0.000008 0.000004 - BSSE error = 0.000115811483 - Supermolecular energy = -152.860112671681 - Corrected energy = -152.859996860199 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115811505 + Supermolecular energy = -152.860112671747 + Corrected energy = -152.859996860242 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 2396.4 +@ 17 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 390.6 ok ok @@ -70989,7 +376466,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -70997,29 +376474,29 @@ task dft optimize 3 Stretch 3 4 1.96059 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.64128 -0.00000 - 7 Bend 2 1 3 105.58427 0.00000 - 8 Bend 3 4 5 110.58760 -0.00001 - 9 Bend 3 4 6 110.58760 -0.00001 - 10 Bend 5 4 6 105.82371 0.00000 - 11 Torsion 1 3 4 5 58.44404 -0.00000 - 12 Torsion 1 3 4 6 -58.44404 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.64122 -0.00000 + 7 Bend 2 1 3 105.58426 0.00000 + 8 Bend 3 4 5 110.58756 -0.00001 + 9 Bend 3 4 6 110.58756 -0.00001 + 10 Bend 5 4 6 105.82370 0.00000 + 11 Torsion 1 3 4 5 58.44400 -0.00000 + 12 Torsion 1 3 4 6 -58.44400 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71069,6 +376546,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -71082,12 +377351,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71106,14 +377375,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71126,7 +377395,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71141,7 +377410,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71157,90 +377426,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2396.5 - Time prior to 1st pass: 2396.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 390.8 + Time prior to 1st pass: 390.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148049 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126611 -1.89D+02 1.63D-06 6.70D-08 2398.7 - d= 0,ls=0.0,diis 2 -152.8601126681 -7.05D-09 6.86D-07 3.30D-09 2400.9 - d= 0,ls=0.0,diis 3 -152.8601126682 -2.95D-11 2.35D-07 3.79D-09 2403.0 + d= 0,ls=0.0,diis 1 -152.8601126611 -1.89D+02 1.63D-06 6.71D-08 391.2 + d= 0,ls=0.0,diis 2 -152.8601126682 -7.06D-09 6.86D-07 3.30D-09 391.5 + d= 0,ls=0.0,diis 3 -152.8601126682 -2.86D-11 2.35D-07 3.80D-09 391.9 - Total DFT energy = -152.860112668165 - One electron energy = -282.596072687531 - Coulomb energy = 111.745898114761 - Exchange-Corr. energy = -18.599710152114 - Nuclear repulsion energy = 36.589772056718 + Total DFT energy = -152.860112668200 + One electron energy = -282.596076766053 + Coulomb energy = 111.745900110339 + Exchange-Corr. energy = -18.599710167624 + Nuclear repulsion energy = 36.589774155139 - Numeric. integr. density = 19.999999998601 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00434506 y = 0.05888219 z = 0.00000000 + x = -0.00434490 y = 0.05888161 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206250552104 -0.535854724649 0.000000000000 - -0.535854724649 8.251527831341 0.000000000000 - 0.000000000000 0.000000000000 283.060911967424 - - + 283.206186678485 -0.535814718221 0.000000000000 + -0.535814718221 8.251530186825 0.000000000000 + 0.000000000000 0.000000000000 283.060851303285 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06561990 1.52481161 0.00000000 - 2 H 1.0000 0.81459995 1.89716778 0.00000000 - 3 H 1.0000 0.05766704 0.56843422 0.00000000 - + 1 O 8.0000 -0.06562005 1.52481109 0.00000000 + 2 H 1.0000 0.81459953 1.89716792 0.00000000 + 3 H 1.0000 0.05766775 0.56843386 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -71249,26 +377517,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05735635 -1.39213104 0.00000000 - 2 H 1.0000 -0.41164959 -1.72883335 -0.76372539 - 3 H 1.0000 -0.41164959 -1.72883335 0.76372539 - + 1 O 8.0000 0.05735671 -1.39213126 0.00000000 + 2 H 1.0000 -0.41164983 -1.72883287 -0.76372535 + 3 H 1.0000 -0.41164983 -1.72883287 0.76372535 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -71277,12 +377545,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71332,6 +377600,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -71344,7 +378404,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71363,14 +378423,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71383,7 +378443,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71398,7 +378458,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71414,52 +378474,51 @@ task dft optimize - Time after variat. SCF: 2403.0 - Time prior to 1st pass: 2403.0 - Local filesystem for scratch_dir + Time after variat. SCF: 392.1 + Time prior to 1st pass: 392.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148029 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744817 -8.56D+01 6.96D-07 1.03D-08 2403.6 - d= 0,ls=0.0,diis 2 -76.4264744828 -1.14D-09 1.17D-07 1.47D-10 2404.1 - d= 0,ls=0.0,diis 3 -76.4264744828 -2.36D-11 3.31D-08 4.47D-12 2404.6 + d= 0,ls=0.0,diis 1 -76.4264744825 -8.56D+01 6.97D-07 1.04D-08 392.2 + d= 0,ls=0.0,diis 2 -76.4264744836 -1.14D-09 1.17D-07 1.47D-10 392.3 + d= 0,ls=0.0,diis 3 -76.4264744836 -2.33D-11 3.32D-08 4.48D-12 392.4 - Total DFT energy = -76.426474482824 - One electron energy = -123.034244195049 - Coulomb energy = 46.734573373606 - Exchange-Corr. energy = -9.292509682559 - Nuclear repulsion energy = 9.165706021178 + Total DFT energy = -76.426474483628 + One electron energy = -123.034244547206 + Coulomb energy = 46.734573538042 + Exchange-Corr. energy = -9.292509703830 + Nuclear repulsion energy = 9.165706229366 - Numeric. integr. density = 10.000000012057 + Numeric. integr. density = 10.000000012062 - Total iterative time = 1.5s + Total iterative time = 0.4s center of mass -------------- - x = -0.01788856 y = 2.81971925 z = 0.00000000 + x = -0.01788878 y = 2.81971836 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722168906755 -0.873268279910 0.000000000000 - -0.873268279910 2.640361953383 0.000000000000 - 0.000000000000 0.000000000000 6.362530860138 - + 3.722169791839 -0.873267028997 0.000000000000 + -0.873267028997 2.640360747918 0.000000000000 + 0.000000000000 0.000000000000 6.362530539757 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71509,6 +378568,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -71521,7 +379372,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71540,14 +379391,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71562,7 +379413,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71577,7 +379428,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71593,52 +379444,51 @@ task dft optimize - Time after variat. SCF: 2404.6 - Time prior to 1st pass: 2404.6 - Local filesystem for scratch_dir + Time after variat. SCF: 392.6 + Time prior to 1st pass: 392.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148029 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902940 -8.56D+01 9.00D-07 1.30D-08 2408.2 - d= 0,ls=0.0,diis 2 -76.4265902953 -1.31D-09 2.54D-07 5.91D-10 2411.7 - d= 0,ls=0.0,diis 3 -76.4265902953 -2.63D-12 9.57D-08 7.34D-10 2415.3 + d= 0,ls=0.0,diis 1 -76.4265902949 -8.56D+01 9.01D-07 1.30D-08 393.0 + d= 0,ls=0.0,diis 2 -76.4265902962 -1.31D-09 2.54D-07 5.92D-10 393.4 + d= 0,ls=0.0,diis 3 -76.4265902962 -1.82D-12 9.58D-08 7.35D-10 393.8 - Total DFT energy = -76.426590295346 - One electron energy = -123.036006547154 - Coulomb energy = 46.736573185732 - Exchange-Corr. energy = -9.292862955102 - Nuclear repulsion energy = 9.165706021178 + Total DFT energy = -76.426590296171 + One electron energy = -123.036006839519 + Coulomb energy = 46.736573282072 + Exchange-Corr. energy = -9.292862968089 + Nuclear repulsion energy = 9.165706229366 - Numeric. integr. density = 10.000000013484 + Numeric. integr. density = 10.000000013495 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01788856 y = 2.81971925 z = 0.00000000 + x = -0.01788878 y = 2.81971836 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722168906755 -0.873268279910 0.000000000000 - -0.873268279910 2.640361953383 0.000000000000 - 0.000000000000 0.000000000000 6.362530860138 - + 3.722169791839 -0.873267028997 0.000000000000 + -0.873267028997 2.640360747918 0.000000000000 + 0.000000000000 0.000000000000 6.362530539757 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71682,6 +379532,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -71700,7 +380342,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71719,14 +380361,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71739,7 +380381,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71754,7 +380396,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71770,52 +380412,51 @@ task dft optimize - Time after variat. SCF: 2415.3 - Time prior to 1st pass: 2415.3 - Local filesystem for scratch_dir + Time after variat. SCF: 393.9 + Time prior to 1st pass: 393.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148018 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299919 -8.56D+01 2.17D-06 5.35D-08 2415.8 - d= 0,ls=0.0,diis 2 -76.4265299974 -5.52D-09 2.65D-07 8.98D-10 2416.4 - d= 0,ls=0.0,diis 3 -76.4265299976 -1.24D-10 1.28D-07 3.27D-11 2416.9 + d= 0,ls=0.0,diis 1 -76.4265299921 -8.56D+01 2.17D-06 5.36D-08 394.1 + d= 0,ls=0.0,diis 2 -76.4265299976 -5.52D-09 2.65D-07 8.99D-10 394.2 + d= 0,ls=0.0,diis 3 -76.4265299977 -1.24D-10 1.28D-07 3.27D-11 394.3 - Total DFT energy = -76.426529997567 - One electron energy = -123.077740589682 - Coulomb energy = 46.756264796872 - Exchange-Corr. energy = -9.295086859845 - Nuclear repulsion energy = 9.190032655089 + Total DFT energy = -76.426529997705 + One electron energy = -123.077740338119 + Coulomb energy = 46.756264658360 + Exchange-Corr. energy = -9.295086844799 + Nuclear repulsion energy = 9.190032526853 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00919843 y = -2.70195486 z = 0.00000000 + x = 0.00919898 y = -2.70195514 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923135415688 -1.009466302458 0.000000000000 - -1.009466302458 5.604558655131 0.000000000000 - 0.000000000000 0.000000000000 2.130827654798 - + 4.923131946885 -1.009465481288 0.000000000000 + -1.009465481288 5.604561842421 0.000000000000 + 0.000000000000 0.000000000000 2.130828227281 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -71865,6 +380506,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -71877,7 +381310,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -71896,14 +381329,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -71918,7 +381351,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -71933,7 +381366,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -71949,116 +381382,115 @@ task dft optimize - Time after variat. SCF: 2416.9 - Time prior to 1st pass: 2416.9 - Local filesystem for scratch_dir + Time after variat. SCF: 394.4 + Time prior to 1st pass: 394.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148018 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410222 -8.56D+01 1.49D-06 5.46D-08 2420.5 - d= 0,ls=0.0,diis 2 -76.4266410281 -5.86D-09 6.30D-07 2.42D-09 2424.0 - d= 0,ls=0.0,diis 3 -76.4266410281 -4.65D-11 2.06D-07 2.63D-09 2427.5 + d= 0,ls=0.0,diis 1 -76.4266410224 -8.56D+01 1.49D-06 5.47D-08 394.9 + d= 0,ls=0.0,diis 2 -76.4266410283 -5.87D-09 6.30D-07 2.42D-09 395.3 + d= 0,ls=0.0,diis 3 -76.4266410284 -4.68D-11 2.06D-07 2.64D-09 395.7 - Total DFT energy = -76.426641028141 - One electron energy = -123.079395435664 - Coulomb energy = 46.758152801304 - Exchange-Corr. energy = -9.295431048871 - Nuclear repulsion energy = 9.190032655089 + Total DFT energy = -76.426641028356 + One electron energy = -123.079395244890 + Coulomb energy = 46.758152732056 + Exchange-Corr. energy = -9.295431042375 + Nuclear repulsion energy = 9.190032526853 Numeric. integr. density = 10.000000013882 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00919843 y = -2.70195486 z = 0.00000000 + x = 0.00919898 y = -2.70195514 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923135415688 -1.009466302458 0.000000000000 - -1.009466302458 5.604558655131 0.000000000000 - 0.000000000000 0.000000000000 2.130827654798 + 4.923131946885 -1.009465481288 0.000000000000 + -1.009465481288 5.604561842421 0.000000000000 + 0.000000000000 0.000000000000 2.130828227281 - BSSE error = 0.000115812522 - Supermolecular energy = -152.860112668165 - Corrected energy = -152.859996855644 + BSSE error = 0.000115812542 + Supermolecular energy = -152.860112668200 + Corrected energy = -152.859996855657 Line search: - step= 1.00 grad=-4.1D-09 hess= 8.6D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-4.1D-09 hess= 8.7D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 18 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06561990 1.52481161 0.00000000 - 2 H 1.0000 0.81459995 1.89716778 0.00000000 - 3 H 1.0000 0.05766704 0.56843422 0.00000000 - 4 O 8.0000 0.05735635 -1.39213104 0.00000000 - 5 H 1.0000 -0.41164959 -1.72883335 -0.76372539 - 6 H 1.0000 -0.41164959 -1.72883335 0.76372539 - + 1 O 8.0000 -0.06562005 1.52481109 0.00000000 + 2 H 1.0000 0.81459953 1.89716792 0.00000000 + 3 H 1.0000 0.05766775 0.56843386 0.00000000 + 4 O 8.0000 0.05735671 -1.39213126 0.00000000 + 5 H 1.0000 -0.41164983 -1.72883287 -0.76372535 + 6 H 1.0000 -0.41164983 -1.72883287 0.76372535 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897720567 + + Effective nuclear repulsion energy (a.u.) 36.5897741551 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0323909443 0.1311090114 0.0000000000 - + -0.0323881985 0.1310991876 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72108,6 +381540,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -72121,12 +382345,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72145,14 +382369,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72165,7 +382389,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72180,7 +382404,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72196,70 +382420,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2427.6 - Time prior to 1st pass: 2427.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 396.0 + Time prior to 1st pass: 396.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148018 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126685 -1.89D+02 8.24D-08 2.93D-11 2429.8 - d= 0,ls=0.0,diis 2 -152.8601126685 1.68D-11 1.97D-08 3.88D-11 2431.9 + d= 0,ls=0.0,diis 1 -152.8601126685 -1.89D+02 8.25D-08 2.93D-11 396.3 + d= 0,ls=0.0,diis 2 -152.8601126685 1.13D-11 1.97D-08 3.89D-11 396.7 - Total DFT energy = -152.860112668473 - One electron energy = -282.596008873090 - Coulomb energy = 111.745826003332 - Exchange-Corr. energy = -18.599701855433 - Nuclear repulsion energy = 36.589772056718 + Total DFT energy = -152.860112668510 + One electron energy = -282.596012937204 + Coulomb energy = 111.745827982895 + Exchange-Corr. energy = -18.599701869341 + Nuclear repulsion energy = 36.589774155139 - Numeric. integr. density = 19.999999998601 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00434506 y = 0.05888219 z = 0.00000000 + x = -0.00434490 y = 0.05888161 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206250552104 -0.535854724649 0.000000000000 - -0.535854724649 8.251527831341 0.000000000000 - 0.000000000000 0.000000000000 283.060911967424 + 283.206186678485 -0.535814718221 0.000000000000 + -0.535814718221 8.251530186825 0.000000000000 + 0.000000000000 0.000000000000 283.060851303285 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72308,7 +382531,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -72327,14 +383342,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72347,7 +383362,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72362,7 +383377,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72371,12 +383386,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -72388,39 +383403,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124004 2.881476 0.000000 0.000027 -0.000019 0.000000 - 2 H 1.539371 3.585127 0.000000 -0.000006 0.000016 0.000000 - 3 H 0.108975 1.074185 0.000000 -0.000013 0.000109 0.000000 - 4 O 0.108388 -2.630746 0.000000 -0.000011 -0.000077 0.000000 - 5 H -0.777905 -3.267021 -1.443232 0.000001 -0.000015 0.000005 - 6 H -0.777905 -3.267021 1.443232 0.000001 -0.000015 -0.000005 - + 1 O -0.124004 2.881475 0.000000 0.000027 -0.000019 0.000000 + 2 H 1.539370 3.585128 0.000000 -0.000006 0.000016 0.000000 + 3 H 0.108976 1.074184 0.000000 -0.000013 0.000110 0.000000 + 4 O 0.108388 -2.630747 0.000000 -0.000011 -0.000077 0.000000 + 5 H -0.777905 -3.267020 -1.443232 0.000001 -0.000015 0.000005 + 6 H -0.777905 -3.267020 1.443232 0.000001 -0.000015 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06561990 1.52481161 0.00000000 - 2 H 1.0000 0.81459995 1.89716778 0.00000000 - 3 H 1.0000 0.05766704 0.56843422 0.00000000 - + 1 O 8.0000 -0.06562005 1.52481109 0.00000000 + 2 H 1.0000 0.81459953 1.89716792 0.00000000 + 3 H 1.0000 0.05766775 0.56843386 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -72429,26 +383444,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05735635 -1.39213104 0.00000000 - 2 H 1.0000 -0.41164959 -1.72883335 -0.76372539 - 3 H 1.0000 -0.41164959 -1.72883335 0.76372539 - + 1 O 8.0000 0.05735671 -1.39213126 0.00000000 + 2 H 1.0000 -0.41164983 -1.72883287 -0.76372535 + 3 H 1.0000 -0.41164983 -1.72883287 0.76372535 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -72457,12 +383472,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72512,6 +383527,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -72524,7 +384331,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72543,14 +384350,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72563,7 +384370,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72578,7 +384385,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72594,46 +384401,45 @@ task dft optimize - Time after variat. SCF: 2441.2 - Time prior to 1st pass: 2441.2 - Local filesystem for scratch_dir + Time after variat. SCF: 398.4 + Time prior to 1st pass: 398.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148018 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744828 -8.56D+01 5.98D-09 4.75D-13 2441.8 - d= 0,ls=0.0,diis 2 -76.4264744828 1.99D-13 2.50D-09 1.20D-13 2442.3 + d= 0,ls=0.0,diis 1 -76.4264744836 -8.56D+01 5.98D-09 4.75D-13 398.5 + d= 0,ls=0.0,diis 2 -76.4264744836 -1.28D-13 2.50D-09 1.19D-13 398.6 - Total DFT energy = -76.426474482825 - One electron energy = -123.034244018838 - Coulomb energy = 46.734573172018 - Exchange-Corr. energy = -9.292509657183 - Nuclear repulsion energy = 9.165706021178 + Total DFT energy = -76.426474483629 + One electron energy = -123.034244372135 + Coulomb energy = 46.734573337748 + Exchange-Corr. energy = -9.292509678608 + Nuclear repulsion energy = 9.165706229366 - Numeric. integr. density = 10.000000012057 + Numeric. integr. density = 10.000000012062 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01788856 y = 2.81971925 z = 0.00000000 + x = -0.01788878 y = 2.81971836 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722168906755 -0.873268279910 0.000000000000 - -0.873268279910 2.640361953383 0.000000000000 - 0.000000000000 0.000000000000 6.362530860138 + 3.722169791839 -0.873267028997 0.000000000000 + -0.873267028997 2.640360747918 0.000000000000 + 0.000000000000 0.000000000000 6.362530539757 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72682,7 +384488,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -72701,14 +385299,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72721,7 +385319,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72736,7 +385334,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72745,12 +385343,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -72761,22 +385359,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124004 2.881476 0.000000 0.000448 0.008032 0.000000 - 2 H 1.539371 3.585127 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.108975 1.074185 0.000000 0.000588 -0.008085 0.000000 - + 1 O -0.124004 2.881475 0.000000 0.000448 0.008032 -0.000000 + 2 H 1.539370 3.585128 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108976 1.074184 0.000000 0.000588 -0.008085 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72826,6 +385424,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -72838,7 +386228,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -72857,14 +386247,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -72879,7 +386269,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -72894,7 +386284,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -72910,46 +386300,45 @@ task dft optimize - Time after variat. SCF: 2443.9 - Time prior to 1st pass: 2443.9 - Local filesystem for scratch_dir + Time after variat. SCF: 399.1 + Time prior to 1st pass: 399.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148018 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902954 -8.56D+01 2.37D-08 2.21D-12 2447.5 - d= 0,ls=0.0,diis 2 -76.4265902954 7.67D-13 5.73D-09 2.42D-12 2451.1 + d= 0,ls=0.0,diis 1 -76.4265902962 -8.56D+01 2.37D-08 2.21D-12 399.6 + d= 0,ls=0.0,diis 2 -76.4265902962 -5.68D-14 5.74D-09 2.43D-12 400.0 - Total DFT energy = -76.426590295405 - One electron energy = -123.036059378279 - Coulomb energy = 46.736633356791 - Exchange-Corr. energy = -9.292870295095 - Nuclear repulsion energy = 9.165706021178 + Total DFT energy = -76.426590296230 + One electron energy = -123.036059721552 + Coulomb energy = 46.736633511101 + Exchange-Corr. energy = -9.292870315146 + Nuclear repulsion energy = 9.165706229366 - Numeric. integr. density = 10.000000013485 + Numeric. integr. density = 10.000000013496 - Total iterative time = 7.2s + Total iterative time = 0.8s center of mass -------------- - x = -0.01788856 y = 2.81971925 z = 0.00000000 + x = -0.01788878 y = 2.81971836 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722168906755 -0.873268279910 0.000000000000 - -0.873268279910 2.640361953383 0.000000000000 - 0.000000000000 0.000000000000 6.362530860138 + 3.722169791839 -0.873267028997 0.000000000000 + -0.873267028997 2.640360747918 0.000000000000 + 0.000000000000 0.000000000000 6.362530539757 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -72998,7 +386387,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -73017,14 +387198,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73039,7 +387220,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73054,7 +387235,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73063,12 +387244,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -73079,25 +387260,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124004 2.881476 0.000000 0.000472 0.008015 0.000000 - 2 H 1.539371 3.585127 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108975 1.074185 0.000000 0.000583 -0.008014 -0.000000 - 4 bqO 0.108388 -2.630746 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777905 -3.267021 -1.443232 0.000000 -0.000004 0.000001 - 6 bqH -0.777905 -3.267021 1.443232 0.000000 -0.000004 -0.000001 - + 1 O -0.124004 2.881475 0.000000 0.000472 0.008015 -0.000000 + 2 H 1.539370 3.585128 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108976 1.074184 0.000000 0.000583 -0.008014 -0.000000 + 4 bqO 0.108388 -2.630747 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777905 -3.267020 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777905 -3.267020 1.443232 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73147,6 +387328,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -73159,7 +388132,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -73178,14 +388151,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73198,7 +388171,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73213,7 +388186,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73229,46 +388202,45 @@ task dft optimize - Time after variat. SCF: 2465.7 - Time prior to 1st pass: 2465.7 - Local filesystem for scratch_dir + Time after variat. SCF: 401.8 + Time prior to 1st pass: 401.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3148018 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299976 -8.56D+01 4.64D-08 6.62D-12 2466.3 - d= 0,ls=0.0,diis 2 -76.4265299976 -1.56D-13 1.43D-08 6.18D-12 2466.8 + d= 0,ls=0.0,diis 1 -76.4265299977 -8.56D+01 4.64D-08 6.63D-12 401.9 + d= 0,ls=0.0,diis 2 -76.4265299977 -3.69D-13 1.43D-08 6.19D-12 402.0 - Total DFT energy = -76.426529997573 - One electron energy = -123.077739458001 - Coulomb energy = 46.756263508473 - Exchange-Corr. energy = -9.295086703134 - Nuclear repulsion energy = 9.190032655089 + Total DFT energy = -76.426529997711 + One electron energy = -123.077739205688 + Coulomb energy = 46.756263369106 + Exchange-Corr. energy = -9.295086687983 + Nuclear repulsion energy = 9.190032526853 Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00919843 y = -2.70195486 z = 0.00000000 + x = 0.00919898 y = -2.70195514 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923135415688 -1.009466302458 0.000000000000 - -1.009466302458 5.604558655131 0.000000000000 - 0.000000000000 0.000000000000 2.130827654798 + 4.923131946885 -1.009465481288 0.000000000000 + -1.009465481288 5.604561842421 0.000000000000 + 0.000000000000 0.000000000000 2.130828227281 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73317,7 +388289,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -73336,14 +389100,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73356,7 +389120,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73371,7 +389135,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73380,12 +389144,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -73396,22 +389160,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.108388 -2.630746 0.000000 0.000169 0.000121 0.000000 - 2 H -0.777905 -3.267021 -1.443232 -0.000084 -0.000061 -0.001223 - 3 H -0.777905 -3.267021 1.443232 -0.000084 -0.000061 0.001223 - + 1 O 0.108388 -2.630747 0.000000 0.000169 0.000121 0.000000 + 2 H -0.777905 -3.267020 -1.443232 -0.000084 -0.000061 -0.001223 + 3 H -0.777905 -3.267020 1.443232 -0.000084 -0.000061 0.001223 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73455,6 +389219,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -73473,7 +390029,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -73492,14 +390048,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73514,7 +390070,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73529,7 +390085,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73545,46 +390101,45 @@ task dft optimize - Time after variat. SCF: 2468.4 - Time prior to 1st pass: 2468.4 - Local filesystem for scratch_dir + Time after variat. SCF: 402.5 + Time prior to 1st pass: 402.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3148018 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410284 -8.56D+01 8.59D-08 2.42D-11 2472.0 - d= 0,ls=0.0,diis 2 -76.4266410284 -8.53D-14 2.03D-08 3.09D-11 2475.6 + d= 0,ls=0.0,diis 1 -76.4266410286 -8.56D+01 8.59D-08 2.42D-11 403.0 + d= 0,ls=0.0,diis 2 -76.4266410286 -1.41D-12 2.03D-08 3.09D-11 403.4 - Total DFT energy = -76.426641028357 - One electron energy = -123.079300409441 - Coulomb energy = 46.758044574570 - Exchange-Corr. energy = -9.295417848574 - Nuclear repulsion energy = 9.190032655089 + Total DFT energy = -76.426641028572 + One electron energy = -123.079300170242 + Coulomb energy = 46.758044450166 + Exchange-Corr. energy = -9.295417835348 + Nuclear repulsion energy = 9.190032526853 Numeric. integr. density = 10.000000013882 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00919843 y = -2.70195486 z = 0.00000000 + x = 0.00919898 y = -2.70195514 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923135415688 -1.009466302458 0.000000000000 - -1.009466302458 5.604558655131 0.000000000000 - 0.000000000000 0.000000000000 2.130827654798 + 4.923131946885 -1.009465481288 0.000000000000 + -1.009465481288 5.604561842421 0.000000000000 + 0.000000000000 0.000000000000 2.130828227281 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73633,7 +390188,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -73652,14 +390999,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73674,7 +391021,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73689,7 +391036,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73698,12 +391045,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -73714,19 +391061,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.124004 2.881476 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539371 3.585127 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108975 1.074185 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108388 -2.630746 0.000000 0.000157 0.000118 0.000000 - 5 H -0.777905 -3.267021 -1.443232 -0.000082 -0.000079 -0.001216 - 6 H -0.777905 -3.267021 1.443232 -0.000082 -0.000079 0.001216 - + 1 bqO -0.124004 2.881475 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539370 3.585128 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108976 1.074184 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108388 -2.630747 0.000000 0.000157 0.000119 0.000000 + 5 H -0.777905 -3.267020 -1.443232 -0.000082 -0.000079 -0.001216 + 6 H -0.777905 -3.267020 1.443232 -0.000082 -0.000079 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.58 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.58 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -73734,24 +391081,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.124004 2.881476 0.000000 0.000006 -0.000013 -0.000000 - 2 H 1.539371 3.585127 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108975 1.074185 0.000000 -0.000006 0.000017 0.000000 - 4 O 0.108388 -2.630746 0.000000 0.000004 -0.000021 0.000000 - 5 H -0.777905 -3.267021 -1.443232 -0.000001 0.000008 -0.000003 - 6 H -0.777905 -3.267021 1.443232 -0.000001 0.000008 0.000003 - - + 1 O -0.124004 2.881475 0.000000 0.000006 -0.000013 0.000000 + 2 H 1.539370 3.585128 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108976 1.074184 0.000000 -0.000006 0.000017 0.000000 + 4 O 0.108388 -2.630747 0.000000 0.000004 -0.000021 0.000000 + 5 H -0.777905 -3.267020 -1.443232 -0.000001 0.000008 -0.000003 + 6 H -0.777905 -3.267020 1.443232 -0.000001 0.000008 0.000003 - BSSE error = 0.000115812580 - Supermolecular energy = -152.860112668473 - Corrected energy = -152.859996855893 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115812601 + Supermolecular energy = -152.860112668510 + Corrected energy = -152.859996855909 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 2490.3 +@ 18 -152.85999686 4.3D-09 0.00001 0.00000 0.00007 0.00012 405.1 ok ok @@ -73760,7 +391107,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -73768,29 +391115,29 @@ task dft optimize 3 Stretch 3 4 1.96057 0.00001 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.64541 -0.00000 - 7 Bend 2 1 3 105.58413 0.00000 - 8 Bend 3 4 5 110.59514 -0.00001 - 9 Bend 3 4 6 110.59514 -0.00001 - 10 Bend 5 4 6 105.82379 0.00000 - 11 Torsion 1 3 4 5 58.44870 -0.00000 - 12 Torsion 1 3 4 6 -58.44870 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.64535 -0.00000 + 7 Bend 2 1 3 105.58412 0.00000 + 8 Bend 3 4 5 110.59510 -0.00001 + 9 Bend 3 4 6 110.59510 -0.00001 + 10 Bend 5 4 6 105.82378 0.00000 + 11 Torsion 1 3 4 5 58.44867 -0.00000 + 12 Torsion 1 3 4 6 -58.44867 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -73840,6 +391187,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -73853,12 +391992,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -73877,14 +392016,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -73897,7 +392036,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -73912,7 +392051,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -73928,90 +392067,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2490.4 - Time prior to 1st pass: 2490.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 405.3 + Time prior to 1st pass: 405.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3148018 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126587 -1.89D+02 1.54D-06 5.98D-08 2492.6 - d= 0,ls=0.0,diis 2 -152.8601126650 -6.31D-09 6.51D-07 2.96D-09 2494.8 - d= 0,ls=0.0,diis 3 -152.8601126651 -2.30D-11 2.23D-07 3.41D-09 2496.9 + d= 0,ls=0.0,diis 1 -152.8601126587 -1.89D+02 1.54D-06 5.99D-08 405.7 + d= 0,ls=0.0,diis 2 -152.8601126650 -6.29D-09 6.51D-07 2.97D-09 406.0 + d= 0,ls=0.0,diis 3 -152.8601126650 -2.42D-11 2.23D-07 3.41D-09 406.4 - Total DFT energy = -152.860112665052 - One electron energy = -282.596092908215 - Coulomb energy = 111.745917002536 - Exchange-Corr. energy = -18.599709896454 - Nuclear repulsion energy = 36.589773137080 + Total DFT energy = -152.860112665004 + One electron energy = -282.596096769592 + Coulomb energy = 111.745918892624 + Exchange-Corr. energy = -18.599709911118 + Nuclear repulsion energy = 36.589775123083 - Numeric. integr. density = 19.999999998601 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00437723 y = 0.05895918 z = 0.00000000 + x = -0.00437708 y = 0.05895865 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206289690125 -0.541055612413 0.000000000000 - -0.541055612413 8.251123107702 0.000000000000 - 0.000000000000 0.000000000000 283.060539608546 - - + 283.206229270275 -0.541018223904 0.000000000000 + -0.541018223904 8.251125310879 0.000000000000 + 0.000000000000 0.000000000000 283.060482206843 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06560830 1.52485547 0.00000000 - 2 H 1.0000 0.81463787 1.89714975 0.00000000 - 3 H 1.0000 0.05761355 0.56846890 0.00000000 - + 1 O 8.0000 -0.06560844 1.52485499 0.00000000 + 2 H 1.0000 0.81463749 1.89714986 0.00000000 + 3 H 1.0000 0.05761419 0.56846856 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -74020,26 +392158,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05730384 -1.39207697 0.00000000 - 2 H 1.0000 -0.41162135 -1.72889063 -0.76372569 - 3 H 1.0000 -0.41162135 -1.72889063 0.76372569 - + 1 O 8.0000 0.05730418 -1.39207717 0.00000000 + 2 H 1.0000 -0.41162157 -1.72889019 -0.76372566 + 3 H 1.0000 -0.41162157 -1.72889019 0.76372566 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -74048,12 +392186,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74103,6 +392241,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -74115,7 +393045,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74134,14 +393064,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74154,7 +393084,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74169,7 +393099,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74185,52 +393115,51 @@ task dft optimize - Time after variat. SCF: 2497.0 - Time prior to 1st pass: 2497.0 - Local filesystem for scratch_dir + Time after variat. SCF: 406.6 + Time prior to 1st pass: 406.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147998 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744718 -8.56D+01 6.60D-07 9.31D-09 2497.5 - d= 0,ls=0.0,diis 2 -76.4264744728 -1.03D-09 1.11D-07 1.32D-10 2498.0 - d= 0,ls=0.0,diis 3 -76.4264744728 -2.08D-11 3.16D-08 4.33D-12 2498.5 + d= 0,ls=0.0,diis 1 -76.4264744725 -8.56D+01 6.61D-07 9.34D-09 406.7 + d= 0,ls=0.0,diis 2 -76.4264744736 -1.03D-09 1.11D-07 1.32D-10 406.8 + d= 0,ls=0.0,diis 3 -76.4264744736 -2.19D-11 3.16D-08 4.35D-12 406.9 - Total DFT energy = -76.426474472825 - One electron energy = -123.034238447613 - Coulomb energy = 46.734571512966 - Exchange-Corr. energy = -9.292509480870 - Nuclear repulsion energy = 9.165701942692 + Total DFT energy = -76.426474473582 + One electron energy = -123.034238776189 + Coulomb energy = 46.734571665144 + Exchange-Corr. energy = -9.292509500610 + Nuclear repulsion energy = 9.165702138073 - Numeric. integr. density = 10.000000012057 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = -0.01787074 y = 2.81979461 z = 0.00000000 + x = -0.01787095 y = 2.81979379 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722049525752 -0.873337266337 0.000000000000 - -0.873337266337 2.640486665213 0.000000000000 - 0.000000000000 0.000000000000 6.362536190964 - + 3.722050295065 -0.873336116194 0.000000000000 + -0.873336116194 2.640485594493 0.000000000000 + 0.000000000000 0.000000000000 6.362535889558 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74280,6 +393209,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -74292,7 +394013,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74311,14 +394032,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74333,7 +394054,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74348,7 +394069,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74364,52 +394085,88 @@ task dft optimize - Time after variat. SCF: 2498.6 - Time prior to 1st pass: 2498.6 - Local filesystem for scratch_dir + Time after variat. SCF: 407.1 + Time prior to 1st pass: 407.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147998 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258500 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902853 -8.56D+01 8.49D-07 1.17D-08 2502.2 - d= 0,ls=0.0,diis 2 -76.4265902865 -1.18D-09 2.39D-07 5.22D-10 2505.7 - d= 0,ls=0.0,diis 3 -76.4265902865 -1.99D-12 9.01D-08 6.48D-10 2509.2 + d= 0,ls=0.0,diis 1 -76.4265902861 -8.56D+01 8.50D-07 1.17D-08 407.5 + d= 0,ls=0.0,diis 2 -76.4265902872 -1.18D-09 2.39D-07 5.23D-10 407.9 + d= 0,ls=0.0,diis 3 -76.4265902872 -1.99D-12 9.02D-08 6.49D-10 408.3 - Total DFT energy = -76.426590286462 - One electron energy = -123.036002452452 - Coulomb energy = 46.736573207680 - Exchange-Corr. energy = -9.292862984382 - Nuclear repulsion energy = 9.165701942692 + Total DFT energy = -76.426590287238 + One electron energy = -123.036002727806 + Coulomb energy = 46.736573299244 + Exchange-Corr. energy = -9.292862996749 + Nuclear repulsion energy = 9.165702138073 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013496 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01787074 y = 2.81979461 z = 0.00000000 + x = -0.01787095 y = 2.81979379 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722049525752 -0.873337266337 0.000000000000 - -0.873337266337 2.640486665213 0.000000000000 - 0.000000000000 0.000000000000 6.362536190964 - + 3.722050295065 -0.873336116194 0.000000000000 + -0.873336116194 2.640485594493 0.000000000000 + 0.000000000000 0.000000000000 6.362535889558 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74459,6 +394216,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -74471,7 +394983,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74490,14 +395002,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74510,7 +395022,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74525,7 +395037,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74541,62 +395053,51 @@ task dft optimize - Time after variat. SCF: 2509.2 - Time prior to 1st pass: 2509.2 - Local filesystem for scratch_dir + Time after variat. SCF: 408.4 + Time prior to 1st pass: 408.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147978 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299914 -8.56D+01 2.05D-06 4.77D-08 2509.8 - d= 0,ls=0.0,diis 2 -76.4265299963 -4.91D-09 2.50D-07 8.00D-10 2510.3 - d= 0,ls=0.0,diis 3 -76.4265299964 -1.11D-10 1.21D-07 2.64D-11 2510.8 + d= 0,ls=0.0,diis 1 -76.4265299914 -8.56D+01 2.05D-06 4.77D-08 408.5 + d= 0,ls=0.0,diis 2 -76.4265299964 -4.92D-09 2.50D-07 8.01D-10 408.7 + d= 0,ls=0.0,diis 3 -76.4265299965 -1.11D-10 1.21D-07 2.64D-11 408.8 - Total DFT energy = -76.426529996406 - One electron energy = -123.077748053804 - Coulomb energy = 46.756271958647 - Exchange-Corr. energy = -9.295087716672 - Nuclear repulsion energy = 9.190033815423 + Total DFT energy = -76.426529996461 + One electron energy = -123.077747815871 + Coulomb energy = 46.756271828701 + Exchange-Corr. energy = -9.295087702586 + Nuclear repulsion energy = 9.190033693295 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00911628 y = -2.70187624 z = 0.00000000 + x = 0.00911679 y = -2.70187648 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923618211590 -1.009626285426 0.000000000000 - -1.009626285426 5.604077902139 0.000000000000 - 0.000000000000 0.000000000000 2.130822924448 - + 4.923615017070 -1.009625542314 0.000000000000 + -1.009625542314 5.604080827682 0.000000000000 + 0.000000000000 0.000000000000 2.130823470441 + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74633,6 +395134,808 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -74648,7 +395951,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74667,14 +395970,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74689,7 +395992,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74704,7 +396007,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74720,116 +396023,115 @@ task dft optimize - Time after variat. SCF: 2510.9 - Time prior to 1st pass: 2510.9 - Local filesystem for scratch_dir + Time after variat. SCF: 408.9 + Time prior to 1st pass: 408.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147978 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410137 -8.56D+01 1.40D-06 4.87D-08 2514.5 - d= 0,ls=0.0,diis 2 -76.4266410189 -5.22D-09 5.98D-07 2.18D-09 2518.0 - d= 0,ls=0.0,diis 3 -76.4266410189 -4.19D-11 1.95D-07 2.38D-09 2521.5 + d= 0,ls=0.0,diis 1 -76.4266410138 -8.56D+01 1.40D-06 4.87D-08 409.3 + d= 0,ls=0.0,diis 2 -76.4266410190 -5.22D-09 5.98D-07 2.18D-09 409.7 + d= 0,ls=0.0,diis 3 -76.4266410190 -4.07D-11 1.96D-07 2.38D-09 410.1 - Total DFT energy = -76.426641018923 - One electron energy = -123.079392241326 - Coulomb energy = 46.758147821766 - Exchange-Corr. energy = -9.295430414786 - Nuclear repulsion energy = 9.190033815423 + Total DFT energy = -76.426641019049 + One electron energy = -123.079392058744 + Coulomb energy = 46.758147754886 + Exchange-Corr. energy = -9.295430408487 + Nuclear repulsion energy = 9.190033693295 Numeric. integr. density = 10.000000013887 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00911628 y = -2.70187624 z = 0.00000000 + x = 0.00911679 y = -2.70187648 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923618211590 -1.009626285426 0.000000000000 - -1.009626285426 5.604077902139 0.000000000000 - 0.000000000000 0.000000000000 2.130822924448 + 4.923615017070 -1.009625542314 0.000000000000 + -1.009625542314 5.604080827682 0.000000000000 + 0.000000000000 0.000000000000 2.130823470441 - BSSE error = 0.000115813637 - Supermolecular energy = -152.860112665052 - Corrected energy = -152.859996851415 + BSSE error = 0.000115813656 + Supermolecular energy = -152.860112665004 + Corrected energy = -152.859996851347 Line search: - step= 1.00 grad=-3.6D-09 hess= 8.1D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-3.6D-09 hess= 8.2D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 19 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06560830 1.52485547 0.00000000 - 2 H 1.0000 0.81463787 1.89714975 0.00000000 - 3 H 1.0000 0.05761355 0.56846890 0.00000000 - 4 O 8.0000 0.05730384 -1.39207697 0.00000000 - 5 H 1.0000 -0.41162135 -1.72889063 -0.76372569 - 6 H 1.0000 -0.41162135 -1.72889063 0.76372569 - + 1 O 8.0000 -0.06560844 1.52485499 0.00000000 + 2 H 1.0000 0.81463749 1.89714986 0.00000000 + 3 H 1.0000 0.05761419 0.56846856 0.00000000 + 4 O 8.0000 0.05730418 -1.39207717 0.00000000 + 5 H 1.0000 -0.41162157 -1.72889019 -0.76372566 + 6 H 1.0000 -0.41162157 -1.72889019 0.76372566 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897731371 + + Effective nuclear repulsion energy (a.u.) 36.5897751231 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0329321032 0.1324043555 0.0000000000 - + -0.0329295451 0.1323954197 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -74879,6 +396181,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -74892,12 +396986,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -74916,14 +397010,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -74936,7 +397030,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -74951,7 +397045,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -74967,70 +397061,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2521.6 - Time prior to 1st pass: 2521.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 410.4 + Time prior to 1st pass: 410.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147978 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126653 -1.89D+02 7.77D-08 2.60D-11 2523.8 - d= 0,ls=0.0,diis 2 -152.8601126653 -5.40D-12 1.85D-08 3.45D-11 2525.9 + d= 0,ls=0.0,diis 1 -152.8601126652 -1.89D+02 7.78D-08 2.61D-11 410.7 + d= 0,ls=0.0,diis 2 -152.8601126653 -4.87D-11 1.85D-08 3.45D-11 411.1 - Total DFT energy = -152.860112665330 - One electron energy = -282.596031530834 - Coulomb energy = 111.745847637001 - Exchange-Corr. energy = -18.599701908577 - Nuclear repulsion energy = 36.589773137080 + Total DFT energy = -152.860112665283 + One electron energy = -282.596035377837 + Coulomb energy = 111.745849511085 + Exchange-Corr. energy = -18.599701921614 + Nuclear repulsion energy = 36.589775123083 - Numeric. integr. density = 19.999999998601 + Numeric. integr. density = 19.999999998599 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00437723 y = 0.05895918 z = 0.00000000 + x = -0.00437708 y = 0.05895865 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206289690125 -0.541055612413 0.000000000000 - -0.541055612413 8.251123107702 0.000000000000 - 0.000000000000 0.000000000000 283.060539608546 + 283.206229270275 -0.541018223904 0.000000000000 + -0.541018223904 8.251125310879 0.000000000000 + 0.000000000000 0.000000000000 283.060482206843 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75079,7 +397172,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -75098,14 +397983,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75118,7 +398003,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75133,7 +398018,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75142,12 +398027,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -75159,39 +398044,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123982 2.881559 0.000000 0.000027 -0.000018 0.000000 + 1 O -0.123982 2.881558 0.000000 0.000027 -0.000018 0.000000 2 H 1.539442 3.585093 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108874 1.074250 0.000000 -0.000012 0.000109 0.000000 + 3 H 0.108875 1.074250 0.000000 -0.000012 0.000109 0.000000 4 O 0.108289 -2.630644 0.000000 -0.000012 -0.000075 0.000000 - 5 H -0.777852 -3.267130 -1.443232 0.000001 -0.000015 0.000005 - 6 H -0.777852 -3.267130 1.443232 0.000001 -0.000015 -0.000005 - + 5 H -0.777852 -3.267129 -1.443232 0.000001 -0.000015 0.000005 + 6 H -0.777852 -3.267129 1.443232 0.000001 -0.000015 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.01 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.01 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06560830 1.52485547 0.00000000 - 2 H 1.0000 0.81463787 1.89714975 0.00000000 - 3 H 1.0000 0.05761355 0.56846890 0.00000000 - + 1 O 8.0000 -0.06560844 1.52485499 0.00000000 + 2 H 1.0000 0.81463749 1.89714986 0.00000000 + 3 H 1.0000 0.05761419 0.56846856 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -75200,26 +398085,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05730384 -1.39207697 0.00000000 - 2 H 1.0000 -0.41162135 -1.72889063 -0.76372569 - 3 H 1.0000 -0.41162135 -1.72889063 0.76372569 - + 1 O 8.0000 0.05730418 -1.39207717 0.00000000 + 2 H 1.0000 -0.41162157 -1.72889019 -0.76372566 + 3 H 1.0000 -0.41162157 -1.72889019 0.76372566 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -75228,12 +398113,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75277,6 +398162,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -75295,7 +398972,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -75314,14 +398991,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75334,7 +399011,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75349,7 +399026,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75365,46 +399042,45 @@ task dft optimize - Time after variat. SCF: 2535.2 - Time prior to 1st pass: 2535.2 - Local filesystem for scratch_dir + Time after variat. SCF: 412.8 + Time prior to 1st pass: 412.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147978 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744728 -8.56D+01 7.79D-09 7.64D-13 2535.7 - d= 0,ls=0.0,diis 2 -76.4264744728 3.13D-13 4.03D-09 6.87D-13 2536.2 + d= 0,ls=0.0,diis 1 -76.4264744736 -8.56D+01 7.80D-09 7.66D-13 413.0 + d= 0,ls=0.0,diis 2 -76.4264744736 5.68D-14 4.03D-09 6.89D-13 413.1 - Total DFT energy = -76.426474472825 - One electron energy = -123.034238782502 - Coulomb energy = 46.734571893209 - Exchange-Corr. energy = -9.292509526224 - Nuclear repulsion energy = 9.165701942692 + Total DFT energy = -76.426474473582 + One electron energy = -123.034239111601 + Coulomb energy = 46.734572045979 + Exchange-Corr. energy = -9.292509546033 + Nuclear repulsion energy = 9.165702138073 - Numeric. integr. density = 10.000000012055 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01787074 y = 2.81979461 z = 0.00000000 + x = -0.01787095 y = 2.81979379 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722049525752 -0.873337266337 0.000000000000 - -0.873337266337 2.640486665213 0.000000000000 - 0.000000000000 0.000000000000 6.362536190964 + 3.722050295065 -0.873336116194 0.000000000000 + -0.873336116194 2.640485594493 0.000000000000 + 0.000000000000 0.000000000000 6.362535889558 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75453,7 +399129,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -75472,14 +399940,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75492,7 +399960,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75507,7 +399975,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75516,12 +399984,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -75532,22 +400000,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123982 2.881559 0.000000 0.000448 0.008033 0.000000 + 1 O -0.123982 2.881558 0.000000 0.000448 0.008033 -0.000000 2 H 1.539442 3.585093 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.108874 1.074250 0.000000 0.000587 -0.008086 -0.000000 - + 3 H 0.108875 1.074250 0.000000 0.000587 -0.008086 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75597,6 +400065,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -75609,7 +400869,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -75628,14 +400888,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75650,7 +400910,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75665,7 +400925,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75681,46 +400941,45 @@ task dft optimize - Time after variat. SCF: 2537.9 - Time prior to 1st pass: 2537.9 - Local filesystem for scratch_dir + Time after variat. SCF: 413.6 + Time prior to 1st pass: 413.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147978 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902865 -8.56D+01 2.25D-08 2.01D-12 2541.5 - d= 0,ls=0.0,diis 2 -76.4265902865 -1.28D-13 5.48D-09 2.23D-12 2545.0 + d= 0,ls=0.0,diis 1 -76.4265902873 -8.56D+01 2.25D-08 2.02D-12 414.0 + d= 0,ls=0.0,diis 2 -76.4265902873 -4.12D-13 5.49D-09 2.24D-12 414.4 - Total DFT energy = -76.426590286514 - One electron energy = -123.036052016889 - Coulomb energy = 46.736629658073 - Exchange-Corr. energy = -9.292869870391 - Nuclear repulsion energy = 9.165701942692 + Total DFT energy = -76.426590287291 + One electron energy = -123.036052338626 + Coulomb energy = 46.736629802456 + Exchange-Corr. energy = -9.292869889194 + Nuclear repulsion energy = 9.165702138073 - Numeric. integr. density = 10.000000013483 + Numeric. integr. density = 10.000000013496 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01787074 y = 2.81979461 z = 0.00000000 + x = -0.01787095 y = 2.81979379 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.722049525752 -0.873337266337 0.000000000000 - -0.873337266337 2.640486665213 0.000000000000 - 0.000000000000 0.000000000000 6.362536190964 + 3.722050295065 -0.873336116194 0.000000000000 + -0.873336116194 2.640485594493 0.000000000000 + 0.000000000000 0.000000000000 6.362535889558 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75769,7 +401028,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -75788,14 +401839,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75810,7 +401861,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75825,7 +401876,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -75834,12 +401885,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -75850,25 +401901,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123982 2.881559 0.000000 0.000472 0.008015 0.000000 - 2 H 1.539442 3.585093 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108874 1.074250 0.000000 0.000582 -0.008015 -0.000000 - 4 bqO 0.108289 -2.630644 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777852 -3.267130 -1.443232 0.000000 -0.000004 0.000001 - 6 bqH -0.777852 -3.267130 1.443232 0.000000 -0.000004 -0.000001 - + 1 O -0.123982 2.881558 0.000000 0.000472 0.008015 -0.000000 + 2 H 1.539442 3.585093 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108875 1.074250 0.000000 0.000582 -0.008015 -0.000000 + 4 bqO 0.108289 -2.630644 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777852 -3.267129 -1.443232 0.000000 -0.000004 0.000001 + 6 bqH -0.777852 -3.267129 1.443232 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.41 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.41 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -75918,6 +401969,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -75930,7 +402773,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -75949,14 +402792,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -75969,7 +402812,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -75984,7 +402827,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76000,46 +402843,45 @@ task dft optimize - Time after variat. SCF: 2559.7 - Time prior to 1st pass: 2559.7 - Local filesystem for scratch_dir + Time after variat. SCF: 416.2 + Time prior to 1st pass: 416.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147978 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299964 -8.56D+01 4.05D-08 3.09D-12 2560.3 - d= 0,ls=0.0,diis 2 -76.4265299964 -6.25D-13 1.27D-08 7.62D-13 2560.8 + d= 0,ls=0.0,diis 1 -76.4265299965 -8.56D+01 4.05D-08 3.10D-12 416.3 + d= 0,ls=0.0,diis 2 -76.4265299965 -9.95D-14 1.27D-08 7.61D-13 416.5 - Total DFT energy = -76.426529996408 - One electron energy = -123.077748453882 - Coulomb energy = 46.756272413993 - Exchange-Corr. energy = -9.295087771942 - Nuclear repulsion energy = 9.190033815423 + Total DFT energy = -76.426529996467 + One electron energy = -123.077748215728 + Coulomb energy = 46.756272283793 + Exchange-Corr. energy = -9.295087757827 + Nuclear repulsion energy = 9.190033693295 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00911628 y = -2.70187624 z = 0.00000000 + x = 0.00911679 y = -2.70187648 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923618211590 -1.009626285426 0.000000000000 - -1.009626285426 5.604077902139 0.000000000000 - 0.000000000000 0.000000000000 2.130822924448 + 4.923615017070 -1.009625542314 0.000000000000 + -1.009625542314 5.604080827682 0.000000000000 + 0.000000000000 0.000000000000 2.130823470441 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76088,7 +402930,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -76107,14 +403741,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76127,7 +403761,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76142,7 +403776,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76151,12 +403785,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -76168,21 +403802,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.108289 -2.630644 0.000000 0.000169 0.000121 0.000000 - 2 H -0.777852 -3.267130 -1.443232 -0.000084 -0.000061 -0.001223 - 3 H -0.777852 -3.267130 1.443232 -0.000084 -0.000061 0.001223 - + 2 H -0.777852 -3.267129 -1.443232 -0.000084 -0.000061 -0.001223 + 3 H -0.777852 -3.267129 1.443232 -0.000084 -0.000061 0.001223 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76232,6 +403866,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -76244,7 +404670,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -76263,14 +404689,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76285,7 +404711,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76300,7 +404726,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76316,46 +404742,45 @@ task dft optimize - Time after variat. SCF: 2562.4 - Time prior to 1st pass: 2562.4 - Local filesystem for scratch_dir + Time after variat. SCF: 417.0 + Time prior to 1st pass: 417.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147978 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410191 -8.56D+01 8.08D-08 2.13D-11 2566.1 - d= 0,ls=0.0,diis 2 -76.4266410191 -1.69D-12 1.90D-08 2.71D-11 2569.6 + d= 0,ls=0.0,diis 1 -76.4266410192 -8.56D+01 8.08D-08 2.13D-11 417.4 + d= 0,ls=0.0,diis 2 -76.4266410192 -4.41D-13 1.90D-08 2.72D-11 417.8 - Total DFT energy = -76.426641019118 - One electron energy = -123.079301719055 - Coulomb energy = 46.758044724610 - Exchange-Corr. energy = -9.295417840096 - Nuclear repulsion energy = 9.190033815423 + Total DFT energy = -76.426641019244 + One electron energy = -123.079301490858 + Coulomb energy = 46.758044605775 + Exchange-Corr. energy = -9.295417827457 + Nuclear repulsion energy = 9.190033693295 Numeric. integr. density = 10.000000013887 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00911628 y = -2.70187624 z = 0.00000000 + x = 0.00911679 y = -2.70187648 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.923618211590 -1.009626285426 0.000000000000 - -1.009626285426 5.604077902139 0.000000000000 - 0.000000000000 0.000000000000 2.130822924448 + 4.923615017070 -1.009625542314 0.000000000000 + -1.009625542314 5.604080827682 0.000000000000 + 0.000000000000 0.000000000000 2.130823470441 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76390,6 +404815,522 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76404,7 +405345,283 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -76423,14 +405640,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76445,7 +405662,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76460,7 +405677,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76469,12 +405686,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -76485,19 +405702,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123982 2.881559 0.000000 -0.000002 0.000011 0.000000 + 1 bqO -0.123982 2.881558 0.000000 -0.000002 0.000011 0.000000 2 bqH 1.539442 3.585093 0.000000 0.000010 0.000008 0.000000 - 3 bqH 0.108874 1.074250 0.000000 -0.000002 0.000021 0.000000 + 3 bqH 0.108875 1.074250 0.000000 -0.000002 0.000021 -0.000000 4 O 0.108289 -2.630644 0.000000 0.000157 0.000118 0.000000 - 5 H -0.777852 -3.267130 -1.443232 -0.000082 -0.000079 -0.001216 - 6 H -0.777852 -3.267130 1.443232 -0.000082 -0.000079 0.001216 - + 5 H -0.777852 -3.267129 -1.443232 -0.000082 -0.000079 -0.001216 + 6 H -0.777852 -3.267129 1.443232 -0.000082 -0.000079 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.57 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.57 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -76505,24 +405722,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123982 2.881559 0.000000 0.000005 -0.000012 -0.000000 - 2 H 1.539442 3.585093 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108874 1.074250 0.000000 -0.000006 0.000016 0.000000 - 4 O 0.108289 -2.630644 0.000000 0.000004 -0.000019 -0.000000 - 5 H -0.777852 -3.267130 -1.443232 -0.000001 0.000007 -0.000003 - 6 H -0.777852 -3.267130 1.443232 -0.000001 0.000007 0.000003 - - + 1 O -0.123982 2.881558 0.000000 0.000005 -0.000012 0.000000 + 2 H 1.539442 3.585093 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108875 1.074250 0.000000 -0.000006 0.000016 0.000000 + 4 O 0.108289 -2.630644 0.000000 0.000004 -0.000019 0.000000 + 5 H -0.777852 -3.267129 -1.443232 -0.000001 0.000007 -0.000003 + 6 H -0.777852 -3.267129 1.443232 -0.000001 0.000007 0.000003 - BSSE error = 0.000115813689 - Supermolecular energy = -152.860112665330 - Corrected energy = -152.859996851641 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115813708 + Supermolecular energy = -152.860112665283 + Corrected energy = -152.859996851575 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -152.85999685 4.3D-09 0.00001 0.00000 0.00007 0.00011 2584.3 +@ 19 -152.85999685 4.3D-09 0.00001 0.00000 0.00007 0.00011 419.5 ok ok @@ -76531,7 +405748,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -76539,29 +405756,29 @@ task dft optimize 3 Stretch 3 4 1.96055 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.64935 -0.00000 - 7 Bend 2 1 3 105.58401 0.00000 - 8 Bend 3 4 5 110.60225 -0.00001 - 9 Bend 3 4 6 110.60225 -0.00001 - 10 Bend 5 4 6 105.82388 0.00000 - 11 Torsion 1 3 4 5 58.45310 -0.00000 - 12 Torsion 1 3 4 6 -58.45310 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.64929 -0.00000 + 7 Bend 2 1 3 105.58400 0.00000 + 8 Bend 3 4 5 110.60221 -0.00001 + 9 Bend 3 4 6 110.60221 -0.00001 + 10 Bend 5 4 6 105.82387 0.00000 + 11 Torsion 1 3 4 5 58.45308 -0.00000 + 12 Torsion 1 3 4 6 -58.45308 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76611,6 +405828,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -76624,12 +406633,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -76648,14 +406657,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76668,7 +406677,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76683,7 +406692,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76699,90 +406708,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2584.3 - Time prior to 1st pass: 2584.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 419.7 + Time prior to 1st pass: 419.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147978 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126561 -1.89D+02 1.46D-06 5.41D-08 2586.6 - d= 0,ls=0.0,diis 2 -152.8601126618 -5.67D-09 6.15D-07 2.66D-09 2588.7 - d= 0,ls=0.0,diis 3 -152.8601126618 -2.24D-11 2.10D-07 3.05D-09 2590.9 + d= 0,ls=0.0,diis 1 -152.8601126561 -1.89D+02 1.46D-06 5.42D-08 420.1 + d= 0,ls=0.0,diis 2 -152.8601126618 -5.71D-09 6.15D-07 2.66D-09 420.5 + d= 0,ls=0.0,diis 3 -152.8601126618 -2.42D-11 2.10D-07 3.06D-09 420.8 - Total DFT energy = -152.860112661816 - One electron energy = -282.596111347733 - Coulomb energy = 111.745932767138 - Exchange-Corr. energy = -18.599709727916 - Nuclear repulsion energy = 36.589775646694 + Total DFT energy = -152.860112661842 + One electron energy = -282.596115012276 + Coulomb energy = 111.745934561177 + Exchange-Corr. energy = -18.599709741834 + Nuclear repulsion energy = 36.589777531091 - Numeric. integr. density = 19.999999998586 + Numeric. integr. density = 19.999999998585 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00440769 y = 0.05903242 z = 0.00000000 + x = -0.00440755 y = 0.05903193 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206407794422 -0.545991976159 0.000000000000 - -0.545991976159 8.250735791103 0.000000000000 - 0.000000000000 0.000000000000 283.060270831185 - - + 283.206350533451 -0.545957034056 0.000000000000 + -0.545957034056 8.250737848604 0.000000000000 + 0.000000000000 0.000000000000 283.060216408637 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06559722 1.52489745 0.00000000 - 2 H 1.0000 0.81467412 1.89713220 0.00000000 - 3 H 1.0000 0.05756214 0.56850218 0.00000000 - + 1 O 8.0000 -0.06559735 1.52489701 0.00000000 + 2 H 1.0000 0.81467378 1.89713229 0.00000000 + 3 H 1.0000 0.05756272 0.56850187 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -76791,26 +406799,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05725403 -1.39202581 0.00000000 - 2 H 1.0000 -0.41159440 -1.72894507 -0.76372567 - 3 H 1.0000 -0.41159440 -1.72894507 0.76372567 - + 1 O 8.0000 0.05725434 -1.39202599 0.00000000 + 2 H 1.0000 -0.41159460 -1.72894466 -0.76372564 + 3 H 1.0000 -0.41159460 -1.72894466 0.76372564 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -76819,12 +406827,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -76874,6 +406882,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -76886,7 +407686,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -76905,14 +407705,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -76925,7 +407725,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -76940,7 +407740,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -76956,51 +407756,50 @@ task dft optimize - Time after variat. SCF: 2590.9 - Time prior to 1st pass: 2590.9 - Local filesystem for scratch_dir + Time after variat. SCF: 421.0 + Time prior to 1st pass: 421.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147958 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744638 -8.56D+01 6.34D-07 8.59D-09 2591.4 - d= 0,ls=0.0,diis 2 -76.4264744647 -9.47D-10 1.07D-07 1.22D-10 2591.9 + d= 0,ls=0.0,diis 1 -76.4264744645 -8.56D+01 6.35D-07 8.61D-09 421.1 + d= 0,ls=0.0,diis 2 -76.4264744654 -9.49D-10 1.07D-07 1.22D-10 421.2 - Total DFT energy = -76.426474464725 - One electron energy = -123.034232168264 - Coulomb energy = 46.734567495483 - Exchange-Corr. energy = -9.292509007455 - Nuclear repulsion energy = 9.165699215510 + Total DFT energy = -76.426474465427 + One electron energy = -123.034232472391 + Coulomb energy = 46.734567632856 + Exchange-Corr. energy = -9.292509025353 + Nuclear repulsion energy = 9.165699399461 - Numeric. integr. density = 10.000000012057 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01785375 y = 2.81986673 z = 0.00000000 + x = -0.01785394 y = 2.81986597 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721933835590 -0.873402997335 0.000000000000 - -0.873402997335 2.640605809961 0.000000000000 - 0.000000000000 0.000000000000 6.362539645551 - + 3.721934502187 -0.873401937868 0.000000000000 + -0.873401937868 2.640604858977 0.000000000000 + 0.000000000000 0.000000000000 6.362539361163 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77050,6 +407849,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -77062,7 +408653,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -77081,14 +408672,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77103,7 +408694,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77118,7 +408709,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77134,52 +408725,51 @@ task dft optimize - Time after variat. SCF: 2592.0 - Time prior to 1st pass: 2592.0 - Local filesystem for scratch_dir + Time after variat. SCF: 421.4 + Time prior to 1st pass: 421.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147958 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902783 -8.56D+01 8.11D-07 1.08D-08 2595.6 - d= 0,ls=0.0,diis 2 -76.4265902794 -1.08D-09 2.30D-07 4.86D-10 2599.1 - d= 0,ls=0.0,diis 3 -76.4265902794 -2.13D-12 8.69D-08 6.03D-10 2602.6 + d= 0,ls=0.0,diis 1 -76.4265902790 -8.56D+01 8.12D-07 1.08D-08 421.8 + d= 0,ls=0.0,diis 2 -76.4265902801 -1.09D-09 2.30D-07 4.87D-10 422.2 + d= 0,ls=0.0,diis 3 -76.4265902801 -1.39D-12 8.70D-08 6.04D-10 422.6 - Total DFT energy = -76.426590279387 - One electron energy = -123.035999172691 - Coulomb energy = 46.736572614808 - Exchange-Corr. energy = -9.292862937013 - Nuclear repulsion energy = 9.165699215510 + Total DFT energy = -76.426590280106 + One electron energy = -123.035999433507 + Coulomb energy = 46.736572702856 + Exchange-Corr. energy = -9.292862948917 + Nuclear repulsion energy = 9.165699399461 - Numeric. integr. density = 10.000000013485 + Numeric. integr. density = 10.000000013496 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = -0.01785375 y = 2.81986673 z = 0.00000000 + x = -0.01785394 y = 2.81986597 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721933835590 -0.873402997335 0.000000000000 - -0.873402997335 2.640605809961 0.000000000000 - 0.000000000000 0.000000000000 6.362539645551 - + 3.721934502187 -0.873401937868 0.000000000000 + -0.873401937868 2.640604858977 0.000000000000 + 0.000000000000 0.000000000000 6.362539361163 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77229,6 +408819,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -77241,7 +409623,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -77260,14 +409642,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77280,7 +409662,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77295,7 +409677,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77311,52 +409693,51 @@ task dft optimize - Time after variat. SCF: 2602.7 - Time prior to 1st pass: 2602.7 - Local filesystem for scratch_dir + Time after variat. SCF: 422.7 + Time prior to 1st pass: 422.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147948 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299922 -8.56D+01 1.95D-06 4.29D-08 2603.2 - d= 0,ls=0.0,diis 2 -76.4265299967 -4.42D-09 2.37D-07 7.20D-10 2603.7 - d= 0,ls=0.0,diis 3 -76.4265299968 -9.95D-11 1.14D-07 2.62D-11 2604.2 + d= 0,ls=0.0,diis 1 -76.4265299924 -8.56D+01 1.95D-06 4.30D-08 422.8 + d= 0,ls=0.0,diis 2 -76.4265299968 -4.43D-09 2.38D-07 7.21D-10 423.0 + d= 0,ls=0.0,diis 3 -76.4265299969 -9.93D-11 1.14D-07 2.62D-11 423.1 - Total DFT energy = -76.426529996763 - One electron energy = -123.077750866318 - Coulomb energy = 46.756270312316 - Exchange-Corr. energy = -9.295087501184 - Nuclear repulsion energy = 9.190038058423 + Total DFT energy = -76.426529996902 + One electron energy = -123.077750639164 + Coulomb energy = 46.756270187053 + Exchange-Corr. energy = -9.295087487589 + Nuclear repulsion energy = 9.190037942798 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00903837 y = -2.70180190 z = 0.00000000 + x = 0.00903885 y = -2.70180211 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924072774644 -1.009777479507 0.000000000000 - -1.009777479507 5.603617486701 0.000000000000 - 0.000000000000 0.000000000000 2.130817507006 - + 4.924069831366 -1.009776807840 0.000000000000 + -1.009776807840 5.603620170384 0.000000000000 + 0.000000000000 0.000000000000 2.130818028332 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77406,6 +409787,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -77418,7 +410591,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -77437,14 +410610,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77459,7 +410632,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77474,7 +410647,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77490,132 +410663,115 @@ task dft optimize - Time after variat. SCF: 2604.3 - Time prior to 1st pass: 2604.3 - Local filesystem for scratch_dir + Time after variat. SCF: 423.2 + Time prior to 1st pass: 423.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147948 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410069 -8.56D+01 1.33D-06 4.38D-08 2607.9 - d= 0,ls=0.0,diis 2 -76.4266410116 -4.71D-09 5.63D-07 1.94D-09 2611.4 - d= 0,ls=0.0,diis 3 -76.4266410116 -3.74D-11 1.84D-07 2.10D-09 2614.9 + d= 0,ls=0.0,diis 1 -76.4266410071 -8.56D+01 1.33D-06 4.39D-08 423.6 + d= 0,ls=0.0,diis 2 -76.4266410118 -4.71D-09 5.64D-07 1.94D-09 424.0 + d= 0,ls=0.0,diis 3 -76.4266410118 -3.82D-11 1.84D-07 2.11D-09 424.4 - Total DFT energy = -76.426641011600 - One electron energy = -123.079393619207 - Coulomb energy = 46.758144536377 - Exchange-Corr. energy = -9.295429987194 - Nuclear repulsion energy = 9.190038058423 + Total DFT energy = -76.426641011802 + One electron energy = -123.079393444530 + Coulomb energy = 46.758144470909 + Exchange-Corr. energy = -9.295429980979 + Nuclear repulsion energy = 9.190037942798 - Numeric. integr. density = 10.000000013895 + Numeric. integr. density = 10.000000013896 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00903837 y = -2.70180190 z = 0.00000000 + x = 0.00903885 y = -2.70180211 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924072774644 -1.009777479507 0.000000000000 - -1.009777479507 5.603617486701 0.000000000000 - 0.000000000000 0.000000000000 2.130817507006 + 4.924069831366 -1.009776807840 0.000000000000 + -1.009776807840 5.603620170384 0.000000000000 + 0.000000000000 0.000000000000 2.130818028332 - BSSE error = 0.000115814662 - Supermolecular energy = -152.860112661816 - Corrected energy = -152.859996847155 + BSSE error = 0.000115814679 + Supermolecular energy = -152.860112661842 + Corrected energy = -152.859996847163 Line search: - step= 1.00 grad=-3.3D-09 hess= 7.8D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-3.3D-09 hess= 7.7D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 20 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06559722 1.52489745 0.00000000 - 2 H 1.0000 0.81467412 1.89713220 0.00000000 - 3 H 1.0000 0.05756214 0.56850218 0.00000000 - 4 O 8.0000 0.05725403 -1.39202581 0.00000000 - 5 H 1.0000 -0.41159440 -1.72894507 -0.76372567 - 6 H 1.0000 -0.41159440 -1.72894507 0.76372567 - + 1 O 8.0000 -0.06559735 1.52489701 0.00000000 + 2 H 1.0000 0.81467378 1.89713229 0.00000000 + 3 H 1.0000 0.05756272 0.56850187 0.00000000 + 4 O 8.0000 0.05725434 -1.39202599 0.00000000 + 5 H 1.0000 -0.41159460 -1.72894466 -0.76372564 + 6 H 1.0000 -0.41159460 -1.72894466 0.76372564 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897756467 + + Effective nuclear repulsion energy (a.u.) 36.5897775311 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0334445506 0.1336364515 0.0000000000 - + -0.0334421688 0.1336283248 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77640,11 +410796,819 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -77662,12 +411626,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -77686,14 +411650,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77706,7 +411670,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77721,7 +411685,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77737,70 +411701,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2614.9 - Time prior to 1st pass: 2614.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 424.7 + Time prior to 1st pass: 424.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147948 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126620 -1.89D+02 7.41D-08 2.37D-11 2617.1 - d= 0,ls=0.0,diis 2 -152.8601126621 -2.71D-11 1.77D-08 3.14D-11 2619.3 + d= 0,ls=0.0,diis 1 -152.8601126621 -1.89D+02 7.41D-08 2.37D-11 425.0 + d= 0,ls=0.0,diis 2 -152.8601126621 9.18D-12 1.77D-08 3.15D-11 425.4 - Total DFT energy = -152.860112662070 - One electron energy = -282.596054716474 - Coulomb energy = 111.745868779400 - Exchange-Corr. energy = -18.599702371690 - Nuclear repulsion energy = 36.589775646694 + Total DFT energy = -152.860112662091 + One electron energy = -282.596058367471 + Coulomb energy = 111.745870558351 + Exchange-Corr. energy = -18.599702384063 + Nuclear repulsion energy = 36.589777531091 - Numeric. integr. density = 19.999999998586 + Numeric. integr. density = 19.999999998585 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00440769 y = 0.05903242 z = 0.00000000 + x = -0.00440755 y = 0.05903193 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206407794422 -0.545991976159 0.000000000000 - -0.545991976159 8.250735791103 0.000000000000 - 0.000000000000 0.000000000000 283.060270831185 + 283.206350533451 -0.545957034056 0.000000000000 + -0.545957034056 8.250737848604 0.000000000000 + 0.000000000000 0.000000000000 283.060216408637 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -77849,7 +411812,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -77868,14 +412623,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -77888,7 +412643,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -77903,7 +412658,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -77912,12 +412667,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -77930,38 +412685,38 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.123961 2.881638 0.000000 0.000027 -0.000017 0.000000 - 2 H 1.539511 3.585060 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108777 1.074313 0.000000 -0.000012 0.000108 0.000000 - 4 O 0.108194 -2.630547 0.000000 -0.000012 -0.000075 0.000000 + 2 H 1.539510 3.585060 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108778 1.074313 0.000000 -0.000012 0.000108 0.000000 + 4 O 0.108195 -2.630548 0.000000 -0.000012 -0.000074 0.000000 5 H -0.777801 -3.267232 -1.443232 0.000001 -0.000016 0.000005 6 H -0.777801 -3.267232 1.443232 0.000001 -0.000016 -0.000005 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06559722 1.52489745 0.00000000 - 2 H 1.0000 0.81467412 1.89713220 0.00000000 - 3 H 1.0000 0.05756214 0.56850218 0.00000000 - + 1 O 8.0000 -0.06559735 1.52489701 0.00000000 + 2 H 1.0000 0.81467378 1.89713229 0.00000000 + 3 H 1.0000 0.05756272 0.56850187 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -77970,26 +412725,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05725403 -1.39202581 0.00000000 - 2 H 1.0000 -0.41159440 -1.72894507 -0.76372567 - 3 H 1.0000 -0.41159440 -1.72894507 0.76372567 - + 1 O 8.0000 0.05725434 -1.39202599 0.00000000 + 2 H 1.0000 -0.41159460 -1.72894466 -0.76372564 + 3 H 1.0000 -0.41159460 -1.72894466 0.76372564 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -77998,12 +412753,49 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78053,6 +412845,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -78065,7 +413612,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -78084,14 +413631,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78104,7 +413651,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78119,7 +413666,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78135,46 +413682,45 @@ task dft optimize - Time after variat. SCF: 2628.6 - Time prior to 1st pass: 2628.6 - Local filesystem for scratch_dir + Time after variat. SCF: 427.1 + Time prior to 1st pass: 427.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147948 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744647 -8.56D+01 3.38D-08 3.71D-12 2629.1 - d= 0,ls=0.0,diis 2 -76.4264744647 -7.96D-13 3.94D-09 8.46D-13 2629.6 + d= 0,ls=0.0,diis 1 -76.4264744654 -8.56D+01 3.38D-08 3.72D-12 427.2 + d= 0,ls=0.0,diis 2 -76.4264744654 -4.83D-13 3.94D-09 8.47D-13 427.3 - Total DFT energy = -76.426474464745 - One electron energy = -123.034232511120 - Coulomb energy = 46.734567893458 - Exchange-Corr. energy = -9.292509062593 - Nuclear repulsion energy = 9.165699215510 + Total DFT energy = -76.426474465447 + One electron energy = -123.034232813139 + Coulomb energy = 46.734568028431 + Exchange-Corr. energy = -9.292509080201 + Nuclear repulsion energy = 9.165699399461 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01785375 y = 2.81986673 z = 0.00000000 + x = -0.01785394 y = 2.81986597 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721933835590 -0.873402997335 0.000000000000 - -0.873402997335 2.640605809961 0.000000000000 - 0.000000000000 0.000000000000 6.362539645551 + 3.721934502187 -0.873401937868 0.000000000000 + -0.873401937868 2.640604858977 0.000000000000 + 0.000000000000 0.000000000000 6.362539361163 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78223,7 +413769,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -78242,14 +414580,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78262,7 +414600,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78277,7 +414615,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78286,12 +414624,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -78302,22 +414640,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123961 2.881638 0.000000 0.000449 0.008034 -0.000000 - 2 H 1.539511 3.585060 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.108777 1.074313 0.000000 0.000587 -0.008086 0.000000 - + 1 O -0.123961 2.881638 0.000000 0.000448 0.008034 -0.000000 + 2 H 1.539510 3.585060 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108778 1.074313 0.000000 0.000587 -0.008086 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78367,6 +414705,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -78379,7 +415509,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -78398,14 +415528,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78420,7 +415550,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78435,7 +415565,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78451,46 +415581,45 @@ task dft optimize - Time after variat. SCF: 2631.2 - Time prior to 1st pass: 2631.2 - Local filesystem for scratch_dir + Time after variat. SCF: 427.8 + Time prior to 1st pass: 427.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147948 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902794 -8.56D+01 2.16D-08 1.85D-12 2634.8 - d= 0,ls=0.0,diis 2 -76.4265902794 -3.27D-13 5.24D-09 2.03D-12 2638.3 + d= 0,ls=0.0,diis 1 -76.4265902802 -8.56D+01 2.17D-08 1.85D-12 428.2 + d= 0,ls=0.0,diis 2 -76.4265902802 -6.39D-13 5.25D-09 2.04D-12 428.7 - Total DFT energy = -76.426590279436 - One electron energy = -123.036047048196 - Coulomb energy = 46.736627141605 - Exchange-Corr. energy = -9.292869588354 - Nuclear repulsion energy = 9.165699215510 + Total DFT energy = -76.426590280155 + One electron energy = -123.036047350830 + Coulomb energy = 46.736627277273 + Exchange-Corr. energy = -9.292869606060 + Nuclear repulsion energy = 9.165699399461 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013496 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01785375 y = 2.81986673 z = 0.00000000 + x = -0.01785394 y = 2.81986597 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721933835590 -0.873402997335 0.000000000000 - -0.873402997335 2.640605809961 0.000000000000 - 0.000000000000 0.000000000000 6.362539645551 + 3.721934502187 -0.873401937868 0.000000000000 + -0.873401937868 2.640604858977 0.000000000000 + 0.000000000000 0.000000000000 6.362539361163 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78539,7 +415668,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -78558,14 +416479,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78580,7 +416501,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78595,7 +416516,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78604,12 +416525,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -78620,25 +416541,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123961 2.881638 0.000000 0.000472 0.008016 0.000000 - 2 H 1.539511 3.585060 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108777 1.074313 0.000000 0.000582 -0.008015 -0.000000 - 4 bqO 0.108194 -2.630547 0.000000 -0.000004 -0.000053 -0.000000 + 1 O -0.123961 2.881638 0.000000 0.000472 0.008016 -0.000000 + 2 H 1.539510 3.585060 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108778 1.074313 0.000000 0.000582 -0.008015 -0.000000 + 4 bqO 0.108195 -2.630548 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777801 -3.267232 -1.443232 0.000000 -0.000004 0.000001 6 bqH -0.777801 -3.267232 1.443232 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78688,6 +416609,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -78700,7 +417413,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -78719,14 +417432,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78739,7 +417452,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78754,7 +417467,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78770,46 +417483,82 @@ task dft optimize - Time after variat. SCF: 2653.0 - Time prior to 1st pass: 2653.0 - Local filesystem for scratch_dir + Time after variat. SCF: 430.4 + Time prior to 1st pass: 430.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147948 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299968 -8.56D+01 4.15D-08 5.31D-12 2653.5 - d= 0,ls=0.0,diis 2 -76.4265299968 -2.13D-13 1.28D-08 4.95D-12 2654.1 + d= 0,ls=0.0,diis 1 -76.4265299969 -8.56D+01 4.16D-08 5.32D-12 430.6 + d= 0,ls=0.0,diis 2 -76.4265299969 -2.42D-13 1.28D-08 4.96D-12 430.7 - Total DFT energy = -76.426529996771 - One electron energy = -123.077749852720 - Coulomb energy = 46.756269158358 - Exchange-Corr. energy = -9.295087360832 - Nuclear repulsion energy = 9.190038058423 + Total DFT energy = -76.426529996907 + One electron energy = -123.077749624872 + Coulomb energy = 46.756269032305 + Exchange-Corr. energy = -9.295087347138 + Nuclear repulsion energy = 9.190037942798 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00903837 y = -2.70180190 z = 0.00000000 + x = 0.00903885 y = -2.70180211 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924072774644 -1.009777479507 0.000000000000 - -1.009777479507 5.603617486701 0.000000000000 - 0.000000000000 0.000000000000 2.130817507006 + 4.924069831366 -1.009776807840 0.000000000000 + -1.009776807840 5.603620170384 0.000000000000 + 0.000000000000 0.000000000000 2.130818028332 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78858,7 +417607,762 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -78877,14 +418381,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -78897,7 +418401,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -78912,7 +418416,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -78921,12 +418425,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -78937,22 +418441,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.108194 -2.630547 0.000000 0.000168 0.000121 0.000000 + 1 O 0.108195 -2.630548 0.000000 0.000168 0.000121 0.000000 2 H -0.777801 -3.267232 -1.443232 -0.000084 -0.000060 -0.001223 3 H -0.777801 -3.267232 1.443232 -0.000084 -0.000060 0.001223 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -78962,6 +418466,769 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" @@ -78999,6 +419266,35 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -79014,7 +419310,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -79033,14 +419329,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79055,7 +419351,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79070,7 +419366,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79086,46 +419382,45 @@ task dft optimize - Time after variat. SCF: 2655.7 - Time prior to 1st pass: 2655.7 - Local filesystem for scratch_dir + Time after variat. SCF: 431.2 + Time prior to 1st pass: 431.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147948 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410118 -8.56D+01 7.70D-08 1.95D-11 2659.3 - d= 0,ls=0.0,diis 2 -76.4266410118 -6.11D-13 1.82D-08 2.49D-11 2662.8 + d= 0,ls=0.0,diis 1 -76.4266410120 -8.56D+01 7.71D-08 1.95D-11 431.6 + d= 0,ls=0.0,diis 2 -76.4266410120 -8.81D-13 1.82D-08 2.49D-11 432.0 - Total DFT energy = -76.426641011773 - One electron energy = -123.079308713535 - Coulomb energy = 46.758047836066 - Exchange-Corr. energy = -9.295418192727 - Nuclear repulsion energy = 9.190038058423 + Total DFT energy = -76.426641011975 + One electron energy = -123.079308497111 + Coulomb energy = 46.758047723048 + Exchange-Corr. energy = -9.295418180710 + Nuclear repulsion energy = 9.190037942798 Numeric. integr. density = 10.000000013896 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00903837 y = -2.70180190 z = 0.00000000 + x = 0.00903885 y = -2.70180211 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924072774644 -1.009777479507 0.000000000000 - -1.009777479507 5.603617486701 0.000000000000 - 0.000000000000 0.000000000000 2.130817507006 + 4.924069831366 -1.009776807840 0.000000000000 + -1.009776807840 5.603620170384 0.000000000000 + 0.000000000000 0.000000000000 2.130818028332 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79174,7 +419469,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -79193,14 +420280,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79215,7 +420302,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79230,7 +420317,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79239,12 +420326,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -79256,18 +420343,18 @@ task dft optimize atom coordinates gradient x y z x y z 1 bqO -0.123961 2.881638 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539511 3.585060 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108777 1.074313 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108194 -2.630547 0.000000 0.000156 0.000118 0.000000 + 2 bqH 1.539510 3.585060 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108778 1.074313 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108195 -2.630548 0.000000 0.000156 0.000118 0.000000 5 H -0.777801 -3.267232 -1.443232 -0.000081 -0.000079 -0.001216 6 H -0.777801 -3.267232 1.443232 -0.000081 -0.000079 0.001216 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -79275,24 +420362,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123961 2.881638 0.000000 0.000005 -0.000011 -0.000000 - 2 H 1.539511 3.585060 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108777 1.074313 0.000000 -0.000005 0.000016 0.000000 - 4 O 0.108194 -2.630547 0.000000 0.000004 -0.000018 0.000000 + 1 O -0.123961 2.881638 0.000000 0.000005 -0.000011 0.000000 + 2 H 1.539510 3.585060 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108778 1.074313 0.000000 -0.000005 0.000016 0.000000 + 4 O 0.108195 -2.630548 0.000000 0.000004 -0.000018 0.000000 5 H -0.777801 -3.267232 -1.443232 -0.000001 0.000007 -0.000003 6 H -0.777801 -3.267232 1.443232 -0.000001 0.000007 0.000003 - - - BSSE error = 0.000115814691 - Supermolecular energy = -152.860112662070 - Corrected energy = -152.859996847379 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115814708 + Supermolecular energy = -152.860112662091 + Corrected energy = -152.859996847384 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -152.85999685 4.3D-09 0.00001 0.00000 0.00006 0.00010 2677.5 +@ 20 -152.85999685 4.2D-09 0.00001 0.00000 0.00006 0.00010 433.8 ok ok @@ -79301,7 +420388,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -79309,29 +420396,29 @@ task dft optimize 3 Stretch 3 4 1.96053 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.65314 -0.00000 - 7 Bend 2 1 3 105.58388 0.00000 - 8 Bend 3 4 5 110.60899 -0.00001 - 9 Bend 3 4 6 110.60899 -0.00001 - 10 Bend 5 4 6 105.82395 0.00000 - 11 Torsion 1 3 4 5 58.45727 -0.00000 - 12 Torsion 1 3 4 6 -58.45727 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.65309 -0.00000 + 7 Bend 2 1 3 105.58387 0.00000 + 8 Bend 3 4 5 110.60895 -0.00001 + 9 Bend 3 4 6 110.60895 -0.00001 + 10 Bend 5 4 6 105.82394 0.00000 + 11 Torsion 1 3 4 5 58.45725 -0.00000 + 12 Torsion 1 3 4 6 -58.45725 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79339,12 +420426,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79369,12 +420468,792 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79394,12 +421273,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -79418,14 +421297,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79438,7 +421317,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79453,7 +421332,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79469,90 +421348,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2677.5 - Time prior to 1st pass: 2677.5 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 434.0 + Time prior to 1st pass: 434.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147948 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126536 -1.89D+02 1.38D-06 4.81D-08 2679.7 - d= 0,ls=0.0,diis 2 -152.8601126587 -5.09D-09 5.82D-07 2.38D-09 2681.9 - d= 0,ls=0.0,diis 3 -152.8601126587 -2.06D-11 1.99D-07 2.73D-09 2684.0 + d= 0,ls=0.0,diis 1 -152.8601126537 -1.89D+02 1.38D-06 4.82D-08 434.3 + d= 0,ls=0.0,diis 2 -152.8601126587 -5.08D-09 5.83D-07 2.38D-09 434.7 + d= 0,ls=0.0,diis 3 -152.8601126588 -1.99D-11 1.99D-07 2.74D-09 435.1 - Total DFT energy = -152.860112658719 - One electron energy = -282.596130863469 - Coulomb energy = 111.745950347360 - Exchange-Corr. energy = -18.599709512608 - Nuclear repulsion energy = 36.589777369997 + Total DFT energy = -152.860112658760 + One electron energy = -282.596134334541 + Coulomb energy = 111.745952047858 + Exchange-Corr. energy = -18.599709525717 + Nuclear repulsion energy = 36.589779153640 - Numeric. integr. density = 19.999999998583 + Numeric. integr. density = 19.999999998582 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00443634 y = 0.05910152 z = 0.00000000 + x = -0.00443620 y = 0.05910108 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206422943463 -0.550625354415 0.000000000000 - -0.550625354415 8.250375718124 0.000000000000 - 0.000000000000 0.000000000000 283.059920339150 - - + 283.206368734517 -0.550592740578 0.000000000000 + -0.550592740578 8.250377638909 0.000000000000 + 0.000000000000 0.000000000000 283.059868794610 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06558685 1.52493681 0.00000000 - 2 H 1.0000 0.81470836 1.89711538 0.00000000 - 3 H 1.0000 0.05751347 0.56853321 0.00000000 - + 1 O 8.0000 -0.06558698 1.52493640 0.00000000 + 2 H 1.0000 0.81470805 1.89711545 0.00000000 + 3 H 1.0000 0.05751399 0.56853293 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -79561,26 +421439,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05720722 -1.39197728 0.00000000 - 2 H 1.0000 -0.41156897 -1.72899612 -0.76372593 - 3 H 1.0000 -0.41156897 -1.72899612 0.76372593 - + 1 O 8.0000 0.05720751 -1.39197744 0.00000000 + 2 H 1.0000 -0.41156915 -1.72899573 -0.76372589 + 3 H 1.0000 -0.41156915 -1.72899573 0.76372589 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -79589,12 +421467,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79602,6 +421480,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -79641,6 +421537,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -79656,7 +422326,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -79675,14 +422345,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79695,7 +422365,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79710,7 +422380,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79726,51 +422396,50 @@ task dft optimize - Time after variat. SCF: 2684.1 - Time prior to 1st pass: 2684.1 - Local filesystem for scratch_dir + Time after variat. SCF: 435.2 + Time prior to 1st pass: 435.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147927 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286484 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744548 -8.56D+01 6.00D-07 7.67D-09 2684.6 - d= 0,ls=0.0,diis 2 -76.4264744557 -8.46D-10 1.01D-07 1.09D-10 2685.1 + d= 0,ls=0.0,diis 1 -76.4264744555 -8.56D+01 6.00D-07 7.69D-09 435.4 + d= 0,ls=0.0,diis 2 -76.4264744563 -8.48D-10 1.01D-07 1.09D-10 435.5 - Total DFT energy = -76.426474455657 - One electron energy = -123.034225210580 - Coulomb energy = 46.734563764169 - Exchange-Corr. energy = -9.292508576147 - Nuclear repulsion energy = 9.165695566901 + Total DFT energy = -76.426474456328 + One electron energy = -123.034225489189 + Coulomb energy = 46.734563886821 + Exchange-Corr. energy = -9.292508592209 + Nuclear repulsion energy = 9.165695738249 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01783788 y = 2.81993428 z = 0.00000000 + x = -0.01783806 y = 2.81993358 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721825435284 -0.873465425064 0.000000000000 - -0.873465425064 2.640718968927 0.000000000000 - 0.000000000000 0.000000000000 6.362544404212 - + 3.721826012955 -0.873464451045 0.000000000000 + -0.873464451045 2.640718125630 0.000000000000 + 0.000000000000 0.000000000000 6.362544138584 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79820,6 +422489,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -79832,7 +423293,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -79851,14 +423312,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -79873,7 +423334,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -79888,7 +423349,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -79904,51 +423365,50 @@ task dft optimize - Time after variat. SCF: 2685.2 - Time prior to 1st pass: 2685.2 - Local filesystem for scratch_dir + Time after variat. SCF: 435.6 + Time prior to 1st pass: 435.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147927 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258500 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902704 -8.56D+01 7.62D-07 9.59D-09 2688.8 - d= 0,ls=0.0,diis 2 -76.4265902713 -9.68D-10 2.16D-07 4.27D-10 2692.3 + d= 0,ls=0.0,diis 1 -76.4265902711 -8.56D+01 7.63D-07 9.61D-09 436.0 + d= 0,ls=0.0,diis 2 -76.4265902720 -9.70D-10 2.16D-07 4.27D-10 436.5 - Total DFT energy = -76.426590271348 - One electron energy = -123.036078675885 - Coulomb energy = 46.736667225494 - Exchange-Corr. energy = -9.292874387858 - Nuclear repulsion energy = 9.165695566901 + Total DFT energy = -76.426590272037 + One electron energy = -123.036078990016 + Coulomb energy = 46.736667388496 + Exchange-Corr. energy = -9.292874408766 + Nuclear repulsion energy = 9.165695738249 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01783788 y = 2.81993428 z = 0.00000000 + x = -0.01783806 y = 2.81993358 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721825435284 -0.873465425064 0.000000000000 - -0.873465425064 2.640718968927 0.000000000000 - 0.000000000000 0.000000000000 6.362544404212 - + 3.721826012955 -0.873464451045 0.000000000000 + -0.873464451045 2.640718125630 0.000000000000 + 0.000000000000 0.000000000000 6.362544138584 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -79998,6 +423458,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -80010,7 +424262,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -80029,14 +424281,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80049,7 +424301,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80064,7 +424316,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80080,52 +424332,52 @@ task dft optimize - Time after variat. SCF: 2692.3 - Time prior to 1st pass: 2692.3 - Local filesystem for scratch_dir + Time after variat. SCF: 436.6 + Time prior to 1st pass: 436.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147907 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299918 -8.56D+01 1.83D-06 3.81D-08 2692.9 - d= 0,ls=0.0,diis 2 -76.4265299957 -3.93D-09 2.24D-07 6.40D-10 2693.4 - d= 0,ls=0.0,diis 3 -76.4265299958 -8.85D-11 1.08D-07 2.11D-11 2693.9 + d= 0,ls=0.0,diis 1 -76.4265299919 -8.56D+01 1.84D-06 3.82D-08 436.7 + d= 0,ls=0.0,diis 2 -76.4265299958 -3.93D-09 2.24D-07 6.40D-10 436.8 + d= 0,ls=0.0,diis 3 -76.4265299959 -8.79D-11 1.08D-07 2.11D-11 436.9 - Total DFT energy = -76.426529995795 - One electron energy = -123.077757492113 - Coulomb energy = 46.756276690066 - Exchange-Corr. energy = -9.295088265013 - Nuclear repulsion energy = 9.190039071265 + Total DFT energy = -76.426529995932 + One electron energy = -123.077757277364 + Coulomb energy = 46.756276572614 + Exchange-Corr. energy = -9.295088252288 + Nuclear repulsion energy = 9.190038961107 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00896521 y = -2.70173125 z = 0.00000000 + x = 0.00896565 y = -2.70173143 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924504554021 -1.009920301520 0.000000000000 - -1.009920301520 5.603187308607 0.000000000000 - 0.000000000000 0.000000000000 2.130813540191 - + 4.924501845327 -1.009919694780 0.000000000000 + -1.009919694780 5.603189770180 0.000000000000 + 0.000000000000 0.000000000000 2.130814036691 + NWChem DFT Module ----------------- - - + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80169,6 +424421,797 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80187,7 +425230,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -80206,14 +425249,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80228,7 +425271,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80243,7 +425286,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80259,116 +425302,115 @@ task dft optimize - Time after variat. SCF: 2693.9 - Time prior to 1st pass: 2693.9 - Local filesystem for scratch_dir + Time after variat. SCF: 437.1 + Time prior to 1st pass: 437.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147907 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409992 -8.56D+01 1.26D-06 3.89D-08 2697.5 - d= 0,ls=0.0,diis 2 -76.4266410034 -4.18D-09 5.34D-07 1.74D-09 2701.0 - d= 0,ls=0.0,diis 3 -76.4266410034 -3.22D-11 1.75D-07 1.90D-09 2704.5 + d= 0,ls=0.0,diis 1 -76.4266409994 -8.56D+01 1.26D-06 3.90D-08 437.5 + d= 0,ls=0.0,diis 2 -76.4266410036 -4.19D-09 5.34D-07 1.74D-09 437.9 + d= 0,ls=0.0,diis 3 -76.4266410036 -3.33D-11 1.75D-07 1.90D-09 438.3 - Total DFT energy = -76.426641003434 - One electron energy = -123.079390579154 - Coulomb energy = 46.758139903568 - Exchange-Corr. energy = -9.295429399113 - Nuclear repulsion energy = 9.190039071265 + Total DFT energy = -76.426641003631 + One electron energy = -123.079390411849 + Coulomb energy = 46.758139840173 + Exchange-Corr. energy = -9.295429393062 + Nuclear repulsion energy = 9.190038961107 Numeric. integr. density = 10.000000013903 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00896521 y = -2.70173125 z = 0.00000000 + x = 0.00896565 y = -2.70173143 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924504554021 -1.009920301520 0.000000000000 - -1.009920301520 5.603187308607 0.000000000000 - 0.000000000000 0.000000000000 2.130813540191 + 4.924501845327 -1.009919694780 0.000000000000 + -1.009919694780 5.603189770180 0.000000000000 + 0.000000000000 0.000000000000 2.130814036691 - BSSE error = 0.000115815691 - Supermolecular energy = -152.860112658719 - Corrected energy = -152.859996843028 + BSSE error = 0.000115815709 + Supermolecular energy = -152.860112658760 + Corrected energy = -152.859996843051 Line search: - step= 1.00 grad=-2.9D-09 hess= 7.3D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-2.9D-09 hess= 7.2D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 21 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06558685 1.52493681 0.00000000 - 2 H 1.0000 0.81470836 1.89711538 0.00000000 - 3 H 1.0000 0.05751347 0.56853321 0.00000000 - 4 O 8.0000 0.05720722 -1.39197728 0.00000000 - 5 H 1.0000 -0.41156897 -1.72899612 -0.76372593 - 6 H 1.0000 -0.41156897 -1.72899612 0.76372593 - + 1 O 8.0000 -0.06558698 1.52493640 0.00000000 + 2 H 1.0000 0.81470805 1.89711545 0.00000000 + 3 H 1.0000 0.05751399 0.56853293 0.00000000 + 4 O 8.0000 0.05720751 -1.39197744 0.00000000 + 5 H 1.0000 -0.41156915 -1.72899573 -0.76372589 + 6 H 1.0000 -0.41156915 -1.72899573 0.76372589 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897773700 + + Effective nuclear repulsion energy (a.u.) 36.5897791536 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0339265327 0.1347989914 0.0000000000 - + -0.0339243175 0.1347916034 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80376,6 +425418,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -80413,6 +425473,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -80431,12 +426265,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -80455,14 +426289,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80475,7 +426309,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80490,7 +426324,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80506,70 +426340,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2704.6 - Time prior to 1st pass: 2704.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 438.5 + Time prior to 1st pass: 438.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147907 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126589 -1.89D+02 6.98D-08 2.10D-11 2706.8 - d= 0,ls=0.0,diis 2 -152.8601126589 -4.45D-11 1.66D-08 2.78D-11 2708.9 + d= 0,ls=0.0,diis 1 -152.8601126590 -1.89D+02 6.98D-08 2.10D-11 438.9 + d= 0,ls=0.0,diis 2 -152.8601126590 -2.53D-11 1.66D-08 2.79D-11 439.3 - Total DFT energy = -152.860112658943 - One electron energy = -282.596076359409 - Coulomb energy = 111.745888754478 - Exchange-Corr. energy = -18.599702424010 - Nuclear repulsion energy = 36.589777369997 + Total DFT energy = -152.860112658983 + One electron energy = -282.596079816575 + Coulomb energy = 111.745890439446 + Exchange-Corr. energy = -18.599702435495 + Nuclear repulsion energy = 36.589779153640 - Numeric. integr. density = 19.999999998583 + Numeric. integr. density = 19.999999998582 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00443634 y = 0.05910152 z = 0.00000000 + x = -0.00443620 y = 0.05910108 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206422943463 -0.550625354415 0.000000000000 - -0.550625354415 8.250375718124 0.000000000000 - 0.000000000000 0.000000000000 283.059920339150 + 283.206368734517 -0.550592740578 0.000000000000 + -0.550592740578 8.250377638909 0.000000000000 + 0.000000000000 0.000000000000 283.059868794610 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80618,7 +426451,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -80637,14 +427262,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80657,7 +427282,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80672,7 +427297,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80681,12 +427306,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -80698,39 +427323,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123941 2.881713 0.000000 0.000026 -0.000017 0.000000 - 2 H 1.539576 3.585028 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108685 1.074372 0.000000 -0.000012 0.000107 0.000000 - 4 O 0.108106 -2.630456 0.000000 -0.000012 -0.000073 0.000000 - 5 H -0.777753 -3.267329 -1.443233 0.000001 -0.000016 0.000005 - 6 H -0.777753 -3.267329 1.443233 0.000001 -0.000016 -0.000005 - + 1 O -0.123941 2.881712 0.000000 0.000026 -0.000017 0.000000 + 2 H 1.539575 3.585028 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108686 1.074371 0.000000 -0.000012 0.000107 0.000000 + 4 O 0.108107 -2.630456 0.000000 -0.000012 -0.000073 0.000000 + 5 H -0.777753 -3.267328 -1.443233 0.000001 -0.000016 0.000005 + 6 H -0.777753 -3.267328 1.443233 0.000001 -0.000016 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06558685 1.52493681 0.00000000 - 2 H 1.0000 0.81470836 1.89711538 0.00000000 - 3 H 1.0000 0.05751347 0.56853321 0.00000000 - + 1 O 8.0000 -0.06558698 1.52493640 0.00000000 + 2 H 1.0000 0.81470805 1.89711545 0.00000000 + 3 H 1.0000 0.05751399 0.56853293 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -80739,26 +427364,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05720722 -1.39197728 0.00000000 - 2 H 1.0000 -0.41156897 -1.72899612 -0.76372593 - 3 H 1.0000 -0.41156897 -1.72899612 0.76372593 - + 1 O 8.0000 0.05720751 -1.39197744 0.00000000 + 2 H 1.0000 -0.41156915 -1.72899573 -0.76372589 + 3 H 1.0000 -0.41156915 -1.72899573 0.76372589 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -80767,12 +427392,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80822,6 +427447,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -80834,7 +428251,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -80853,14 +428270,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -80873,7 +428290,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -80888,7 +428305,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -80904,46 +428321,45 @@ task dft optimize - Time after variat. SCF: 2718.1 - Time prior to 1st pass: 2718.1 - Local filesystem for scratch_dir + Time after variat. SCF: 441.0 + Time prior to 1st pass: 441.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147907 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744557 -8.56D+01 3.18D-08 3.24D-12 2718.6 - d= 0,ls=0.0,diis 2 -76.4264744557 -9.24D-13 3.39D-09 6.90D-13 2719.1 + d= 0,ls=0.0,diis 1 -76.4264744563 -8.56D+01 3.19D-08 3.24D-12 441.1 + d= 0,ls=0.0,diis 2 -76.4264744563 -8.38D-13 3.39D-09 6.92D-13 441.2 - Total DFT energy = -76.426474455675 - One electron energy = -123.034225327222 - Coulomb energy = 46.734563904693 - Exchange-Corr. energy = -9.292508600047 - Nuclear repulsion energy = 9.165695566901 + Total DFT energy = -76.426474456346 + One electron energy = -123.034225600055 + Coulomb energy = 46.734564020771 + Exchange-Corr. energy = -9.292508615311 + Nuclear repulsion energy = 9.165695738249 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01783788 y = 2.81993428 z = 0.00000000 + x = -0.01783806 y = 2.81993358 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721825435284 -0.873465425064 0.000000000000 - -0.873465425064 2.640718968927 0.000000000000 - 0.000000000000 0.000000000000 6.362544404212 + 3.721826012955 -0.873464451045 0.000000000000 + -0.873464451045 2.640718125630 0.000000000000 + 0.000000000000 0.000000000000 6.362544138584 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -80992,7 +428408,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -81011,14 +429219,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81031,7 +429239,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81046,7 +429254,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81055,12 +429263,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -81071,22 +429279,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123941 2.881713 0.000000 0.000449 0.008034 0.000000 - 2 H 1.539576 3.585028 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.108685 1.074372 0.000000 0.000587 -0.008087 0.000000 - + 1 O -0.123941 2.881712 0.000000 0.000449 0.008034 -0.000000 + 2 H 1.539575 3.585028 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108686 1.074371 0.000000 0.000587 -0.008087 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81136,6 +429344,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -81148,7 +430148,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -81167,14 +430167,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81189,7 +430189,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81204,7 +430204,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81220,46 +430220,45 @@ task dft optimize - Time after variat. SCF: 2720.8 - Time prior to 1st pass: 2720.8 - Local filesystem for scratch_dir + Time after variat. SCF: 441.7 + Time prior to 1st pass: 441.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147907 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902713 -8.56D+01 1.82D-07 5.29D-10 2724.4 - d= 0,ls=0.0,diis 2 -76.4265902713 2.62D-11 1.10D-07 8.72D-10 2727.9 + d= 0,ls=0.0,diis 1 -76.4265902720 -8.56D+01 1.82D-07 5.29D-10 442.1 + d= 0,ls=0.0,diis 2 -76.4265902720 2.75D-11 1.10D-07 8.73D-10 442.6 - Total DFT energy = -76.426590271323 - One electron energy = -123.036104346086 - Coulomb energy = 46.736696563290 - Exchange-Corr. energy = -9.292878055428 - Nuclear repulsion energy = 9.165695566901 + Total DFT energy = -76.426590272011 + One electron energy = -123.036104683994 + Coulomb energy = 46.736696753450 + Exchange-Corr. energy = -9.292878079715 + Nuclear repulsion energy = 9.165695738249 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01783788 y = 2.81993428 z = 0.00000000 + x = -0.01783806 y = 2.81993358 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721825435284 -0.873465425064 0.000000000000 - -0.873465425064 2.640718968927 0.000000000000 - 0.000000000000 0.000000000000 6.362544404212 + 3.721826012955 -0.873464451045 0.000000000000 + -0.873464451045 2.640718125630 0.000000000000 + 0.000000000000 0.000000000000 6.362544138584 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81308,7 +430307,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -81327,14 +431118,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81349,7 +431140,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81364,7 +431155,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81373,12 +431164,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -81389,25 +431180,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123941 2.881713 0.000000 0.000472 0.008017 0.000000 - 2 H 1.539576 3.585028 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108685 1.074372 0.000000 0.000582 -0.008016 -0.000000 - 4 bqO 0.108106 -2.630456 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777753 -3.267329 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777753 -3.267329 1.443233 0.000000 -0.000004 -0.000001 - + 1 O -0.123941 2.881712 0.000000 0.000472 0.008017 -0.000000 + 2 H 1.539575 3.585028 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108686 1.074371 0.000000 0.000582 -0.008016 -0.000000 + 4 bqO 0.108107 -2.630456 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777753 -3.267328 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777753 -3.267328 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81457,6 +431248,2695 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 444.4 + Time prior to 1st pass: 444.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299959 -8.56D+01 3.62D-08 2.48D-12 444.5 + d= 0,ls=0.0,diis 2 -76.4265299959 -3.41D-13 1.13D-08 6.10D-13 444.6 + + + Total DFT energy = -76.426529995936 + One electron energy = -123.077757634930 + Coulomb energy = 46.756276979585 + Exchange-Corr. energy = -9.295088301699 + Nuclear repulsion energy = 9.190038961107 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.00896565 y = -2.70173143 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.924501845327 -1.009919694780 0.000000000000 + -1.009919694780 5.603189770180 0.000000000000 + 0.000000000000 0.000000000000 2.130814036691 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + 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" O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.108107 -2.630456 0.000000 0.000168 0.000121 0.000000 + 2 H -0.777753 -3.267328 -1.443233 -0.000084 -0.000060 -0.001223 + 3 H -0.777753 -3.267328 1.443233 -0.000084 -0.000060 0.001223 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -81469,321 +433949,7 @@ task dft optimize Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - Forcing the number of linearly dependent vectors to be 0 - - Loading old vectors from job with title : - - - - Time after variat. SCF: 2742.5 - Time prior to 1st pass: 2742.5 - Local filesystem for scratch_dir - - Grid_pts file = ./w2_mbk.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147907 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299958 -8.56D+01 3.62D-08 2.47D-12 2743.1 - d= 0,ls=0.0,diis 2 -76.4265299958 -1.14D-13 1.13D-08 6.10D-13 2743.6 - - - Total DFT energy = -76.426529995800 - One electron energy = -123.077757849879 - Coulomb energy = 46.756277097266 - Exchange-Corr. energy = -9.295088314452 - Nuclear repulsion energy = 9.190039071265 - - Numeric. integr. density = 10.000000012907 - - Total iterative time = 1.1s - - - - center of mass - -------------- - x = 0.00896521 y = -2.70173125 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 4.924504554021 -1.009920301520 0.000000000000 - -1.009920301520 5.603187308607 0.000000000000 - 0.000000000000 0.000000000000 2.130813540191 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 3 - No. of electrons : 10 - Alpha electrons : 5 - Beta electrons : 5 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 50 - This is a Direct SCF calculation. - AO basis - number of functions: 92 - number of shells: 32 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Using LibXC version 7.0.0 - Hartree-Fock (Exact) Exchange 0.420 - gga_c_bmk 1.000 - hyb_mgga_x_bmk 1.000 - - Grid Information - ---------------- - Grid used for XC integration: xfine - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - O 0.60 100 12.0 1454 - H 0.35 100 14.0 1202 - Grid pruning is: on - Number of quadrature shells: 300 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 50 iters 50 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-14 - - - - NWChem DFT Gradient Module - -------------------------- - - - - charge = 0.00 - wavefunction = closed shell - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.108106 -2.630456 0.000000 0.000168 0.000121 0.000000 - 2 H -0.777753 -3.267329 -1.443233 -0.000084 -0.000060 -0.001223 - 3 H -0.777753 -3.267329 1.443233 -0.000084 -0.000060 0.001223 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.63 | - ---------------------------------------- - | WALL | 0.00 | 0.63 | - ---------------------------------------- - - NWChem DFT Module - ----------------- - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 - - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - bqH aug-pc-2 9 23 4s3p2d - bqO aug-pc-2 14 46 5s4p3d2f - O aug-pc-2 14 46 5s4p3d2f - H aug-pc-2 9 23 4s3p2d - - - Caching 1-el integrals - General Information ------------------- SCF calculation type: DFT @@ -81802,14 +433968,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81824,7 +433990,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81839,7 +434005,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -81855,46 +434021,45 @@ task dft optimize - Time after variat. SCF: 2745.2 - Time prior to 1st pass: 2745.2 - Local filesystem for scratch_dir + Time after variat. SCF: 445.1 + Time prior to 1st pass: 445.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147907 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266410036 -8.56D+01 7.24D-08 1.71D-11 2748.8 - d= 0,ls=0.0,diis 2 -76.4266410036 -6.25D-13 1.70D-08 2.18D-11 2752.3 + d= 0,ls=0.0,diis 1 -76.4266410038 -8.56D+01 7.24D-08 1.72D-11 445.6 + d= 0,ls=0.0,diis 2 -76.4266410038 -3.13D-13 1.71D-08 2.18D-11 446.0 - Total DFT energy = -76.426641003592 - One electron energy = -123.079309812812 - Coulomb energy = 46.758047917577 - Exchange-Corr. energy = -9.295418179622 - Nuclear repulsion energy = 9.190039071265 + Total DFT energy = -76.426641003786 + One electron energy = -123.079309606334 + Coulomb energy = 46.758047809568 + Exchange-Corr. energy = -9.295418168127 + Nuclear repulsion energy = 9.190038961107 Numeric. integr. density = 10.000000013903 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00896521 y = -2.70173125 z = 0.00000000 + x = 0.00896565 y = -2.70173143 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924504554021 -1.009920301520 0.000000000000 - -1.009920301520 5.603187308607 0.000000000000 - 0.000000000000 0.000000000000 2.130813540191 + 4.924501845327 -1.009919694780 0.000000000000 + -1.009919694780 5.603189770180 0.000000000000 + 0.000000000000 0.000000000000 2.130814036691 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -81943,7 +434108,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -81962,14 +434919,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -81984,7 +434941,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -81999,7 +434956,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82008,12 +434965,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -82024,19 +434981,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123941 2.881713 0.000000 -0.000002 0.000011 0.000000 - 2 bqH 1.539576 3.585028 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108685 1.074372 0.000000 -0.000002 0.000021 0.000000 - 4 O 0.108106 -2.630456 0.000000 0.000156 0.000118 0.000000 - 5 H -0.777753 -3.267329 -1.443233 -0.000081 -0.000079 -0.001216 - 6 H -0.777753 -3.267329 1.443233 -0.000081 -0.000079 0.001216 - + 1 bqO -0.123941 2.881712 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539575 3.585028 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108686 1.074371 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.108107 -2.630456 0.000000 0.000156 0.000118 0.000000 + 5 H -0.777753 -3.267328 -1.443233 -0.000081 -0.000079 -0.001216 + 6 H -0.777753 -3.267328 1.443233 -0.000081 -0.000079 0.001216 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.57 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.57 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -82044,24 +435001,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123941 2.881713 0.000000 0.000005 -0.000011 -0.000000 - 2 H 1.539576 3.585028 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108685 1.074372 0.000000 -0.000005 0.000015 0.000000 - 4 O 0.108106 -2.630456 0.000000 0.000004 -0.000017 -0.000000 - 5 H -0.777753 -3.267329 -1.443233 -0.000001 0.000007 -0.000003 - 6 H -0.777753 -3.267329 1.443233 -0.000001 0.000007 0.000003 - - + 1 O -0.123941 2.881712 0.000000 0.000005 -0.000011 0.000000 + 2 H 1.539575 3.585028 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108686 1.074371 0.000000 -0.000005 0.000015 0.000000 + 4 O 0.108107 -2.630456 0.000000 0.000004 -0.000017 0.000000 + 5 H -0.777753 -3.267328 -1.443233 -0.000001 0.000007 -0.000003 + 6 H -0.777753 -3.267328 1.443233 -0.000001 0.000007 0.000003 - BSSE error = 0.000115815648 - Supermolecular energy = -152.860112658943 - Corrected energy = -152.859996843295 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115815665 + Supermolecular energy = -152.860112658983 + Corrected energy = -152.859996843319 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00010 2766.9 +@ 21 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00010 447.7 ok ok @@ -82070,7 +435027,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -82078,29 +435035,29 @@ task dft optimize 3 Stretch 3 4 1.96051 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.65674 -0.00000 + 6 Bend 1 3 4 172.65669 -0.00000 7 Bend 2 1 3 105.58376 0.00000 - 8 Bend 3 4 5 110.61533 -0.00001 - 9 Bend 3 4 6 110.61533 -0.00001 - 10 Bend 5 4 6 105.82402 0.00000 - 11 Torsion 1 3 4 5 58.46120 -0.00000 - 12 Torsion 1 3 4 6 -58.46120 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 8 Bend 3 4 5 110.61530 -0.00001 + 9 Bend 3 4 6 110.61530 -0.00001 + 10 Bend 5 4 6 105.82401 0.00000 + 11 Torsion 1 3 4 5 58.46118 -0.00000 + 12 Torsion 1 3 4 6 -58.46118 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82108,6 +435065,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -82146,6 +435121,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -82163,12 +435912,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82187,14 +435936,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82207,7 +435956,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82222,7 +435971,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82238,90 +435987,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2767.0 - Time prior to 1st pass: 2767.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 447.9 + Time prior to 1st pass: 447.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147907 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126509 -1.89D+02 1.32D-06 4.38D-08 2769.2 - d= 0,ls=0.0,diis 2 -152.8601126555 -4.64D-09 5.52D-07 2.15D-09 2771.3 - d= 0,ls=0.0,diis 3 -152.8601126555 -1.85D-11 1.89D-07 2.47D-09 2773.5 + d= 0,ls=0.0,diis 1 -152.8601126509 -1.89D+02 1.32D-06 4.39D-08 448.3 + d= 0,ls=0.0,diis 2 -152.8601126555 -4.65D-09 5.53D-07 2.15D-09 448.6 + d= 0,ls=0.0,diis 3 -152.8601126555 -1.85D-11 1.89D-07 2.47D-09 449.0 - Total DFT energy = -152.860112655517 - One electron energy = -282.596143320906 - Coulomb energy = 111.745962402779 - Exchange-Corr. energy = -18.599709335613 - Nuclear repulsion energy = 36.589777598223 + Total DFT energy = -152.860112655522 + One electron energy = -282.596146613704 + Coulomb energy = 111.745964015909 + Exchange-Corr. energy = -18.599709347906 + Nuclear repulsion energy = 36.589779290180 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00446354 y = 0.05916745 z = 0.00000000 + x = -0.00446342 y = 0.05916705 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206585607116 -0.555038430625 0.000000000000 - -0.555038430625 8.250030863754 0.000000000000 - 0.000000000000 0.000000000000 283.059738110062 - - + 283.206534217453 -0.555007966289 0.000000000000 + -0.555007966289 8.250032656043 0.000000000000 + 0.000000000000 0.000000000000 283.059689225743 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06557690 1.52497481 0.00000000 - 2 H 1.0000 0.81474130 1.89709905 0.00000000 - 3 H 1.0000 0.05746643 0.56856328 0.00000000 - + 1 O 8.0000 -0.06557702 1.52497444 0.00000000 + 2 H 1.0000 0.81474102 1.89709909 0.00000000 + 3 H 1.0000 0.05746689 0.56856302 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -82330,26 +436078,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05716267 -1.39193142 0.00000000 - 2 H 1.0000 -0.41154462 -1.72904492 -0.76372593 - 3 H 1.0000 -0.41154462 -1.72904492 0.76372593 - + 1 O 8.0000 0.05716294 -1.39193156 0.00000000 + 2 H 1.0000 -0.41154478 -1.72904456 -0.76372590 + 3 H 1.0000 -0.41154478 -1.72904456 0.76372590 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -82358,12 +436106,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82413,6 +436161,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -82425,7 +436965,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82444,14 +436984,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82464,7 +437004,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82479,7 +437019,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82495,51 +437035,50 @@ task dft optimize - Time after variat. SCF: 2773.5 - Time prior to 1st pass: 2773.5 - Local filesystem for scratch_dir + Time after variat. SCF: 449.1 + Time prior to 1st pass: 449.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147887 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744474 -8.56D+01 5.79D-07 7.16D-09 2774.0 - d= 0,ls=0.0,diis 2 -76.4264744482 -7.90D-10 9.77D-08 1.01D-10 2774.5 + d= 0,ls=0.0,diis 1 -76.4264744480 -8.56D+01 5.80D-07 7.17D-09 449.3 + d= 0,ls=0.0,diis 2 -76.4264744488 -7.91D-10 9.78D-08 1.02D-10 449.4 - Total DFT energy = -76.426474448196 - One electron energy = -123.034220170889 - Coulomb energy = 46.734561066335 - Exchange-Corr. energy = -9.292508270582 - Nuclear repulsion energy = 9.165692926940 + Total DFT energy = -76.426474448829 + One electron energy = -123.034220426038 + Coulomb energy = 46.734561174096 + Exchange-Corr. energy = -9.292508284799 + Nuclear repulsion energy = 9.165693087913 - Numeric. integr. density = 10.000000012055 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01782267 y = 2.81999951 z = 0.00000000 + x = -0.01782284 y = 2.81999887 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721719877526 -0.873525313015 0.000000000000 - -0.873525313015 2.640827880641 0.000000000000 - 0.000000000000 0.000000000000 6.362547758167 - + 3.721720372722 -0.873524414910 0.000000000000 + -0.873524414910 2.640827135259 0.000000000000 + 0.000000000000 0.000000000000 6.362547507980 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82589,6 +437128,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -82601,7 +437932,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82620,14 +437951,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82642,7 +437973,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82657,7 +437988,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82673,51 +438004,50 @@ task dft optimize - Time after variat. SCF: 2774.6 - Time prior to 1st pass: 2774.6 - Local filesystem for scratch_dir + Time after variat. SCF: 449.6 + Time prior to 1st pass: 449.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147887 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902639 -8.56D+01 7.32D-07 8.95D-09 2778.2 - d= 0,ls=0.0,diis 2 -76.4265902648 -9.03D-10 2.11D-07 4.09D-10 2781.7 + d= 0,ls=0.0,diis 1 -76.4265902645 -8.56D+01 7.33D-07 8.97D-09 450.0 + d= 0,ls=0.0,diis 2 -76.4265902654 -9.05D-10 2.11D-07 4.10D-10 450.4 - Total DFT energy = -76.426590264774 - One electron energy = -123.036073208384 - Coulomb energy = 46.736664043644 - Exchange-Corr. energy = -9.292874026974 - Nuclear repulsion energy = 9.165692926940 + Total DFT energy = -76.426590265424 + One electron energy = -123.036073503120 + Coulomb energy = 46.736664196389 + Exchange-Corr. energy = -9.292874046606 + Nuclear repulsion energy = 9.165693087913 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01782267 y = 2.81999951 z = 0.00000000 + x = -0.01782284 y = 2.81999887 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721719877526 -0.873525313015 0.000000000000 - -0.873525313015 2.640827880641 0.000000000000 - 0.000000000000 0.000000000000 6.362547758167 - + 3.721720372722 -0.873524414910 0.000000000000 + -0.873524414910 2.640827135259 0.000000000000 + 0.000000000000 0.000000000000 6.362547507980 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82767,6 +438097,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -82779,7 +438901,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82798,14 +438920,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82818,7 +438940,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -82833,7 +438955,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -82849,52 +438971,51 @@ task dft optimize - Time after variat. SCF: 2781.8 - Time prior to 1st pass: 2781.8 - Local filesystem for scratch_dir + Time after variat. SCF: 450.5 + Time prior to 1st pass: 450.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147877 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299924 -8.56D+01 1.75D-06 3.45D-08 2782.3 - d= 0,ls=0.0,diis 2 -76.4265299960 -3.56D-09 2.13D-07 5.79D-10 2782.8 - d= 0,ls=0.0,diis 3 -76.4265299961 -8.00D-11 1.02D-07 2.11D-11 2783.4 + d= 0,ls=0.0,diis 1 -76.4265299925 -8.56D+01 1.75D-06 3.46D-08 450.6 + d= 0,ls=0.0,diis 2 -76.4265299961 -3.56D-09 2.13D-07 5.80D-10 450.7 + d= 0,ls=0.0,diis 3 -76.4265299962 -8.01D-11 1.02D-07 2.11D-11 450.9 - Total DFT energy = -76.426529996073 - One electron energy = -123.077759972350 - Coulomb energy = 46.756275212555 - Exchange-Corr. energy = -9.295088071128 - Nuclear repulsion energy = 9.190042834850 + Total DFT energy = -76.426529996172 + One electron energy = -123.077759767033 + Coulomb energy = 46.756275099377 + Exchange-Corr. energy = -9.295088058864 + Nuclear repulsion energy = 9.190042730348 - Numeric. integr. density = 10.000000012915 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00889559 y = -2.70166461 z = 0.00000000 + x = 0.00889601 y = -2.70166476 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924912471316 -1.010055466925 0.000000000000 - -1.010055466925 5.602774424421 0.000000000000 - 0.000000000000 0.000000000000 2.130808534929 - + 4.924909977185 -1.010054920309 0.000000000000 + -1.010054920309 5.602776680093 0.000000000000 + 0.000000000000 0.000000000000 2.130809009525 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -82944,6 +439065,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -82956,7 +439869,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -82975,14 +439888,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -82997,7 +439910,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83012,7 +439925,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83028,116 +439941,115 @@ task dft optimize - Time after variat. SCF: 2783.4 - Time prior to 1st pass: 2783.4 - Local filesystem for scratch_dir + Time after variat. SCF: 451.0 + Time prior to 1st pass: 451.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147877 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409930 -8.56D+01 1.20D-06 3.53D-08 2787.0 - d= 0,ls=0.0,diis 2 -76.4266409968 -3.79D-09 5.05D-07 1.56D-09 2790.5 - d= 0,ls=0.0,diis 3 -76.4266409968 -2.93D-11 1.65D-07 1.69D-09 2794.0 + d= 0,ls=0.0,diis 1 -76.4266409931 -8.56D+01 1.20D-06 3.53D-08 451.4 + d= 0,ls=0.0,diis 2 -76.4266409969 -3.80D-09 5.05D-07 1.56D-09 451.8 + d= 0,ls=0.0,diis 3 -76.4266409970 -3.10D-11 1.65D-07 1.69D-09 452.3 - Total DFT energy = -76.426640996792 - One electron energy = -123.079392078291 - Coulomb energy = 46.758137304106 - Exchange-Corr. energy = -9.295429057457 - Nuclear repulsion energy = 9.190042834850 + Total DFT energy = -76.426640996955 + One electron energy = -123.079391918042 + Coulomb energy = 46.758137242272 + Exchange-Corr. energy = -9.295429051533 + Nuclear repulsion energy = 9.190042730348 - Numeric. integr. density = 10.000000013891 + Numeric. integr. density = 10.000000013908 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00889559 y = -2.70166461 z = 0.00000000 + x = 0.00889601 y = -2.70166476 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924912471316 -1.010055466925 0.000000000000 - -1.010055466925 5.602774424421 0.000000000000 - 0.000000000000 0.000000000000 2.130808534929 + 4.924909977185 -1.010054920309 0.000000000000 + -1.010054920309 5.602776680093 0.000000000000 + 0.000000000000 0.000000000000 2.130809009525 - BSSE error = 0.000115816578 - Supermolecular energy = -152.860112655517 - Corrected energy = -152.859996838938 + BSSE error = 0.000115816596 + Supermolecular energy = -152.860112655522 + Corrected energy = -152.859996838926 Line search: step= 1.00 grad=-2.6D-09 hess= 7.0D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 22 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06557690 1.52497481 0.00000000 - 2 H 1.0000 0.81474130 1.89709905 0.00000000 - 3 H 1.0000 0.05746643 0.56856328 0.00000000 - 4 O 8.0000 0.05716267 -1.39193142 0.00000000 - 5 H 1.0000 -0.41154462 -1.72904492 -0.76372593 - 6 H 1.0000 -0.41154462 -1.72904492 0.76372593 - + 1 O 8.0000 -0.06557702 1.52497444 0.00000000 + 2 H 1.0000 0.81474102 1.89709909 0.00000000 + 3 H 1.0000 0.05746689 0.56856302 0.00000000 + 4 O 8.0000 0.05716294 -1.39193156 0.00000000 + 5 H 1.0000 -0.41154478 -1.72904456 -0.76372590 + 6 H 1.0000 -0.41154478 -1.72904456 0.76372590 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897775982 + + Effective nuclear repulsion energy (a.u.) 36.5897792902 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0343841829 0.1359083208 0.0000000000 - + -0.0343821247 0.1359016093 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83145,12 +440057,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83175,6 +440099,12 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -83183,6 +440113,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -83200,12 +440904,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -83224,14 +440928,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83244,7 +440948,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83259,7 +440963,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83275,70 +440979,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2794.1 - Time prior to 1st pass: 2794.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 452.5 + Time prior to 1st pass: 452.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147877 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126557 -1.89D+02 6.67D-08 1.92D-11 2796.3 - d= 0,ls=0.0,diis 2 -152.8601126557 -3.59D-11 1.59D-08 2.55D-11 2798.4 + d= 0,ls=0.0,diis 1 -152.8601126557 -1.89D+02 6.67D-08 1.92D-11 452.9 + d= 0,ls=0.0,diis 2 -152.8601126557 -1.67D-11 1.59D-08 2.55D-11 453.2 - Total DFT energy = -152.860112655718 - One electron energy = -282.596092999476 - Coulomb energy = 111.745905550825 - Exchange-Corr. energy = -18.599702805290 - Nuclear repulsion energy = 36.589777598223 + Total DFT energy = -152.860112655724 + One electron energy = -282.596096279733 + Coulomb energy = 111.745907149953 + Exchange-Corr. energy = -18.599702816124 + Nuclear repulsion energy = 36.589779290180 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00446354 y = 0.05916745 z = 0.00000000 + x = -0.00446342 y = 0.05916705 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206585607116 -0.555038430625 0.000000000000 - -0.555038430625 8.250030863754 0.000000000000 - 0.000000000000 0.000000000000 283.059738110062 + 283.206534217453 -0.555007966289 0.000000000000 + -0.555007966289 8.250032656043 0.000000000000 + 0.000000000000 0.000000000000 283.059689225743 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83387,7 +441090,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -83406,14 +441901,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83426,7 +441921,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83441,7 +441936,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83450,12 +441945,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -83467,39 +441962,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123922 2.881785 0.000000 0.000026 -0.000016 0.000000 - 2 H 1.539638 3.584997 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108596 1.074429 0.000000 -0.000011 0.000106 0.000000 + 1 O -0.123923 2.881784 0.000000 0.000026 -0.000016 0.000000 + 2 H 1.539637 3.584997 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108597 1.074428 0.000000 -0.000011 0.000106 0.000000 4 O 0.108022 -2.630369 0.000000 -0.000013 -0.000073 0.000000 - 5 H -0.777707 -3.267421 -1.443233 0.000001 -0.000017 0.000005 - 6 H -0.777707 -3.267421 1.443233 0.000001 -0.000017 -0.000005 - + 5 H -0.777707 -3.267420 -1.443233 0.000001 -0.000017 0.000005 + 6 H -0.777707 -3.267420 1.443233 0.000001 -0.000017 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06557690 1.52497481 0.00000000 - 2 H 1.0000 0.81474130 1.89709905 0.00000000 - 3 H 1.0000 0.05746643 0.56856328 0.00000000 - + 1 O 8.0000 -0.06557702 1.52497444 0.00000000 + 2 H 1.0000 0.81474102 1.89709909 0.00000000 + 3 H 1.0000 0.05746689 0.56856302 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -83508,26 +442003,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05716267 -1.39193142 0.00000000 - 2 H 1.0000 -0.41154462 -1.72904492 -0.76372593 - 3 H 1.0000 -0.41154462 -1.72904492 0.76372593 - + 1 O 8.0000 0.05716294 -1.39193156 0.00000000 + 2 H 1.0000 -0.41154478 -1.72904456 -0.76372590 + 3 H 1.0000 -0.41154478 -1.72904456 0.76372590 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -83536,12 +442031,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83591,6 +442086,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -83603,7 +442890,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -83622,14 +442909,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83642,7 +442929,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83657,7 +442944,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83673,46 +442960,51 @@ task dft optimize - Time after variat. SCF: 2807.6 - Time prior to 1st pass: 2807.6 - Local filesystem for scratch_dir + Time after variat. SCF: 454.9 + Time prior to 1st pass: 454.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147877 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744482 -8.56D+01 3.08D-08 3.03D-12 2808.1 - d= 0,ls=0.0,diis 2 -76.4264744482 -3.55D-13 3.29D-09 6.52D-13 2808.6 + d= 0,ls=0.0,diis 1 -76.4264744488 -8.56D+01 3.08D-08 3.04D-12 455.1 + d= 0,ls=0.0,diis 2 -76.4264744488 -2.42D-13 3.31D-09 6.56D-13 455.2 - Total DFT energy = -76.426474448213 - One electron energy = -123.034220173064 - Coulomb energy = 46.734561075923 - Exchange-Corr. energy = -9.292508278012 - Nuclear repulsion energy = 9.165692926940 + Total DFT energy = -76.426474448846 + One electron energy = -123.034220417134 + Coulomb energy = 46.734561171072 + Exchange-Corr. energy = -9.292508290696 + Nuclear repulsion energy = 9.165693087913 - Numeric. integr. density = 10.000000012054 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01782267 y = 2.81999951 z = 0.00000000 + x = -0.01782284 y = 2.81999887 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721719877526 -0.873525313015 0.000000000000 - -0.873525313015 2.640827880641 0.000000000000 - 0.000000000000 0.000000000000 6.362547758167 + 3.721720372722 -0.873524414910 0.000000000000 + -0.873524414910 2.640827135259 0.000000000000 + 0.000000000000 0.000000000000 6.362547507980 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83761,7 +443053,793 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -83780,14 +443858,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83800,7 +443878,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83815,7 +443893,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83824,12 +443902,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -83840,22 +443918,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123922 2.881785 0.000000 0.000449 0.008035 -0.000000 - 2 H 1.539638 3.584997 0.000000 -0.001036 0.000053 -0.000000 - 3 H 0.108596 1.074429 0.000000 0.000587 -0.008088 0.000000 - + 1 O -0.123923 2.881784 0.000000 0.000449 0.008035 -0.000000 + 2 H 1.539637 3.584997 0.000000 -0.001036 0.000053 -0.000000 + 3 H 0.108597 1.074428 0.000000 0.000587 -0.008088 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -83905,6 +443983,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -83917,7 +444787,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -83936,14 +444806,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -83958,7 +444828,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -83973,7 +444843,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -83989,46 +444859,45 @@ task dft optimize - Time after variat. SCF: 2810.2 - Time prior to 1st pass: 2810.2 - Local filesystem for scratch_dir + Time after variat. SCF: 455.7 + Time prior to 1st pass: 455.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147877 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902648 -8.56D+01 1.79D-07 5.08D-10 2813.9 - d= 0,ls=0.0,diis 2 -76.4265902647 2.52D-11 1.08D-07 8.38D-10 2817.4 + d= 0,ls=0.0,diis 1 -76.4265902654 -8.56D+01 1.79D-07 5.09D-10 456.1 + d= 0,ls=0.0,diis 2 -76.4265902654 2.59D-11 1.08D-07 8.40D-10 456.5 - Total DFT energy = -76.426590264750 - One electron energy = -123.036098242664 - Coulomb energy = 46.736692653246 - Exchange-Corr. energy = -9.292877602272 - Nuclear repulsion energy = 9.165692926940 + Total DFT energy = -76.426590265400 + One electron energy = -123.036098559416 + Coulomb energy = 46.736692831136 + Exchange-Corr. energy = -9.292877625033 + Nuclear repulsion energy = 9.165693087913 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01782267 y = 2.81999951 z = 0.00000000 + x = -0.01782284 y = 2.81999887 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721719877526 -0.873525313015 0.000000000000 - -0.873525313015 2.640827880641 0.000000000000 - 0.000000000000 0.000000000000 6.362547758167 + 3.721720372722 -0.873524414910 0.000000000000 + -0.873524414910 2.640827135259 0.000000000000 + 0.000000000000 0.000000000000 6.362547507980 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84077,7 +444946,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -84096,14 +445757,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84118,7 +445779,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84133,7 +445794,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84142,12 +445803,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -84158,25 +445819,44 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123922 2.881785 0.000000 0.000473 0.008018 0.000000 - 2 H 1.539638 3.584997 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108596 1.074429 0.000000 0.000582 -0.008017 -0.000000 - 4 bqO 0.108022 -2.630369 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777707 -3.267421 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777707 -3.267421 1.443233 0.000000 -0.000004 -0.000001 - + 1 O -0.123923 2.881784 0.000000 0.000473 0.008018 -0.000000 + 2 H 1.539637 3.584997 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108597 1.074428 0.000000 0.000582 -0.008017 -0.000000 + 4 bqO 0.108022 -2.630369 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777707 -3.267420 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777707 -3.267420 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84226,6 +445906,779 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -84238,7 +446691,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -84257,14 +446710,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84277,7 +446730,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84292,7 +446745,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84308,46 +446761,45 @@ task dft optimize - Time after variat. SCF: 2831.9 - Time prior to 1st pass: 2831.9 - Local filesystem for scratch_dir + Time after variat. SCF: 458.4 + Time prior to 1st pass: 458.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147877 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299961 -8.56D+01 3.72D-08 4.24D-12 2832.5 - d= 0,ls=0.0,diis 2 -76.4265299961 -4.41D-13 1.14D-08 3.93D-12 2833.0 + d= 0,ls=0.0,diis 1 -76.4265299962 -8.56D+01 3.72D-08 4.25D-12 458.5 + d= 0,ls=0.0,diis 2 -76.4265299962 -3.27D-13 1.15D-08 3.94D-12 458.6 - Total DFT energy = -76.426529996074 - One electron energy = -123.077759068876 - Coulomb energy = 46.756274183961 - Exchange-Corr. energy = -9.295087946009 - Nuclear repulsion energy = 9.190042834850 + Total DFT energy = -76.426529996176 + One electron energy = -123.077758862894 + Coulomb energy = 46.756274070023 + Exchange-Corr. energy = -9.295087933653 + Nuclear repulsion energy = 9.190042730348 - Numeric. integr. density = 10.000000012906 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00889559 y = -2.70166461 z = 0.00000000 + x = 0.00889601 y = -2.70166476 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924912471316 -1.010055466925 0.000000000000 - -1.010055466925 5.602774424421 0.000000000000 - 0.000000000000 0.000000000000 2.130808534929 + 4.924909977185 -1.010054920309 0.000000000000 + -1.010054920309 5.602776680093 0.000000000000 + 0.000000000000 0.000000000000 2.130809009525 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84396,7 +446848,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -84415,14 +447659,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84435,7 +447679,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84450,7 +447694,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84459,12 +447703,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -84476,21 +447720,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.108022 -2.630369 0.000000 0.000167 0.000120 0.000000 - 2 H -0.777707 -3.267421 -1.443233 -0.000084 -0.000060 -0.001222 - 3 H -0.777707 -3.267421 1.443233 -0.000084 -0.000060 0.001222 - + 2 H -0.777707 -3.267420 -1.443233 -0.000084 -0.000060 -0.001222 + 3 H -0.777707 -3.267420 1.443233 -0.000084 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84540,6 +447784,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -84552,7 +448588,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -84571,14 +448607,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84593,7 +448629,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84608,7 +448644,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84624,46 +448660,45 @@ task dft optimize - Time after variat. SCF: 2834.6 - Time prior to 1st pass: 2834.6 - Local filesystem for scratch_dir + Time after variat. SCF: 459.2 + Time prior to 1st pass: 459.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147877 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409969 -8.56D+01 6.92D-08 1.57D-11 2838.2 - d= 0,ls=0.0,diis 2 -76.4266409969 -1.36D-12 1.64D-08 2.01D-11 2841.7 + d= 0,ls=0.0,diis 1 -76.4266409971 -8.56D+01 6.92D-08 1.58D-11 459.6 + d= 0,ls=0.0,diis 2 -76.4266409971 -7.11D-14 1.64D-08 2.02D-11 460.0 - Total DFT energy = -76.426640996932 - One electron energy = -123.079316039833 - Coulomb energy = 46.758050702761 - Exchange-Corr. energy = -9.295418494710 - Nuclear repulsion energy = 9.190042834850 + Total DFT energy = -76.426640997093 + One electron energy = -123.079315843568 + Coulomb energy = 46.758050599907 + Exchange-Corr. energy = -9.295418483780 + Nuclear repulsion energy = 9.190042730348 - Numeric. integr. density = 10.000000013892 + Numeric. integr. density = 10.000000013908 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00889559 y = -2.70166461 z = 0.00000000 + x = 0.00889601 y = -2.70166476 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.924912471316 -1.010055466925 0.000000000000 - -1.010055466925 5.602774424421 0.000000000000 - 0.000000000000 0.000000000000 2.130808534929 + 4.924909977185 -1.010054920309 0.000000000000 + -1.010054920309 5.602776680093 0.000000000000 + 0.000000000000 0.000000000000 2.130809009525 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84712,7 +448747,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -84731,14 +449558,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84753,7 +449580,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84768,7 +449595,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -84777,12 +449604,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -84793,19 +449620,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123922 2.881785 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539638 3.584997 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108596 1.074429 0.000000 -0.000002 0.000021 -0.000000 + 1 bqO -0.123923 2.881784 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539637 3.584997 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108597 1.074428 0.000000 -0.000002 0.000021 -0.000000 4 O 0.108022 -2.630369 0.000000 0.000156 0.000118 0.000000 - 5 H -0.777707 -3.267421 -1.443233 -0.000081 -0.000079 -0.001215 - 6 H -0.777707 -3.267421 1.443233 -0.000081 -0.000079 0.001215 - + 5 H -0.777707 -3.267420 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777707 -3.267420 1.443233 -0.000081 -0.000079 0.001215 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -84813,24 +449640,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123922 2.881785 0.000000 0.000005 -0.000010 -0.000000 - 2 H 1.539638 3.584997 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108596 1.074429 0.000000 -0.000005 0.000014 0.000000 - 4 O 0.108022 -2.630369 0.000000 0.000003 -0.000016 -0.000000 - 5 H -0.777707 -3.267421 -1.443233 -0.000001 0.000006 -0.000003 - 6 H -0.777707 -3.267421 1.443233 -0.000001 0.000006 0.000003 - - + 1 O -0.123923 2.881784 0.000000 0.000004 -0.000010 0.000000 + 2 H 1.539637 3.584997 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108597 1.074428 0.000000 -0.000005 0.000014 0.000000 + 4 O 0.108022 -2.630369 0.000000 0.000003 -0.000016 0.000000 + 5 H -0.777707 -3.267420 -1.443233 -0.000001 0.000006 -0.000003 + 6 H -0.777707 -3.267420 1.443233 -0.000001 0.000006 0.000003 - BSSE error = 0.000115816537 - Supermolecular energy = -152.860112655718 - Corrected energy = -152.859996839181 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115816554 + Supermolecular energy = -152.860112655724 + Corrected energy = -152.859996839169 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00009 2856.3 +@ 22 -152.85999684 4.1D-09 0.00001 0.00000 0.00006 0.00009 461.7 ok ok @@ -84839,7 +449666,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -84847,29 +449674,29 @@ task dft optimize 3 Stretch 3 4 1.96049 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.66023 -0.00000 - 7 Bend 2 1 3 105.58365 0.00000 - 8 Bend 3 4 5 110.62135 -0.00000 - 9 Bend 3 4 6 110.62135 -0.00000 - 10 Bend 5 4 6 105.82408 0.00000 - 11 Torsion 1 3 4 5 58.46493 -0.00000 - 12 Torsion 1 3 4 6 -58.46493 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.66019 -0.00000 + 7 Bend 2 1 3 105.58364 0.00000 + 8 Bend 3 4 5 110.62132 -0.00000 + 9 Bend 3 4 6 110.62132 -0.00000 + 10 Bend 5 4 6 105.82407 0.00000 + 11 Torsion 1 3 4 5 58.46491 -0.00000 + 12 Torsion 1 3 4 6 -58.46491 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -84919,6 +449746,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -84932,12 +450551,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -84956,14 +450575,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -84976,7 +450595,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -84991,7 +450610,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85007,90 +450626,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2856.4 - Time prior to 1st pass: 2856.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 461.9 + Time prior to 1st pass: 461.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147877 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126484 -1.89D+02 1.24D-06 3.90D-08 2858.6 - d= 0,ls=0.0,diis 2 -152.8601126525 -4.11D-09 5.23D-07 1.92D-09 2860.7 - d= 0,ls=0.0,diis 3 -152.8601126525 -1.89D-11 1.79D-07 2.21D-09 2862.9 + d= 0,ls=0.0,diis 1 -152.8601126483 -1.89D+02 1.24D-06 3.90D-08 462.3 + d= 0,ls=0.0,diis 2 -152.8601126524 -4.12D-09 5.23D-07 1.92D-09 462.7 + d= 0,ls=0.0,diis 3 -152.8601126525 -1.69D-11 1.79D-07 2.21D-09 463.0 - Total DFT energy = -152.860112652485 - One electron energy = -282.596158657148 - Coulomb energy = 111.745976985882 - Exchange-Corr. energy = -18.599709141244 - Nuclear repulsion energy = 36.589778160025 + Total DFT energy = -152.860112652453 + One electron energy = -282.596161775254 + Coulomb energy = 111.745978514672 + Exchange-Corr. energy = -18.599709152782 + Nuclear repulsion energy = 36.589779760912 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00448911 y = 0.05922968 z = 0.00000000 + x = -0.00448900 y = 0.05922932 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206633635813 -0.559179003767 0.000000000000 - -0.559179003767 8.249709995713 0.000000000000 - 0.000000000000 0.000000000000 283.059460283457 - - + 283.206584985148 -0.559150599838 0.000000000000 + -0.559150599838 8.249711666446 0.000000000000 + 0.000000000000 0.000000000000 283.059413982356 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06556759 1.52501040 0.00000000 - 2 H 1.0000 0.81477239 1.89708333 0.00000000 - 3 H 1.0000 0.05742189 0.56859128 0.00000000 - + 1 O 8.0000 -0.06556770 1.52501005 0.00000000 + 2 H 1.0000 0.81477213 1.89708336 0.00000000 + 3 H 1.0000 0.05742231 0.56859104 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -85099,26 +450717,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05712084 -1.39188786 0.00000000 - 2 H 1.0000 -0.41152163 -1.72909063 -0.76372616 - 3 H 1.0000 -0.41152163 -1.72909063 0.76372616 - + 1 O 8.0000 0.05712109 -1.39188798 0.00000000 + 2 H 1.0000 -0.41152178 -1.72909030 -0.76372613 + 3 H 1.0000 -0.41152178 -1.72909030 0.76372613 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -85127,12 +450745,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85182,6 +450800,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -85194,7 +451604,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85213,14 +451623,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85233,7 +451643,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85248,7 +451658,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85264,51 +451674,50 @@ task dft optimize - Time after variat. SCF: 2862.9 - Time prior to 1st pass: 2862.9 - Local filesystem for scratch_dir + Time after variat. SCF: 463.2 + Time prior to 1st pass: 463.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147856 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744393 -8.56D+01 5.47D-07 6.39D-09 2863.5 - d= 0,ls=0.0,diis 2 -76.4264744400 -7.05D-10 9.23D-08 9.05D-11 2864.0 + d= 0,ls=0.0,diis 1 -76.4264744399 -8.56D+01 5.48D-07 6.40D-09 463.3 + d= 0,ls=0.0,diis 2 -76.4264744406 -7.06D-10 9.24D-08 9.07D-11 463.4 - Total DFT energy = -76.426474440009 - One electron energy = -123.034213859077 - Coulomb energy = 46.734557590063 - Exchange-Corr. energy = -9.292507868985 - Nuclear repulsion energy = 9.165689697989 + Total DFT energy = -76.426474440609 + One electron energy = -123.034214085245 + Coulomb energy = 46.734557678153 + Exchange-Corr. energy = -9.292507880762 + Nuclear repulsion energy = 9.165689847245 - Numeric. integr. density = 10.000000012055 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01780847 y = 2.82006053 z = 0.00000000 + x = -0.01780863 y = 2.82005994 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721620790754 -0.873582040223 0.000000000000 - -0.873582040223 2.640931159439 0.000000000000 - 0.000000000000 0.000000000000 6.362551950193 - + 3.721621215552 -0.873581214551 0.000000000000 + -0.873581214551 2.640930501910 0.000000000000 + 0.000000000000 0.000000000000 6.362551717462 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85358,6 +451767,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -85370,7 +452571,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85389,14 +452590,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85411,7 +452612,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85426,7 +452627,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85442,51 +452643,50 @@ task dft optimize - Time after variat. SCF: 2864.0 - Time prior to 1st pass: 2864.0 - Local filesystem for scratch_dir + Time after variat. SCF: 463.6 + Time prior to 1st pass: 463.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147856 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902567 -8.56D+01 6.87D-07 7.98D-09 2867.6 - d= 0,ls=0.0,diis 2 -76.4265902575 -8.05D-10 1.98D-07 3.60D-10 2871.1 + d= 0,ls=0.0,diis 1 -76.4265902573 -8.56D+01 6.87D-07 8.00D-09 464.0 + d= 0,ls=0.0,diis 2 -76.4265902581 -8.07D-10 1.98D-07 3.60D-10 464.4 - Total DFT energy = -76.426590257516 - One electron energy = -123.036064981885 - Coulomb energy = 46.736658392961 - Exchange-Corr. energy = -9.292873366581 - Nuclear repulsion energy = 9.165689697989 + Total DFT energy = -76.426590258137 + One electron energy = -123.036065253368 + Coulomb energy = 46.736658532557 + Exchange-Corr. energy = -9.292873384572 + Nuclear repulsion energy = 9.165689847245 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01780847 y = 2.82006053 z = 0.00000000 + x = -0.01780863 y = 2.82005994 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721620790754 -0.873582040223 0.000000000000 - -0.873582040223 2.640931159439 0.000000000000 - 0.000000000000 0.000000000000 6.362551950193 - + 3.721621215552 -0.873581214551 0.000000000000 + -0.873581214551 2.640930501910 0.000000000000 + 0.000000000000 0.000000000000 6.362551717462 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85536,6 +452736,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -85548,7 +453540,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85567,14 +453559,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85587,7 +453579,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85602,7 +453594,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85618,52 +453610,51 @@ task dft optimize - Time after variat. SCF: 2871.1 - Time prior to 1st pass: 2871.1 - Local filesystem for scratch_dir + Time after variat. SCF: 464.5 + Time prior to 1st pass: 464.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147836 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299920 -8.56D+01 1.65D-06 3.07D-08 2871.7 - d= 0,ls=0.0,diis 2 -76.4265299951 -3.16D-09 2.01D-07 5.15D-10 2872.2 - d= 0,ls=0.0,diis 3 -76.4265299952 -7.09D-11 9.67D-08 1.70D-11 2872.7 + d= 0,ls=0.0,diis 1 -76.4265299920 -8.56D+01 1.65D-06 3.07D-08 464.7 + d= 0,ls=0.0,diis 2 -76.4265299952 -3.16D-09 2.01D-07 5.15D-10 464.8 + d= 0,ls=0.0,diis 3 -76.4265299953 -7.09D-11 9.67D-08 1.70D-11 464.9 - Total DFT energy = -76.426529995215 - One electron energy = -123.077765934288 - Coulomb energy = 46.756280924738 - Exchange-Corr. energy = -9.295088755135 - Nuclear repulsion energy = 9.190043769470 + Total DFT energy = -76.426529995267 + One electron energy = -123.077765740233 + Coulomb energy = 46.756280818485 + Exchange-Corr. energy = -9.295088743633 + Nuclear repulsion energy = 9.190043670114 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00883024 y = -2.70160118 z = 0.00000000 + x = 0.00883063 y = -2.70160130 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925299793168 -1.010183225768 0.000000000000 - -1.010183225768 5.602388500465 0.000000000000 - 0.000000000000 0.000000000000 2.130804945564 - + 4.925297500159 -1.010182733540 0.000000000000 + -1.010182733540 5.602390566288 0.000000000000 + 0.000000000000 0.000000000000 2.130805397208 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85671,6 +453662,146 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85710,6 +453841,658 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -85725,7 +454508,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85744,14 +454527,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -85766,7 +454549,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -85781,7 +454564,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -85797,116 +454580,115 @@ task dft optimize - Time after variat. SCF: 2872.7 - Time prior to 1st pass: 2872.7 - Local filesystem for scratch_dir + Time after variat. SCF: 465.0 + Time prior to 1st pass: 465.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147836 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409861 -8.56D+01 1.13D-06 3.13D-08 2876.3 - d= 0,ls=0.0,diis 2 -76.4266409894 -3.37D-09 4.78D-07 1.40D-09 2879.8 - d= 0,ls=0.0,diis 3 -76.4266409895 -2.62D-11 1.56D-07 1.52D-09 2883.4 + d= 0,ls=0.0,diis 1 -76.4266409862 -8.56D+01 1.13D-06 3.14D-08 465.5 + d= 0,ls=0.0,diis 2 -76.4266409896 -3.37D-09 4.79D-07 1.40D-09 465.9 + d= 0,ls=0.0,diis 3 -76.4266409896 -2.65D-11 1.56D-07 1.52D-09 466.3 - Total DFT energy = -76.426640989471 - One electron energy = -123.079389366252 - Coulomb energy = 46.758133135598 - Exchange-Corr. energy = -9.295428528287 - Nuclear repulsion energy = 9.190043769470 + Total DFT energy = -76.426640989580 + One electron energy = -123.079389213041 + Coulomb energy = 46.758133075881 + Exchange-Corr. energy = -9.295428522534 + Nuclear repulsion energy = 9.190043670114 - Numeric. integr. density = 10.000000013892 + Numeric. integr. density = 10.000000013908 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00883024 y = -2.70160118 z = 0.00000000 + x = 0.00883063 y = -2.70160130 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925299793168 -1.010183225768 0.000000000000 - -1.010183225768 5.602388500465 0.000000000000 - 0.000000000000 0.000000000000 2.130804945564 + 4.925297500159 -1.010182733540 0.000000000000 + -1.010182733540 5.602390566288 0.000000000000 + 0.000000000000 0.000000000000 2.130805397208 - BSSE error = 0.000115817507 - Supermolecular energy = -152.860112652485 - Corrected energy = -152.859996834978 + BSSE error = 0.000115817529 + Supermolecular energy = -152.860112652453 + Corrected energy = -152.859996834924 Line search: - step= 1.00 grad=-2.3D-09 hess= 6.5D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-2.3D-09 hess= 6.6D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 23 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06556759 1.52501040 0.00000000 - 2 H 1.0000 0.81477239 1.89708333 0.00000000 - 3 H 1.0000 0.05742189 0.56859128 0.00000000 - 4 O 8.0000 0.05712084 -1.39188786 0.00000000 - 5 H 1.0000 -0.41152163 -1.72909063 -0.76372616 - 6 H 1.0000 -0.41152163 -1.72909063 0.76372616 - + 1 O 8.0000 -0.06556770 1.52501005 0.00000000 + 2 H 1.0000 0.81477213 1.89708336 0.00000000 + 3 H 1.0000 0.05742231 0.56859104 0.00000000 + 4 O 8.0000 0.05712109 -1.39188798 0.00000000 + 5 H 1.0000 -0.41152178 -1.72909030 -0.76372613 + 6 H 1.0000 -0.41152178 -1.72909030 0.76372613 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897781600 + + Effective nuclear repulsion energy (a.u.) 36.5897797609 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0348144531 0.1369552513 0.0000000000 - + -0.0348125434 0.1369491590 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -85914,12 +454696,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -85928,6 +454722,721 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: **** WARNING Zero Coefficient **** on atom " O" @@ -85941,7 +455450,12 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -85952,6 +455466,66 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -85969,12 +455543,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -85993,14 +455567,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86013,7 +455587,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86028,7 +455602,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86044,70 +455618,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2883.4 - Time prior to 1st pass: 2883.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 466.6 + Time prior to 1st pass: 466.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147836 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126526 -1.89D+02 6.28D-08 1.70D-11 2885.6 - d= 0,ls=0.0,diis 2 -152.8601126527 -3.00D-11 1.50D-08 2.26D-11 2887.8 + d= 0,ls=0.0,diis 1 -152.8601126526 -1.89D+02 6.28D-08 1.70D-11 466.9 + d= 0,ls=0.0,diis 2 -152.8601126526 -1.85D-11 1.50D-08 2.26D-11 467.3 - Total DFT energy = -152.860112652662 - One electron energy = -282.596110273456 - Coulomb energy = 111.745922315791 - Exchange-Corr. energy = -18.599702855022 - Nuclear repulsion energy = 36.589778160025 + Total DFT energy = -152.860112652634 + One electron energy = -282.596113378589 + Coulomb energy = 111.745923830059 + Exchange-Corr. energy = -18.599702865015 + Nuclear repulsion energy = 36.589779760912 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00448911 y = 0.05922968 z = 0.00000000 + x = -0.00448900 y = 0.05922932 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206633635813 -0.559179003767 0.000000000000 - -0.559179003767 8.249709995713 0.000000000000 - 0.000000000000 0.000000000000 283.059460283457 + 283.206584985148 -0.559150599838 0.000000000000 + -0.559150599838 8.249711666446 0.000000000000 + 0.000000000000 0.000000000000 283.059413982356 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86156,7 +455729,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -86175,14 +456540,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86195,7 +456560,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86210,7 +456575,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86219,12 +456584,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -86236,39 +456601,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123905 2.881852 0.000000 0.000026 -0.000016 0.000000 - 2 H 1.539697 3.584968 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108512 1.074482 0.000000 -0.000011 0.000105 0.000000 + 1 O -0.123905 2.881851 0.000000 0.000026 -0.000016 0.000000 + 2 H 1.539696 3.584968 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108512 1.074481 0.000000 -0.000011 0.000105 0.000000 4 O 0.107943 -2.630287 0.000000 -0.000013 -0.000072 0.000000 - 5 H -0.777663 -3.267508 -1.443233 0.000001 -0.000017 0.000005 - 6 H -0.777663 -3.267508 1.443233 0.000001 -0.000017 -0.000005 - + 5 H -0.777663 -3.267507 -1.443233 0.000001 -0.000017 0.000005 + 6 H -0.777663 -3.267507 1.443233 0.000001 -0.000017 -0.000005 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06556759 1.52501040 0.00000000 - 2 H 1.0000 0.81477239 1.89708333 0.00000000 - 3 H 1.0000 0.05742189 0.56859128 0.00000000 - + 1 O 8.0000 -0.06556770 1.52501005 0.00000000 + 2 H 1.0000 0.81477213 1.89708336 0.00000000 + 3 H 1.0000 0.05742231 0.56859104 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -86277,26 +456642,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05712084 -1.39188786 0.00000000 - 2 H 1.0000 -0.41152163 -1.72909063 -0.76372616 - 3 H 1.0000 -0.41152163 -1.72909063 0.76372616 - + 1 O 8.0000 0.05712109 -1.39188798 0.00000000 + 2 H 1.0000 -0.41152178 -1.72909030 -0.76372613 + 3 H 1.0000 -0.41152178 -1.72909030 0.76372613 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -86305,12 +456670,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86360,6 +456725,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -86372,7 +457529,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -86391,14 +457548,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86411,7 +457568,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86426,7 +457583,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86442,46 +457599,45 @@ task dft optimize - Time after variat. SCF: 2897.0 - Time prior to 1st pass: 2897.0 - Local filesystem for scratch_dir + Time after variat. SCF: 469.0 + Time prior to 1st pass: 469.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147836 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744400 -8.56D+01 2.92D-08 2.81D-12 2897.6 - d= 0,ls=0.0,diis 2 -76.4264744400 -5.97D-13 3.90D-09 7.49D-13 2898.1 + d= 0,ls=0.0,diis 1 -76.4264744406 -8.56D+01 2.93D-08 2.83D-12 469.1 + d= 0,ls=0.0,diis 2 -76.4264744406 -8.24D-13 3.97D-09 7.67D-13 469.2 - Total DFT energy = -76.426474440024 - One electron energy = -123.034213532878 - Coulomb energy = 46.734557225798 - Exchange-Corr. energy = -9.292507830933 - Nuclear repulsion energy = 9.165689697989 + Total DFT energy = -76.426474440624 + One electron energy = -123.034213739755 + Coulomb energy = 46.734557291926 + Exchange-Corr. energy = -9.292507840040 + Nuclear repulsion energy = 9.165689847245 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01780847 y = 2.82006053 z = 0.00000000 + x = -0.01780863 y = 2.82005994 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721620790754 -0.873582040223 0.000000000000 - -0.873582040223 2.640931159439 0.000000000000 - 0.000000000000 0.000000000000 6.362551950193 + 3.721621215552 -0.873581214551 0.000000000000 + -0.873581214551 2.640930501910 0.000000000000 + 0.000000000000 0.000000000000 6.362551717462 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86530,7 +457686,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -86549,14 +458497,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86569,7 +458517,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86584,7 +458532,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86593,12 +458541,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -86609,22 +458557,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123905 2.881852 0.000000 0.000449 0.008036 0.000000 - 2 H 1.539697 3.584968 0.000000 -0.001035 0.000053 -0.000000 - 3 H 0.108512 1.074482 0.000000 0.000586 -0.008088 0.000000 - + 1 O -0.123905 2.881851 0.000000 0.000449 0.008036 -0.000000 + 2 H 1.539696 3.584968 0.000000 -0.001035 0.000053 -0.000000 + 3 H 0.108512 1.074481 0.000000 0.000586 -0.008088 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86674,6 +458622,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -86686,7 +459426,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -86705,14 +459445,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86727,7 +459467,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86742,7 +459482,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86758,46 +459498,45 @@ task dft optimize - Time after variat. SCF: 2899.7 - Time prior to 1st pass: 2899.7 - Local filesystem for scratch_dir + Time after variat. SCF: 469.7 + Time prior to 1st pass: 469.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147836 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902575 -8.56D+01 1.68D-07 4.46D-10 2903.3 - d= 0,ls=0.0,diis 2 -76.4265902575 2.19D-11 1.01D-07 7.36D-10 2906.8 + d= 0,ls=0.0,diis 1 -76.4265902581 -8.56D+01 1.68D-07 4.47D-10 470.2 + d= 0,ls=0.0,diis 2 -76.4265902581 2.30D-11 1.01D-07 7.38D-10 470.6 - Total DFT energy = -76.426590257496 - One electron energy = -123.036088521748 - Coulomb energy = 46.736685295219 - Exchange-Corr. energy = -9.292876728956 - Nuclear repulsion energy = 9.165689697989 + Total DFT energy = -76.426590258116 + One electron energy = -123.036088812930 + Coulomb energy = 46.736685457316 + Exchange-Corr. energy = -9.292876749746 + Nuclear repulsion energy = 9.165689847245 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01780847 y = 2.82006053 z = 0.00000000 + x = -0.01780863 y = 2.82005994 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721620790754 -0.873582040223 0.000000000000 - -0.873582040223 2.640931159439 0.000000000000 - 0.000000000000 0.000000000000 6.362551950193 + 3.721621215552 -0.873581214551 0.000000000000 + -0.873581214551 2.640930501910 0.000000000000 + 0.000000000000 0.000000000000 6.362551717462 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86846,7 +459585,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -86865,14 +460396,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -86887,7 +460418,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -86902,7 +460433,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -86911,12 +460442,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -86927,25 +460458,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123905 2.881852 0.000000 0.000473 0.008018 0.000000 - 2 H 1.539697 3.584968 0.000000 -0.001050 0.000061 -0.000000 - 3 H 0.108512 1.074482 0.000000 0.000581 -0.008017 -0.000000 - 4 bqO 0.107943 -2.630287 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777663 -3.267508 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777663 -3.267508 1.443233 0.000000 -0.000004 -0.000001 - + 1 O -0.123905 2.881851 0.000000 0.000473 0.008018 -0.000000 + 2 H 1.539696 3.584968 0.000000 -0.001050 0.000061 0.000000 + 3 H 0.108512 1.074481 0.000000 0.000581 -0.008017 -0.000000 + 4 bqO 0.107943 -2.630287 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777663 -3.267507 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777663 -3.267507 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -86995,6 +460526,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -87007,7 +461330,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87026,14 +461349,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87046,7 +461369,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87061,7 +461384,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87077,46 +461400,45 @@ task dft optimize - Time after variat. SCF: 2921.4 - Time prior to 1st pass: 2921.4 - Local filesystem for scratch_dir + Time after variat. SCF: 472.4 + Time prior to 1st pass: 472.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147836 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299952 -8.56D+01 3.25D-08 1.99D-12 2922.0 - d= 0,ls=0.0,diis 2 -76.4265299952 2.98D-13 1.02D-08 4.86D-13 2922.5 + d= 0,ls=0.0,diis 1 -76.4265299953 -8.56D+01 3.25D-08 1.99D-12 472.5 + d= 0,ls=0.0,diis 2 -76.4265299953 -4.69D-13 1.02D-08 4.86D-13 472.6 - Total DFT energy = -76.426529995222 - One electron energy = -123.077766253563 - Coulomb energy = 46.756281288128 - Exchange-Corr. energy = -9.295088799257 - Nuclear repulsion energy = 9.190043769470 + Total DFT energy = -76.426529995271 + One electron energy = -123.077766059278 + Coulomb energy = 46.756281181614 + Exchange-Corr. energy = -9.295088787720 + Nuclear repulsion energy = 9.190043670114 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00883024 y = -2.70160118 z = 0.00000000 + x = 0.00883063 y = -2.70160130 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925299793168 -1.010183225768 0.000000000000 - -1.010183225768 5.602388500465 0.000000000000 - 0.000000000000 0.000000000000 2.130804945564 + 4.925297500159 -1.010182733540 0.000000000000 + -1.010182733540 5.602390566288 0.000000000000 + 0.000000000000 0.000000000000 2.130805397208 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87165,7 +461487,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -87184,14 +462298,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87204,7 +462318,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87219,7 +462333,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87228,12 +462342,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -87245,21 +462359,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.107943 -2.630287 0.000000 0.000167 0.000120 0.000000 - 2 H -0.777663 -3.267508 -1.443233 -0.000084 -0.000060 -0.001222 - 3 H -0.777663 -3.267508 1.443233 -0.000084 -0.000060 0.001222 - + 2 H -0.777663 -3.267507 -1.443233 -0.000084 -0.000060 -0.001222 + 3 H -0.777663 -3.267507 1.443233 -0.000084 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87309,6 +462423,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -87321,7 +463227,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87340,14 +463246,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87362,7 +463268,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87377,7 +463283,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87393,46 +463299,45 @@ task dft optimize - Time after variat. SCF: 2924.1 - Time prior to 1st pass: 2924.1 - Local filesystem for scratch_dir + Time after variat. SCF: 473.1 + Time prior to 1st pass: 473.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147836 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409896 -8.56D+01 6.50D-08 1.38D-11 2927.7 - d= 0,ls=0.0,diis 2 -76.4266409896 8.53D-14 1.53D-08 1.77D-11 2931.2 + d= 0,ls=0.0,diis 1 -76.4266409897 -8.56D+01 6.50D-08 1.39D-11 473.5 + d= 0,ls=0.0,diis 2 -76.4266409897 0.00D+00 1.53D-08 1.77D-11 473.9 - Total DFT energy = -76.426640989597 - One electron energy = -123.079317075275 - Coulomb energy = 46.758050802302 - Exchange-Corr. energy = -9.295418486094 - Nuclear repulsion energy = 9.190043769470 + Total DFT energy = -76.426640989704 + One electron energy = -123.079316888372 + Coulomb energy = 46.758050704213 + Exchange-Corr. energy = -9.295418475659 + Nuclear repulsion energy = 9.190043670114 - Numeric. integr. density = 10.000000013892 + Numeric. integr. density = 10.000000013908 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00883024 y = -2.70160118 z = 0.00000000 + x = 0.00883063 y = -2.70160130 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925299793168 -1.010183225768 0.000000000000 - -1.010183225768 5.602388500465 0.000000000000 - 0.000000000000 0.000000000000 2.130804945564 + 4.925297500159 -1.010182733540 0.000000000000 + -1.010182733540 5.602390566288 0.000000000000 + 0.000000000000 0.000000000000 2.130805397208 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87481,7 +463386,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -87500,14 +464197,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87522,7 +464219,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87537,7 +464234,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87546,12 +464243,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -87562,19 +464259,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123905 2.881852 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539697 3.584968 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108512 1.074482 0.000000 -0.000002 0.000021 -0.000000 + 1 bqO -0.123905 2.881851 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539696 3.584968 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108512 1.074481 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107943 -2.630287 0.000000 0.000155 0.000117 0.000000 - 5 H -0.777663 -3.267508 -1.443233 -0.000081 -0.000079 -0.001215 - 6 H -0.777663 -3.267508 1.443233 -0.000081 -0.000079 0.001215 - + 5 H -0.777663 -3.267507 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777663 -3.267507 1.443233 -0.000081 -0.000079 0.001215 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -87582,24 +464279,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123905 2.881852 0.000000 0.000004 -0.000010 -0.000000 - 2 H 1.539697 3.584968 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108512 1.074482 0.000000 -0.000004 0.000013 0.000000 - 4 O 0.107943 -2.630287 0.000000 0.000003 -0.000015 -0.000000 - 5 H -0.777663 -3.267508 -1.443233 -0.000001 0.000006 -0.000003 - 6 H -0.777663 -3.267508 1.443233 -0.000001 0.000006 0.000003 - - + 1 O -0.123905 2.881851 0.000000 0.000004 -0.000010 0.000000 + 2 H 1.539696 3.584968 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108512 1.074481 0.000000 -0.000004 0.000013 0.000000 + 4 O 0.107943 -2.630287 0.000000 0.000003 -0.000015 0.000000 + 5 H -0.777663 -3.267507 -1.443233 -0.000001 0.000006 -0.000003 + 6 H -0.777663 -3.267507 1.443233 -0.000001 0.000006 0.000003 - BSSE error = 0.000115817471 - Supermolecular energy = -152.860112652662 - Corrected energy = -152.859996835191 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115817492 + Supermolecular energy = -152.860112652634 + Corrected energy = -152.859996835142 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -152.85999684 4.0D-09 0.00001 0.00000 0.00005 0.00009 2946.0 +@ 23 -152.85999684 4.0D-09 0.00001 0.00000 0.00005 0.00009 475.7 ok ok @@ -87608,7 +464305,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -87616,29 +464313,66 @@ task dft optimize 3 Stretch 3 4 1.96048 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.66354 -0.00000 + 6 Bend 1 3 4 172.66350 -0.00000 7 Bend 2 1 3 105.58353 0.00000 - 8 Bend 3 4 5 110.62702 -0.00000 - 9 Bend 3 4 6 110.62702 -0.00000 - 10 Bend 5 4 6 105.82414 0.00000 - 11 Torsion 1 3 4 5 58.46845 -0.00000 - 12 Torsion 1 3 4 6 -58.46845 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 8 Bend 3 4 5 110.62699 -0.00000 + 9 Bend 3 4 6 110.62699 -0.00000 + 10 Bend 5 4 6 105.82413 0.00000 + 11 Torsion 1 3 4 5 58.46843 -0.00000 + 12 Torsion 1 3 4 6 -58.46843 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87688,6 +464422,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -87701,12 +465190,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87725,14 +465214,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -87745,7 +465234,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -87760,7 +465249,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -87776,90 +465265,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2946.0 - Time prior to 1st pass: 2946.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 475.8 + Time prior to 1st pass: 475.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147836 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126456 -1.89D+02 1.18D-06 3.52D-08 2948.2 - d= 0,ls=0.0,diis 2 -152.8601126493 -3.71D-09 4.94D-07 1.72D-09 2950.4 - d= 0,ls=0.0,diis 3 -152.8601126493 -1.48D-11 1.69D-07 1.98D-09 2952.6 + d= 0,ls=0.0,diis 1 -152.8601126456 -1.89D+02 1.18D-06 3.53D-08 476.2 + d= 0,ls=0.0,diis 2 -152.8601126494 -3.73D-09 4.95D-07 1.72D-09 476.6 + d= 0,ls=0.0,diis 3 -152.8601126494 -1.56D-11 1.69D-07 1.98D-09 477.0 - Total DFT energy = -152.860112649329 - One electron energy = -282.596171446907 - Coulomb energy = 111.745988664815 - Exchange-Corr. energy = -18.599708993826 - Nuclear repulsion energy = 36.589779126589 + Total DFT energy = -152.860112649373 + One electron energy = -282.596174396200 + Coulomb energy = 111.745990110658 + Exchange-Corr. energy = -18.599709004585 + Nuclear repulsion energy = 36.589780640753 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00451336 y = 0.05928883 z = 0.00000000 + x = -0.00451325 y = 0.05928850 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206752256489 -0.563111602383 0.000000000000 - -0.563111602383 8.249403056853 0.000000000000 - 0.000000000000 0.000000000000 283.059272498270 - - + 283.206706265249 -0.563085148558 0.000000000000 + -0.563085148558 8.249404611737 0.000000000000 + 0.000000000000 0.000000000000 283.059228710243 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555871 1.52504445 0.00000000 - 2 H 1.0000 0.81480210 1.89706822 0.00000000 - 3 H 1.0000 0.05737919 0.56861816 0.00000000 - + 1 O 8.0000 -0.06555881 1.52504413 0.00000000 + 2 H 1.0000 0.81480187 1.89706823 0.00000000 + 3 H 1.0000 0.05737956 0.56861794 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -87868,26 +465356,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05708112 -1.39184669 0.00000000 - 2 H 1.0000 -0.41149972 -1.72913413 -0.76372613 - 3 H 1.0000 -0.41149972 -1.72913413 0.76372613 - + 1 O 8.0000 0.05708135 -1.39184679 0.00000000 + 2 H 1.0000 -0.41149985 -1.72913382 -0.76372610 + 3 H 1.0000 -0.41149985 -1.72913382 0.76372610 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -87896,12 +465384,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -87951,6 +465439,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -87963,7 +466243,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -87982,14 +466262,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88002,7 +466282,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88017,7 +466297,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88033,51 +466313,50 @@ task dft optimize - Time after variat. SCF: 2952.6 - Time prior to 1st pass: 2952.6 - Local filesystem for scratch_dir + Time after variat. SCF: 477.1 + Time prior to 1st pass: 477.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147816 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744327 -8.56D+01 5.24D-07 5.86D-09 2953.1 - d= 0,ls=0.0,diis 2 -76.4264744333 -6.47D-10 8.85D-08 8.30D-11 2953.6 + d= 0,ls=0.0,diis 1 -76.4264744333 -8.56D+01 5.25D-07 5.87D-09 477.3 + d= 0,ls=0.0,diis 2 -76.4264744339 -6.48D-10 8.86D-08 8.32D-11 477.4 - Total DFT energy = -76.426474433320 - One electron energy = -123.034208793287 - Coulomb energy = 46.734554759866 - Exchange-Corr. energy = -9.292507545255 - Nuclear repulsion energy = 9.165687145355 + Total DFT energy = -76.426474433917 + One electron energy = -123.034208999384 + Coulomb energy = 46.734554835697 + Exchange-Corr. energy = -9.292507555505 + Nuclear repulsion energy = 9.165687285275 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01779493 y = 2.82011892 z = 0.00000000 + x = -0.01779508 y = 2.82011837 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721525276845 -0.873636330068 0.000000000000 - -0.873636330068 2.641029933410 0.000000000000 - 0.000000000000 0.000000000000 6.362555210255 - + 3.721525633857 -0.873635570804 0.000000000000 + -0.873635570804 2.641029357635 0.000000000000 + 0.000000000000 0.000000000000 6.362554991492 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88127,6 +466406,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -88139,7 +467210,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -88158,14 +467229,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88180,7 +467251,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88195,7 +467266,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88211,51 +467282,50 @@ task dft optimize - Time after variat. SCF: 2953.7 - Time prior to 1st pass: 2953.7 - Local filesystem for scratch_dir + Time after variat. SCF: 477.5 + Time prior to 1st pass: 477.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147816 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902509 -8.56D+01 6.57D-07 7.32D-09 2957.3 - d= 0,ls=0.0,diis 2 -76.4265902517 -7.39D-10 1.90D-07 3.32D-10 2960.8 + d= 0,ls=0.0,diis 1 -76.4265902515 -8.56D+01 6.58D-07 7.33D-09 477.9 + d= 0,ls=0.0,diis 2 -76.4265902523 -7.40D-10 1.90D-07 3.33D-10 478.4 - Total DFT energy = -76.426590251654 - One electron energy = -123.036058997442 - Coulomb energy = 46.736654520547 - Exchange-Corr. energy = -9.292872920114 - Nuclear repulsion energy = 9.165687145355 + Total DFT energy = -76.426590252273 + One electron energy = -123.036059252187 + Coulomb energy = 46.736654651681 + Exchange-Corr. energy = -9.292872937043 + Nuclear repulsion energy = 9.165687285275 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01779493 y = 2.82011892 z = 0.00000000 + x = -0.01779508 y = 2.82011837 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721525276845 -0.873636330068 0.000000000000 - -0.873636330068 2.641029933410 0.000000000000 - 0.000000000000 0.000000000000 6.362555210255 - + 3.721525633857 -0.873635570804 0.000000000000 + -0.873635570804 2.641029357635 0.000000000000 + 0.000000000000 0.000000000000 6.362554991492 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88305,6 +467375,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -88317,7 +468179,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -88336,14 +468198,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88356,7 +468218,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88371,7 +468233,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88387,52 +468249,51 @@ task dft optimize - Time after variat. SCF: 2960.8 - Time prior to 1st pass: 2960.8 - Local filesystem for scratch_dir + Time after variat. SCF: 478.5 + Time prior to 1st pass: 478.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147806 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299926 -8.56D+01 1.56D-06 2.76D-08 2961.3 - d= 0,ls=0.0,diis 2 -76.4265299955 -2.85D-09 1.90D-07 4.63D-10 2961.9 - d= 0,ls=0.0,diis 3 -76.4265299955 -6.44D-11 9.16D-08 1.68D-11 2962.4 + d= 0,ls=0.0,diis 1 -76.4265299927 -8.56D+01 1.56D-06 2.77D-08 478.6 + d= 0,ls=0.0,diis 2 -76.4265299956 -2.85D-09 1.91D-07 4.64D-10 478.7 + d= 0,ls=0.0,diis 3 -76.4265299956 -6.40D-11 9.17D-08 1.69D-11 478.8 - Total DFT energy = -76.426529995527 - One electron energy = -123.077768087880 - Coulomb energy = 46.756279564401 - Exchange-Corr. energy = -9.295088577992 - Nuclear repulsion energy = 9.190047105944 + Total DFT energy = -76.426529995619 + One electron energy = -123.077767903491 + Coulomb energy = 46.756279462708 + Exchange-Corr. energy = -9.295088566975 + Nuclear repulsion energy = 9.190047012138 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00876822 y = -2.70154127 z = 0.00000000 + x = 0.00876858 y = -2.70154138 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925664602249 -1.010303999995 0.000000000000 - -1.010303999995 5.602018988433 0.000000000000 - 0.000000000000 0.000000000000 2.130800775609 - + 4.925662497170 -1.010303558598 0.000000000000 + -1.010303558598 5.602020875093 0.000000000000 + 0.000000000000 0.000000000000 2.130801205520 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88482,6 +468343,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -88494,7 +469147,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -88513,14 +469166,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88535,7 +469188,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88550,7 +469203,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88566,116 +469219,115 @@ task dft optimize - Time after variat. SCF: 2962.4 - Time prior to 1st pass: 2962.4 - Local filesystem for scratch_dir + Time after variat. SCF: 479.0 + Time prior to 1st pass: 479.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147806 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409805 -8.56D+01 1.07D-06 2.82D-08 2966.0 - d= 0,ls=0.0,diis 2 -76.4266409836 -3.04D-09 4.51D-07 1.24D-09 2969.5 - d= 0,ls=0.0,diis 3 -76.4266409836 -2.51D-11 1.47D-07 1.35D-09 2973.0 + d= 0,ls=0.0,diis 1 -76.4266409807 -8.56D+01 1.07D-06 2.83D-08 479.4 + d= 0,ls=0.0,diis 2 -76.4266409837 -3.04D-09 4.52D-07 1.24D-09 479.8 + d= 0,ls=0.0,diis 3 -76.4266409838 -2.51D-11 1.47D-07 1.35D-09 480.3 - Total DFT energy = -76.426640983606 - One electron energy = -123.079390421753 - Coulomb energy = 46.758130520548 - Exchange-Corr. energy = -9.295428188345 - Nuclear repulsion energy = 9.190047105944 + Total DFT energy = -76.426640983754 + One electron energy = -123.079390276891 + Coulomb energy = 46.758130463889 + Exchange-Corr. energy = -9.295428182890 + Nuclear repulsion energy = 9.190047012138 - Numeric. integr. density = 10.000000013887 + Numeric. integr. density = 10.000000013904 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00876822 y = -2.70154127 z = 0.00000000 + x = 0.00876858 y = -2.70154138 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925664602249 -1.010303999995 0.000000000000 - -1.010303999995 5.602018988433 0.000000000000 - 0.000000000000 0.000000000000 2.130800775609 + 4.925662497170 -1.010303558598 0.000000000000 + -1.010303558598 5.602020875093 0.000000000000 + 0.000000000000 0.000000000000 2.130801205520 - BSSE error = 0.000115818334 - Supermolecular energy = -152.860112649329 - Corrected energy = -152.859996830995 + BSSE error = 0.000115818356 + Supermolecular energy = -152.860112649373 + Corrected energy = -152.859996831017 Line search: - step= 1.00 grad=-2.1D-09 hess= 6.3D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-2.1D-09 hess= 6.2D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 24 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555871 1.52504445 0.00000000 - 2 H 1.0000 0.81480210 1.89706822 0.00000000 - 3 H 1.0000 0.05737919 0.56861816 0.00000000 - 4 O 8.0000 0.05708112 -1.39184669 0.00000000 - 5 H 1.0000 -0.41149972 -1.72913413 -0.76372613 - 6 H 1.0000 -0.41149972 -1.72913413 0.76372613 - + 1 O 8.0000 -0.06555881 1.52504413 0.00000000 + 2 H 1.0000 0.81480187 1.89706823 0.00000000 + 3 H 1.0000 0.05737956 0.56861794 0.00000000 + 4 O 8.0000 0.05708135 -1.39184679 0.00000000 + 5 H 1.0000 -0.41149985 -1.72913382 -0.76372610 + 6 H 1.0000 -0.41149985 -1.72913382 0.76372610 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897791266 + + Effective nuclear repulsion energy (a.u.) 36.5897806408 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0352223447 0.1379503803 0.0000000000 - + -0.0352205781 0.1379448638 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88725,6 +469377,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -88738,12 +470182,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -88762,14 +470206,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88782,7 +470226,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88797,7 +470241,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88813,70 +470257,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 2973.1 - Time prior to 1st pass: 2973.1 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 480.5 + Time prior to 1st pass: 480.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147806 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126495 -1.89D+02 5.99D-08 1.55D-11 2975.3 - d= 0,ls=0.0,diis 2 -152.8601126495 -3.27D-11 1.43D-08 2.06D-11 2977.4 + d= 0,ls=0.0,diis 1 -152.8601126495 -1.89D+02 5.99D-08 1.55D-11 480.9 + d= 0,ls=0.0,diis 2 -152.8601126495 -6.12D-11 1.43D-08 2.06D-11 481.2 - Total DFT energy = -152.860112649491 - One electron energy = -282.596126649754 - Coulomb energy = 111.745938056614 - Exchange-Corr. energy = -18.599703182941 - Nuclear repulsion energy = 36.589779126589 + Total DFT energy = -152.860112649535 + One electron energy = -282.596129587363 + Coulomb energy = 111.745939489395 + Exchange-Corr. energy = -18.599703192321 + Nuclear repulsion energy = 36.589780640753 - Numeric. integr. density = 19.999999998610 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00451336 y = 0.05928883 z = 0.00000000 + x = -0.00451325 y = 0.05928850 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206752256489 -0.563111602383 0.000000000000 - -0.563111602383 8.249403056853 0.000000000000 - 0.000000000000 0.000000000000 283.059272498270 + 283.206706265249 -0.563085148558 0.000000000000 + -0.563085148558 8.249404611737 0.000000000000 + 0.000000000000 0.000000000000 283.059228710243 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -88925,7 +470368,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -88944,14 +471179,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -88964,7 +471199,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -88979,7 +471214,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -88988,12 +471223,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -89006,38 +471241,38 @@ task dft optimize atom coordinates gradient x y z x y z 1 O -0.123888 2.881916 0.000000 0.000026 -0.000015 0.000000 - 2 H 1.539753 3.584939 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108431 1.074533 0.000000 -0.000011 0.000105 0.000000 + 2 H 1.539752 3.584939 0.000000 -0.000005 0.000016 0.000000 + 3 H 0.108432 1.074532 0.000000 -0.000011 0.000105 0.000000 4 O 0.107868 -2.630209 0.000000 -0.000013 -0.000071 0.000000 - 5 H -0.777622 -3.267590 -1.443233 0.000002 -0.000017 0.000006 - 6 H -0.777622 -3.267590 1.443233 0.000002 -0.000017 -0.000006 - + 5 H -0.777622 -3.267589 -1.443233 0.000002 -0.000017 0.000006 + 6 H -0.777622 -3.267589 1.443233 0.000002 -0.000017 -0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.00 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.00 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555871 1.52504445 0.00000000 - 2 H 1.0000 0.81480210 1.89706822 0.00000000 - 3 H 1.0000 0.05737919 0.56861816 0.00000000 - + 1 O 8.0000 -0.06555881 1.52504413 0.00000000 + 2 H 1.0000 0.81480187 1.89706823 0.00000000 + 3 H 1.0000 0.05737956 0.56861794 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -89046,26 +471281,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05708112 -1.39184669 0.00000000 - 2 H 1.0000 -0.41149972 -1.72913413 -0.76372613 - 3 H 1.0000 -0.41149972 -1.72913413 0.76372613 - + 1 O 8.0000 0.05708135 -1.39184679 0.00000000 + 2 H 1.0000 -0.41149985 -1.72913382 -0.76372610 + 3 H 1.0000 -0.41149985 -1.72913382 0.76372610 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -89074,12 +471309,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89129,6 +471364,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -89141,7 +472168,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -89160,14 +472187,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89180,7 +472207,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89195,7 +472222,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89211,46 +472238,45 @@ task dft optimize - Time after variat. SCF: 2986.6 - Time prior to 1st pass: 2986.6 - Local filesystem for scratch_dir + Time after variat. SCF: 482.9 + Time prior to 1st pass: 482.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147806 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744333 -8.56D+01 2.83D-08 2.77D-12 2987.1 - d= 0,ls=0.0,diis 2 -76.4264744333 -5.83D-13 4.90D-09 1.03D-12 2987.6 + d= 0,ls=0.0,diis 1 -76.4264744339 -8.56D+01 2.83D-08 2.79D-12 483.0 + d= 0,ls=0.0,diis 2 -76.4264744339 -4.41D-13 4.99D-09 1.07D-12 483.2 - Total DFT energy = -76.426474433334 - One electron energy = -123.034208164405 - Coulomb energy = 46.734554050406 - Exchange-Corr. energy = -9.292507464690 - Nuclear repulsion energy = 9.165687145355 + Total DFT energy = -76.426474433931 + One electron energy = -123.034208347229 + Coulomb energy = 46.734554099740 + Exchange-Corr. energy = -9.292507471717 + Nuclear repulsion energy = 9.165687285275 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01779493 y = 2.82011892 z = 0.00000000 + x = -0.01779508 y = 2.82011837 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721525276845 -0.873636330068 0.000000000000 - -0.873636330068 2.641029933410 0.000000000000 - 0.000000000000 0.000000000000 6.362555210255 + 3.721525633857 -0.873635570804 0.000000000000 + -0.873635570804 2.641029357635 0.000000000000 + 0.000000000000 0.000000000000 6.362554991492 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89299,7 +472325,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -89318,14 +473136,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89338,7 +473156,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89353,7 +473171,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89362,12 +473180,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -89378,22 +473196,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123888 2.881916 0.000000 0.000449 0.008036 0.000000 - 2 H 1.539753 3.584939 0.000000 -0.001035 0.000052 -0.000000 - 3 H 0.108431 1.074533 0.000000 0.000586 -0.008089 -0.000000 - + 1 O -0.123888 2.881916 0.000000 0.000449 0.008036 -0.000000 + 2 H 1.539752 3.584939 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.108432 1.074532 0.000000 0.000586 -0.008089 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89443,6 +473261,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -89455,7 +474065,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -89474,14 +474084,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89496,7 +474106,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89511,7 +474121,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89527,46 +474137,45 @@ task dft optimize - Time after variat. SCF: 2989.3 - Time prior to 1st pass: 2989.3 - Local filesystem for scratch_dir + Time after variat. SCF: 483.7 + Time prior to 1st pass: 483.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147806 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902517 -8.56D+01 1.61D-07 4.12D-10 2992.9 - d= 0,ls=0.0,diis 2 -76.4265902516 2.09D-11 9.74D-08 6.80D-10 2996.4 + d= 0,ls=0.0,diis 1 -76.4265902523 -8.56D+01 1.61D-07 4.13D-10 484.1 + d= 0,ls=0.0,diis 2 -76.4265902523 2.16D-11 9.74D-08 6.81D-10 484.5 - Total DFT energy = -76.426590251635 - One electron energy = -123.036081587888 - Coulomb energy = 46.736680337125 - Exchange-Corr. energy = -9.292876146226 - Nuclear repulsion energy = 9.165687145355 + Total DFT energy = -76.426590252253 + One electron energy = -123.036081861111 + Coulomb energy = 46.736680489362 + Exchange-Corr. energy = -9.292876165779 + Nuclear repulsion energy = 9.165687285275 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01779493 y = 2.82011892 z = 0.00000000 + x = -0.01779508 y = 2.82011837 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721525276845 -0.873636330068 0.000000000000 - -0.873636330068 2.641029933410 0.000000000000 - 0.000000000000 0.000000000000 6.362555210255 + 3.721525633857 -0.873635570804 0.000000000000 + -0.873635570804 2.641029357635 0.000000000000 + 0.000000000000 0.000000000000 6.362554991492 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89615,7 +474224,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -89634,14 +475035,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89656,7 +475057,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89671,7 +475072,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89680,12 +475081,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -89696,25 +475097,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123888 2.881916 0.000000 0.000473 0.008019 0.000000 - 2 H 1.539753 3.584939 0.000000 -0.001050 0.000060 -0.000000 - 3 H 0.108431 1.074533 0.000000 0.000581 -0.008018 -0.000000 - 4 bqO 0.107868 -2.630209 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777622 -3.267590 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777622 -3.267590 1.443233 0.000000 -0.000004 -0.000001 - + 1 O -0.123888 2.881916 0.000000 0.000473 0.008019 -0.000000 + 2 H 1.539752 3.584939 0.000000 -0.001050 0.000060 0.000000 + 3 H 0.108432 1.074532 0.000000 0.000581 -0.008018 -0.000000 + 4 bqO 0.107868 -2.630209 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777622 -3.267589 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777622 -3.267589 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89764,6 +475165,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -89776,7 +475969,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -89795,14 +475988,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89815,7 +476008,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89830,7 +476023,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89846,46 +476039,45 @@ task dft optimize - Time after variat. SCF: 3011.0 - Time prior to 1st pass: 3011.0 - Local filesystem for scratch_dir + Time after variat. SCF: 486.3 + Time prior to 1st pass: 486.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147806 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299955 -8.56D+01 3.33D-08 3.40D-12 3011.6 - d= 0,ls=0.0,diis 2 -76.4265299955 1.42D-13 1.02D-08 3.15D-12 3012.1 + d= 0,ls=0.0,diis 1 -76.4265299956 -8.56D+01 3.33D-08 3.40D-12 486.4 + d= 0,ls=0.0,diis 2 -76.4265299956 1.71D-13 1.03D-08 3.16D-12 486.6 - Total DFT energy = -76.426529995526 - One electron energy = -123.077767278746 - Coulomb energy = 46.756278643226 - Exchange-Corr. energy = -9.295088465950 - Nuclear repulsion energy = 9.190047105944 + Total DFT energy = -76.426529995622 + One electron energy = -123.077767093865 + Coulomb energy = 46.756278540972 + Exchange-Corr. energy = -9.295088454867 + Nuclear repulsion energy = 9.190047012138 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00876822 y = -2.70154127 z = 0.00000000 + x = 0.00876858 y = -2.70154138 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925664602249 -1.010303999995 0.000000000000 - -1.010303999995 5.602018988433 0.000000000000 - 0.000000000000 0.000000000000 2.130800775609 + 4.925662497170 -1.010303558598 0.000000000000 + -1.010303558598 5.602020875093 0.000000000000 + 0.000000000000 0.000000000000 2.130801205520 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -89934,7 +476126,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -89953,14 +476937,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -89973,7 +476957,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -89988,7 +476972,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -89997,12 +476981,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -90014,21 +476998,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.107868 -2.630209 0.000000 0.000167 0.000120 0.000000 - 2 H -0.777622 -3.267590 -1.443233 -0.000083 -0.000060 -0.001222 - 3 H -0.777622 -3.267590 1.443233 -0.000083 -0.000060 0.001222 - + 2 H -0.777622 -3.267589 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777622 -3.267589 1.443233 -0.000083 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90078,6 +477062,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -90090,7 +477866,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -90109,14 +477885,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90131,7 +477907,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90146,7 +477922,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90162,46 +477938,45 @@ task dft optimize - Time after variat. SCF: 3013.8 - Time prior to 1st pass: 3013.8 - Local filesystem for scratch_dir + Time after variat. SCF: 487.1 + Time prior to 1st pass: 487.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147806 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409837 -8.56D+01 6.20D-08 1.26D-11 3017.3 - d= 0,ls=0.0,diis 2 -76.4266409837 -9.95D-13 1.47D-08 1.62D-11 3020.8 + d= 0,ls=0.0,diis 1 -76.4266409839 -8.56D+01 6.20D-08 1.27D-11 487.5 + d= 0,ls=0.0,diis 2 -76.4266409839 -6.25D-13 1.47D-08 1.62D-11 487.9 - Total DFT energy = -76.426640983716 - One electron energy = -123.079322552419 - Coulomb energy = 46.758053223140 - Exchange-Corr. energy = -9.295418760382 - Nuclear repulsion energy = 9.190047105944 + Total DFT energy = -76.426640983864 + One electron energy = -123.079322375754 + Coulomb energy = 46.758053130259 + Exchange-Corr. energy = -9.295418750507 + Nuclear repulsion energy = 9.190047012138 - Numeric. integr. density = 10.000000013887 + Numeric. integr. density = 10.000000013904 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00876822 y = -2.70154127 z = 0.00000000 + x = 0.00876858 y = -2.70154138 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.925664602249 -1.010303999995 0.000000000000 - -1.010303999995 5.602018988433 0.000000000000 - 0.000000000000 0.000000000000 2.130800775609 + 4.925662497170 -1.010303558598 0.000000000000 + -1.010303558598 5.602020875093 0.000000000000 + 0.000000000000 0.000000000000 2.130801205520 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90250,7 +478025,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -90269,14 +478836,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90291,7 +478858,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90306,7 +478873,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90315,12 +478882,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -90331,19 +478898,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123888 2.881916 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539753 3.584939 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108431 1.074533 0.000000 -0.000002 0.000021 -0.000000 + 1 bqO -0.123888 2.881916 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539752 3.584939 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108432 1.074532 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107868 -2.630209 0.000000 0.000155 0.000117 0.000000 - 5 H -0.777622 -3.267590 -1.443233 -0.000081 -0.000079 -0.001215 - 6 H -0.777622 -3.267590 1.443233 -0.000081 -0.000079 0.001215 - + 5 H -0.777622 -3.267589 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777622 -3.267589 1.443233 -0.000081 -0.000079 0.001215 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.75 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.75 | ---------------------------------------- @@ -90351,24 +478918,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123888 2.881916 0.000000 0.000004 -0.000009 -0.000000 - 2 H 1.539753 3.584939 0.000000 -0.000001 -0.000000 0.000000 - 3 H 0.108431 1.074533 0.000000 -0.000004 0.000013 0.000000 - 4 O 0.107868 -2.630209 0.000000 0.000003 -0.000015 -0.000000 - 5 H -0.777622 -3.267590 -1.443233 -0.000001 0.000006 -0.000002 - 6 H -0.777622 -3.267590 1.443233 -0.000001 0.000006 0.000002 - - + 1 O -0.123888 2.881916 0.000000 0.000004 -0.000009 0.000000 + 2 H 1.539752 3.584939 0.000000 -0.000001 -0.000000 -0.000000 + 3 H 0.108432 1.074532 0.000000 -0.000004 0.000013 0.000000 + 4 O 0.107868 -2.630209 0.000000 0.000003 -0.000015 0.000000 + 5 H -0.777622 -3.267589 -1.443233 -0.000001 0.000006 -0.000002 + 6 H -0.777622 -3.267589 1.443233 -0.000001 0.000006 0.000002 - BSSE error = 0.000115818301 - Supermolecular energy = -152.860112649491 - Corrected energy = -152.859996831190 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115818322 + Supermolecular energy = -152.860112649535 + Corrected energy = -152.859996831213 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -152.85999683 4.0D-09 0.00001 0.00000 0.00005 0.00008 3035.5 +@ 24 -152.85999683 3.9D-09 0.00001 0.00000 0.00005 0.00008 489.6 ok ok @@ -90377,7 +478944,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -90385,38 +478952,29 @@ task dft optimize 3 Stretch 3 4 1.96046 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.66672 -0.00000 - 7 Bend 2 1 3 105.58343 0.00000 - 8 Bend 3 4 5 110.63240 -0.00000 - 9 Bend 3 4 6 110.63240 -0.00000 + 6 Bend 1 3 4 172.66669 -0.00000 + 7 Bend 2 1 3 105.58342 0.00000 + 8 Bend 3 4 5 110.63237 -0.00000 + 9 Bend 3 4 6 110.63237 -0.00000 10 Bend 5 4 6 105.82419 0.00000 - 11 Torsion 1 3 4 5 58.47178 -0.00000 - 12 Torsion 1 3 4 6 -58.47178 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 11 Torsion 1 3 4 5 58.47176 -0.00000 + 12 Torsion 1 3 4 6 -58.47176 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90453,6 +479011,807 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -90470,12 +479829,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -90494,14 +479853,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90514,7 +479873,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90529,7 +479888,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90545,90 +479904,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3035.6 - Time prior to 1st pass: 3035.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 489.8 + Time prior to 1st pass: 489.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147806 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126431 -1.89D+02 1.12D-06 3.14D-08 3037.8 - d= 0,ls=0.0,diis 2 -152.8601126464 -3.29D-09 4.69D-07 1.54D-09 3039.9 - d= 0,ls=0.0,diis 3 -152.8601126464 -1.56D-11 1.60D-07 1.77D-09 3042.1 + d= 0,ls=0.0,diis 1 -152.8601126430 -1.89D+02 1.12D-06 3.14D-08 490.2 + d= 0,ls=0.0,diis 2 -152.8601126463 -3.34D-09 4.69D-07 1.55D-09 490.5 + d= 0,ls=0.0,diis 3 -152.8601126464 -1.34D-11 1.60D-07 1.78D-09 490.9 - Total DFT energy = -152.860112646440 - One electron energy = -282.596184887090 - Coulomb energy = 111.746001491280 - Exchange-Corr. energy = -18.599708813013 - Nuclear repulsion energy = 36.589779562384 + Total DFT energy = -152.860112646358 + One electron energy = -282.596187681951 + Coulomb energy = 111.746002861822 + Exchange-Corr. energy = -18.599708823306 + Nuclear repulsion energy = 36.589780997077 - Numeric. integr. density = 19.999999998594 + Numeric. integr. density = 19.999999998592 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00453617 y = 0.05934470 z = 0.00000000 + x = -0.00453607 y = 0.05934440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206799663379 -0.566807570766 0.000000000000 - -0.566807570766 8.249117112122 0.000000000000 - 0.000000000000 0.000000000000 283.059029674186 - - + 283.206756158942 -0.566782955843 0.000000000000 + -0.566782955843 8.249118556514 0.000000000000 + 0.000000000000 0.000000000000 283.058988230938 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555037 1.52507644 0.00000000 - 2 H 1.0000 0.81483016 1.89705371 0.00000000 - 3 H 1.0000 0.05733875 0.56864329 0.00000000 - + 1 O 8.0000 -0.06555046 1.52507615 0.00000000 + 2 H 1.0000 0.81482995 1.89705371 0.00000000 + 3 H 1.0000 0.05733909 0.56864309 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -90637,26 +479995,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05704377 -1.39180762 0.00000000 - 2 H 1.0000 -0.41147902 -1.72917497 -0.76372633 - 3 H 1.0000 -0.41147902 -1.72917497 0.76372633 - + 1 O 8.0000 0.05704398 -1.39180771 0.00000000 + 2 H 1.0000 -0.41147914 -1.72917468 -0.76372630 + 3 H 1.0000 -0.41147914 -1.72917468 0.76372630 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -90665,12 +480023,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90720,6 +480078,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -90732,7 +480882,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -90751,14 +480901,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90771,7 +480921,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90786,7 +480936,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90802,51 +480952,50 @@ task dft optimize - Time after variat. SCF: 3042.1 - Time prior to 1st pass: 3042.1 - Local filesystem for scratch_dir + Time after variat. SCF: 491.0 + Time prior to 1st pass: 491.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147785 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744254 -8.56D+01 4.96D-07 5.25D-09 3042.7 - d= 0,ls=0.0,diis 2 -76.4264744259 -5.78D-10 8.39D-08 7.44D-11 3043.2 + d= 0,ls=0.0,diis 1 -76.4264744258 -8.56D+01 4.96D-07 5.26D-09 491.2 + d= 0,ls=0.0,diis 2 -76.4264744264 -5.79D-10 8.40D-08 7.45D-11 491.3 - Total DFT energy = -76.426474425933 - One electron energy = -123.034203153747 - Coulomb energy = 46.734551624805 - Exchange-Corr. energy = -9.292507183389 - Nuclear repulsion energy = 9.165684286398 + Total DFT energy = -76.426474426369 + One electron energy = -123.034203358407 + Coulomb energy = 46.734551706686 + Exchange-Corr. energy = -9.292507194340 + Nuclear repulsion energy = 9.165684419691 - Numeric. integr. density = 10.000000012054 + Numeric. integr. density = 10.000000012060 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01778225 y = 2.82017374 z = 0.00000000 + x = -0.01778239 y = 2.82017323 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721435436122 -0.873687623611 0.000000000000 - -0.873687623611 2.641123477356 0.000000000000 - 0.000000000000 0.000000000000 6.362558913478 - + 3.721435731930 -0.873686924383 0.000000000000 + -0.873686924383 2.641122973010 0.000000000000 + 0.000000000000 0.000000000000 6.362558704940 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -90854,6 +481003,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -90892,6 +481059,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -90908,7 +481849,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -90927,14 +481868,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -90949,7 +481890,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -90964,7 +481905,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -90980,51 +481921,50 @@ task dft optimize - Time after variat. SCF: 3043.2 - Time prior to 1st pass: 3043.2 - Local filesystem for scratch_dir + Time after variat. SCF: 491.4 + Time prior to 1st pass: 491.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147785 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902444 -8.56D+01 6.18D-07 6.54D-09 3046.8 - d= 0,ls=0.0,diis 2 -76.4265902451 -6.60D-10 1.79D-07 2.94D-10 3050.3 + d= 0,ls=0.0,diis 1 -76.4265902449 -8.56D+01 6.19D-07 6.55D-09 491.8 + d= 0,ls=0.0,diis 2 -76.4265902456 -6.61D-10 1.79D-07 2.94D-10 492.2 - Total DFT energy = -76.426590245110 - One electron energy = -123.036051779806 - Coulomb energy = 46.736649593562 - Exchange-Corr. energy = -9.292872345264 - Nuclear repulsion energy = 9.165684286398 + Total DFT energy = -76.426590245561 + One electron energy = -123.036052021535 + Coulomb energy = 46.736649717578 + Exchange-Corr. energy = -9.292872361296 + Nuclear repulsion energy = 9.165684419691 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01778225 y = 2.82017374 z = 0.00000000 + x = -0.01778239 y = 2.82017323 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721435436122 -0.873687623611 0.000000000000 - -0.873687623611 2.641123477356 0.000000000000 - 0.000000000000 0.000000000000 6.362558913478 - + 3.721435731930 -0.873686924383 0.000000000000 + -0.873686924383 2.641122973010 0.000000000000 + 0.000000000000 0.000000000000 6.362558704940 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91074,6 +482014,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -91086,7 +482818,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -91105,14 +482837,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91125,7 +482857,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91140,7 +482872,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91156,52 +482888,76 @@ task dft optimize - Time after variat. SCF: 3050.3 - Time prior to 1st pass: 3050.3 - Local filesystem for scratch_dir + Time after variat. SCF: 492.3 + Time prior to 1st pass: 492.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147775 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299922 -8.56D+01 1.47D-06 2.46D-08 3050.9 - d= 0,ls=0.0,diis 2 -76.4265299947 -2.53D-09 1.80D-07 4.12D-10 3051.4 - d= 0,ls=0.0,diis 3 -76.4265299948 -5.67D-11 8.65D-08 1.36D-11 3051.9 + d= 0,ls=0.0,diis 1 -76.4265299923 -8.56D+01 1.47D-06 2.46D-08 492.5 + d= 0,ls=0.0,diis 2 -76.4265299948 -2.54D-09 1.80D-07 4.13D-10 492.6 + d= 0,ls=0.0,diis 3 -76.4265299949 -5.71D-11 8.66D-08 1.36D-11 492.7 - Total DFT energy = -76.426529994792 - One electron energy = -123.077773378606 - Coulomb energy = 46.756284654152 - Exchange-Corr. energy = -9.295089187797 - Nuclear repulsion energy = 9.190047917459 + Total DFT energy = -76.426529994894 + One electron energy = -123.077773204358 + Coulomb energy = 46.756284558606 + Exchange-Corr. energy = -9.295089177462 + Nuclear repulsion energy = 9.190047828321 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00870991 y = -2.70148435 z = 0.00000000 + x = 0.00871025 y = -2.70148443 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926011363102 -1.010418173314 0.000000000000 - -1.010418173314 5.601673418031 0.000000000000 - 0.000000000000 0.000000000000 2.130797679818 - + 4.926009433095 -1.010417778335 0.000000000000 + -1.010417778335 5.601675140105 0.000000000000 + 0.000000000000 0.000000000000 2.130798088682 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91251,6 +483007,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -91263,7 +483786,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -91282,14 +483805,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91304,7 +483827,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91319,7 +483842,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91335,116 +483858,115 @@ task dft optimize - Time after variat. SCF: 3052.0 - Time prior to 1st pass: 3052.0 - Local filesystem for scratch_dir + Time after variat. SCF: 492.9 + Time prior to 1st pass: 492.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147775 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409744 -8.56D+01 1.01D-06 2.51D-08 3055.5 - d= 0,ls=0.0,diis 2 -76.4266409771 -2.70D-09 4.28D-07 1.12D-09 3059.0 - d= 0,ls=0.0,diis 3 -76.4266409771 -2.32D-11 1.40D-07 1.22D-09 3062.5 + d= 0,ls=0.0,diis 1 -76.4266409745 -8.56D+01 1.01D-06 2.51D-08 493.3 + d= 0,ls=0.0,diis 2 -76.4266409772 -2.71D-09 4.28D-07 1.12D-09 493.7 + d= 0,ls=0.0,diis 3 -76.4266409772 -2.13D-11 1.40D-07 1.22D-09 494.1 - Total DFT energy = -76.426640977082 - One electron energy = -123.079388041117 - Coulomb energy = 46.758126871702 - Exchange-Corr. energy = -9.295427725126 - Nuclear repulsion energy = 9.190047917459 + Total DFT energy = -76.426640977234 + One electron energy = -123.079387902534 + Coulomb energy = 46.758126816791 + Exchange-Corr. energy = -9.295427719812 + Nuclear repulsion energy = 9.190047828321 - Numeric. integr. density = 10.000000013890 + Numeric. integr. density = 10.000000013906 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00870991 y = -2.70148435 z = 0.00000000 + x = 0.00871025 y = -2.70148443 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926011363102 -1.010418173314 0.000000000000 - -1.010418173314 5.601673418031 0.000000000000 - 0.000000000000 0.000000000000 2.130797679818 + 4.926009433095 -1.010417778335 0.000000000000 + -1.010417778335 5.601675140105 0.000000000000 + 0.000000000000 0.000000000000 2.130798088682 - BSSE error = 0.000115819177 - Supermolecular energy = -152.860112646440 - Corrected energy = -152.859996827263 + BSSE error = 0.000115819192 + Supermolecular energy = -152.860112646358 + Corrected energy = -152.859996827166 Line search: - step= 1.00 grad=-1.9D-09 hess= 5.8D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-1.9D-09 hess= 5.9D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 25 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555037 1.52507644 0.00000000 - 2 H 1.0000 0.81483016 1.89705371 0.00000000 - 3 H 1.0000 0.05733875 0.56864329 0.00000000 - 4 O 8.0000 0.05704377 -1.39180762 0.00000000 - 5 H 1.0000 -0.41147902 -1.72917497 -0.76372633 - 6 H 1.0000 -0.41147902 -1.72917497 0.76372633 - + 1 O 8.0000 -0.06555046 1.52507615 0.00000000 + 2 H 1.0000 0.81482995 1.89705371 0.00000000 + 3 H 1.0000 0.05733909 0.56864309 0.00000000 + 4 O 8.0000 0.05704398 -1.39180771 0.00000000 + 5 H 1.0000 -0.41147914 -1.72917468 -0.76372630 + 6 H 1.0000 -0.41147914 -1.72917468 0.76372630 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897795624 + + Effective nuclear repulsion energy (a.u.) 36.5897809971 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0356061030 0.1388903466 0.0000000000 - + -0.0356044686 0.1388853596 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91495,6 +484017,798 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -91507,12 +484821,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -91531,14 +484845,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91551,7 +484865,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91566,7 +484880,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91582,70 +484896,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3062.6 - Time prior to 1st pass: 3062.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 494.3 + Time prior to 1st pass: 494.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147765 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126466 -1.89D+02 5.63D-08 1.37D-11 3064.8 - d= 0,ls=0.0,diis 2 -152.8601126466 9.09D-12 1.34D-08 1.82D-11 3067.0 + d= 0,ls=0.0,diis 1 -152.8601126465 -1.89D+02 5.64D-08 1.38D-11 494.7 + d= 0,ls=0.0,diis 2 -152.8601126465 -2.09D-11 1.34D-08 1.83D-11 495.0 - Total DFT energy = -152.860112646586 - One electron energy = -282.596141865651 - Coulomb energy = 111.745952883927 - Exchange-Corr. energy = -18.599703227246 - Nuclear repulsion energy = 36.589779562384 + Total DFT energy = -152.860112646504 + One electron energy = -282.596144649607 + Coulomb energy = 111.745954242278 + Exchange-Corr. energy = -18.599703236251 + Nuclear repulsion energy = 36.589780997077 - Numeric. integr. density = 19.999999998594 + Numeric. integr. density = 19.999999998592 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00453617 y = 0.05934470 z = 0.00000000 + x = -0.00453607 y = 0.05934440 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206799663379 -0.566807570766 0.000000000000 - -0.566807570766 8.249117112122 0.000000000000 - 0.000000000000 0.000000000000 283.059029674186 + 283.206756158942 -0.566782955843 0.000000000000 + -0.566782955843 8.249118556514 0.000000000000 + 0.000000000000 0.000000000000 283.058988230938 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91694,7 +485007,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -91713,14 +485818,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91733,7 +485838,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91748,7 +485853,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91757,12 +485862,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -91774,39 +485879,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123872 2.881977 0.000000 0.000026 -0.000015 0.000000 - 2 H 1.539806 3.584912 0.000000 -0.000005 0.000016 0.000000 + 1 O -0.123872 2.881976 0.000000 0.000026 -0.000015 0.000000 + 2 H 1.539805 3.584912 0.000000 -0.000005 0.000016 0.000000 3 H 0.108355 1.074580 0.000000 -0.000011 0.000104 0.000000 4 O 0.107797 -2.630135 0.000000 -0.000013 -0.000070 0.000000 - 5 H -0.777583 -3.267667 -1.443233 0.000002 -0.000018 0.000006 - 6 H -0.777583 -3.267667 1.443233 0.000002 -0.000018 -0.000006 - + 5 H -0.777583 -3.267666 -1.443233 0.000001 -0.000018 0.000006 + 6 H -0.777583 -3.267666 1.443233 0.000001 -0.000018 -0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06555037 1.52507644 0.00000000 - 2 H 1.0000 0.81483016 1.89705371 0.00000000 - 3 H 1.0000 0.05733875 0.56864329 0.00000000 - + 1 O 8.0000 -0.06555046 1.52507615 0.00000000 + 2 H 1.0000 0.81482995 1.89705371 0.00000000 + 3 H 1.0000 0.05733909 0.56864309 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -91815,26 +485920,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05704377 -1.39180762 0.00000000 - 2 H 1.0000 -0.41147902 -1.72917497 -0.76372633 - 3 H 1.0000 -0.41147902 -1.72917497 0.76372633 - + 1 O 8.0000 0.05704398 -1.39180771 0.00000000 + 2 H 1.0000 -0.41147914 -1.72917468 -0.76372630 + 3 H 1.0000 -0.41147914 -1.72917468 0.76372630 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -91843,12 +485948,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -91898,6 +486003,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -91910,7 +486807,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -91929,14 +486826,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -91949,7 +486846,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -91964,7 +486861,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -91980,46 +486877,45 @@ task dft optimize - Time after variat. SCF: 3076.2 - Time prior to 1st pass: 3076.2 - Local filesystem for scratch_dir + Time after variat. SCF: 496.7 + Time prior to 1st pass: 496.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147765 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744259 -8.56D+01 2.74D-08 2.86D-12 3076.7 - d= 0,ls=0.0,diis 2 -76.4264744259 -2.13D-13 6.03D-09 1.56D-12 3077.2 + d= 0,ls=0.0,diis 1 -76.4264744264 -8.56D+01 2.74D-08 2.88D-12 496.9 + d= 0,ls=0.0,diis 2 -76.4264744264 -7.39D-13 6.08D-09 1.60D-12 497.0 - Total DFT energy = -76.426474425945 - One electron energy = -123.034202192253 - Coulomb energy = 46.734550536586 - Exchange-Corr. energy = -9.292507056677 - Nuclear repulsion energy = 9.165684286398 + Total DFT energy = -76.426474426382 + One electron energy = -123.034202382530 + Coulomb energy = 46.734550602090 + Exchange-Corr. energy = -9.292507065633 + Nuclear repulsion energy = 9.165684419691 - Numeric. integr. density = 10.000000012054 + Numeric. integr. density = 10.000000012061 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01778225 y = 2.82017374 z = 0.00000000 + x = -0.01778239 y = 2.82017323 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721435436122 -0.873687623611 0.000000000000 - -0.873687623611 2.641123477356 0.000000000000 - 0.000000000000 0.000000000000 6.362558913478 + 3.721435731930 -0.873686924383 0.000000000000 + -0.873686924383 2.641122973010 0.000000000000 + 0.000000000000 0.000000000000 6.362558704940 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92068,7 +486964,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -92087,14 +487775,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92107,7 +487795,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92122,7 +487810,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92131,12 +487819,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -92147,22 +487835,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123872 2.881977 0.000000 0.000449 0.008037 -0.000000 - 2 H 1.539806 3.584912 0.000000 -0.001035 0.000052 -0.000000 + 1 O -0.123872 2.881976 0.000000 0.000449 0.008037 -0.000000 + 2 H 1.539805 3.584912 0.000000 -0.001035 0.000052 -0.000000 3 H 0.108355 1.074580 0.000000 0.000586 -0.008089 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92212,6 +487900,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -92224,7 +488704,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -92243,14 +488723,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92265,7 +488745,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92280,7 +488760,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92296,46 +488776,45 @@ task dft optimize - Time after variat. SCF: 3078.9 - Time prior to 1st pass: 3078.9 - Local filesystem for scratch_dir + Time after variat. SCF: 497.5 + Time prior to 1st pass: 497.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147765 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902451 -8.56D+01 1.51D-07 3.64D-10 3082.5 - d= 0,ls=0.0,diis 2 -76.4265902451 1.98D-11 9.15D-08 6.01D-10 3086.0 + d= 0,ls=0.0,diis 1 -76.4265902456 -8.56D+01 1.51D-07 3.65D-10 497.9 + d= 0,ls=0.0,diis 2 -76.4265902455 1.83D-11 9.16D-08 6.02D-10 498.3 - Total DFT energy = -76.426590245091 - One electron energy = -123.036073066233 - Coulomb energy = 46.736673920208 - Exchange-Corr. energy = -9.292875385465 - Nuclear repulsion energy = 9.165684286398 + Total DFT energy = -76.426590245544 + One electron energy = -123.036073324845 + Coulomb energy = 46.736674063500 + Exchange-Corr. energy = -9.292875403890 + Nuclear repulsion energy = 9.165684419691 - Numeric. integr. density = 10.000000013486 + Numeric. integr. density = 10.000000013497 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01778225 y = 2.82017374 z = 0.00000000 + x = -0.01778239 y = 2.82017323 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721435436122 -0.873687623611 0.000000000000 - -0.873687623611 2.641123477356 0.000000000000 - 0.000000000000 0.000000000000 6.362558913478 + 3.721435731930 -0.873686924383 0.000000000000 + -0.873686924383 2.641122973010 0.000000000000 + 0.000000000000 0.000000000000 6.362558704940 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92384,7 +488863,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -92403,14 +489674,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92425,7 +489696,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92440,7 +489711,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92449,12 +489720,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -92465,25 +489736,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123872 2.881977 0.000000 0.000473 0.008019 0.000000 - 2 H 1.539806 3.584912 0.000000 -0.001050 0.000060 -0.000000 + 1 O -0.123872 2.881976 0.000000 0.000473 0.008019 -0.000000 + 2 H 1.539805 3.584912 0.000000 -0.001050 0.000060 0.000000 3 H 0.108355 1.074580 0.000000 0.000581 -0.008018 -0.000000 - 4 bqO 0.107797 -2.630135 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777583 -3.267667 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777583 -3.267667 1.443233 0.000000 -0.000004 -0.000001 - + 4 bqO 0.107797 -2.630135 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777583 -3.267666 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777583 -3.267666 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92533,6 +489804,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -92545,7 +490608,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -92564,14 +490627,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92584,7 +490647,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92599,7 +490662,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92615,46 +490678,45 @@ task dft optimize - Time after variat. SCF: 3100.6 - Time prior to 1st pass: 3100.6 - Local filesystem for scratch_dir + Time after variat. SCF: 500.2 + Time prior to 1st pass: 500.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147765 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299948 -8.56D+01 2.91D-08 1.59D-12 3101.2 - d= 0,ls=0.0,diis 2 -76.4265299948 -7.11D-14 9.09D-09 3.92D-13 3101.7 + d= 0,ls=0.0,diis 1 -76.4265299949 -8.56D+01 2.91D-08 1.60D-12 500.3 + d= 0,ls=0.0,diis 2 -76.4265299949 -3.55D-13 9.10D-09 3.91D-13 500.4 - Total DFT energy = -76.426529994795 - One electron energy = -123.077773665047 - Coulomb energy = 46.756284980176 - Exchange-Corr. energy = -9.295089227383 - Nuclear repulsion energy = 9.190047917459 + Total DFT energy = -76.426529994897 + One electron energy = -123.077773490586 + Coulomb energy = 46.756284884387 + Exchange-Corr. energy = -9.295089217018 + Nuclear repulsion energy = 9.190047828321 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00870991 y = -2.70148435 z = 0.00000000 + x = 0.00871025 y = -2.70148443 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926011363102 -1.010418173314 0.000000000000 - -1.010418173314 5.601673418031 0.000000000000 - 0.000000000000 0.000000000000 2.130797679818 + 4.926009433095 -1.010417778335 0.000000000000 + -1.010417778335 5.601675140105 0.000000000000 + 0.000000000000 0.000000000000 2.130798088682 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92703,7 +490765,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -92722,14 +491576,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92742,7 +491596,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92757,7 +491611,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92766,12 +491620,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -92782,22 +491636,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.107797 -2.630135 0.000000 0.000166 0.000120 0.000000 - 2 H -0.777583 -3.267667 -1.443233 -0.000083 -0.000060 -0.001222 - 3 H -0.777583 -3.267667 1.443233 -0.000083 -0.000060 0.001222 - + 1 O 0.107797 -2.630135 0.000000 0.000167 0.000120 0.000000 + 2 H -0.777583 -3.267666 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777583 -3.267666 1.443233 -0.000083 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -92847,6 +491701,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -92859,7 +492505,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -92878,14 +492524,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -92900,7 +492546,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -92915,7 +492561,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -92931,46 +492577,45 @@ task dft optimize - Time after variat. SCF: 3103.3 - Time prior to 1st pass: 3103.3 - Local filesystem for scratch_dir + Time after variat. SCF: 501.0 + Time prior to 1st pass: 501.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147765 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409772 -8.56D+01 5.83D-08 1.11D-11 3106.9 - d= 0,ls=0.0,diis 2 -76.4266409772 -4.26D-14 1.37D-08 1.42D-11 3110.4 + d= 0,ls=0.0,diis 1 -76.4266409773 -8.56D+01 5.83D-08 1.11D-11 501.4 + d= 0,ls=0.0,diis 2 -76.4266409773 -3.27D-13 1.38D-08 1.42D-11 501.8 - Total DFT energy = -76.426640977181 - One electron energy = -123.079323432443 - Coulomb energy = 46.758053287895 - Exchange-Corr. energy = -9.295418750092 - Nuclear repulsion energy = 9.190047917459 + Total DFT energy = -76.426640977334 + One electron energy = -123.079323264382 + Coulomb energy = 46.758053199408 + Exchange-Corr. energy = -9.295418740680 + Nuclear repulsion energy = 9.190047828321 - Numeric. integr. density = 10.000000013890 + Numeric. integr. density = 10.000000013906 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00870991 y = -2.70148435 z = 0.00000000 + x = 0.00871025 y = -2.70148443 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926011363102 -1.010418173314 0.000000000000 - -1.010418173314 5.601673418031 0.000000000000 - 0.000000000000 0.000000000000 2.130797679818 + 4.926009433095 -1.010417778335 0.000000000000 + -1.010417778335 5.601675140105 0.000000000000 + 0.000000000000 0.000000000000 2.130798088682 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93019,7 +492664,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -93038,14 +493475,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93060,7 +493497,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93075,7 +493512,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93084,12 +493521,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -93100,19 +493537,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123872 2.881977 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539806 3.584912 0.000000 0.000010 0.000008 -0.000000 + 1 bqO -0.123872 2.881976 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539805 3.584912 0.000000 0.000010 0.000008 0.000000 3 bqH 0.108355 1.074580 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107797 -2.630135 0.000000 0.000155 0.000117 0.000000 - 5 H -0.777583 -3.267667 -1.443233 -0.000081 -0.000079 -0.001215 - 6 H -0.777583 -3.267667 1.443233 -0.000081 -0.000079 0.001215 - + 5 H -0.777583 -3.267666 -1.443233 -0.000081 -0.000079 -0.001215 + 6 H -0.777583 -3.267666 1.443233 -0.000081 -0.000079 0.001215 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.55 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.55 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -93120,24 +493557,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123872 2.881977 0.000000 0.000004 -0.000009 -0.000000 - 2 H 1.539806 3.584912 0.000000 -0.000000 -0.000000 0.000000 + 1 O -0.123872 2.881976 0.000000 0.000004 -0.000009 0.000000 + 2 H 1.539805 3.584912 0.000000 -0.000000 -0.000000 -0.000000 3 H 0.108355 1.074580 0.000000 -0.000004 0.000012 0.000000 - 4 O 0.107797 -2.630135 0.000000 0.000003 -0.000014 -0.000000 - 5 H -0.777583 -3.267667 -1.443233 -0.000001 0.000005 -0.000002 - 6 H -0.777583 -3.267667 1.443233 -0.000001 0.000005 0.000002 - - + 4 O 0.107797 -2.630135 0.000000 0.000003 -0.000014 0.000000 + 5 H -0.777583 -3.267666 -1.443233 -0.000001 0.000005 -0.000002 + 6 H -0.777583 -3.267666 1.443233 -0.000001 0.000005 0.000002 - BSSE error = 0.000115819146 - Supermolecular energy = -152.860112646586 - Corrected energy = -152.859996827440 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115819162 + Supermolecular energy = -152.860112646504 + Corrected energy = -152.859996827341 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -152.85999683 3.8D-09 0.00001 0.00000 0.00005 0.00008 3125.1 +@ 25 -152.85999683 3.9D-09 0.00001 0.00000 0.00005 0.00008 503.5 ok ok @@ -93146,7 +493583,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -93154,29 +493591,29 @@ task dft optimize 3 Stretch 3 4 1.96045 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.66974 -0.00000 - 7 Bend 2 1 3 105.58333 0.00000 - 8 Bend 3 4 5 110.63746 -0.00000 - 9 Bend 3 4 6 110.63746 -0.00000 - 10 Bend 5 4 6 105.82425 0.00000 - 11 Torsion 1 3 4 5 58.47492 -0.00000 - 12 Torsion 1 3 4 6 -58.47492 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.66971 -0.00000 + 7 Bend 2 1 3 105.58332 0.00000 + 8 Bend 3 4 5 110.63744 -0.00000 + 9 Bend 3 4 6 110.63744 -0.00000 + 10 Bend 5 4 6 105.82424 0.00000 + 11 Torsion 1 3 4 5 58.47490 -0.00000 + 12 Torsion 1 3 4 6 -58.47490 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93226,6 +493663,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -93239,12 +494468,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -93263,14 +494492,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93283,7 +494512,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93298,7 +494527,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93314,90 +494543,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3125.2 - Time prior to 1st pass: 3125.2 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 503.7 + Time prior to 1st pass: 503.7 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147765 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126404 -1.89D+02 1.06D-06 2.84D-08 3127.4 - d= 0,ls=0.0,diis 2 -152.8601126434 -2.99D-09 4.43D-07 1.38D-09 3129.6 - d= 0,ls=0.0,diis 3 -152.8601126434 -1.16D-11 1.51D-07 1.59D-09 3131.7 + d= 0,ls=0.0,diis 1 -152.8601126405 -1.89D+02 1.06D-06 2.84D-08 504.1 + d= 0,ls=0.0,diis 2 -152.8601126435 -3.00D-09 4.43D-07 1.38D-09 504.4 + d= 0,ls=0.0,diis 3 -152.8601126435 -1.21D-11 1.51D-07 1.59D-09 504.8 - Total DFT energy = -152.860112643431 - One electron energy = -282.596195941079 - Coulomb energy = 111.746011723573 - Exchange-Corr. energy = -18.599708685271 - Nuclear repulsion energy = 36.589780259347 + Total DFT energy = -152.860112643496 + One electron energy = -282.596198594062 + Coulomb energy = 111.746013024544 + Exchange-Corr. energy = -18.599708695172 + Nuclear repulsion energy = 36.589781621194 - Numeric. integr. density = 19.999999998609 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00455780 y = 0.05939780 z = 0.00000000 + x = -0.00455771 y = 0.05939753 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206912606455 -0.570318722056 0.000000000000 - -0.570318722056 8.248843554124 0.000000000000 - 0.000000000000 0.000000000000 283.058869680086 - - + 283.206871410966 -0.570295819506 0.000000000000 + -0.570295819506 8.248844893782 0.000000000000 + 0.000000000000 0.000000000000 283.058830412831 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06554242 1.52510706 0.00000000 - 2 H 1.0000 0.81485699 1.89703978 0.00000000 - 3 H 1.0000 0.05729999 0.56866743 0.00000000 - + 1 O 8.0000 -0.06554250 1.52510680 0.00000000 + 2 H 1.0000 0.81485680 1.89703978 0.00000000 + 3 H 1.0000 0.05730029 0.56866724 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -93406,26 +494634,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05700830 -1.39177070 0.00000000 - 2 H 1.0000 -0.41145929 -1.72921385 -0.76372630 - 3 H 1.0000 -0.41145929 -1.72921385 0.76372630 - + 1 O 8.0000 0.05700849 -1.39177077 0.00000000 + 2 H 1.0000 -0.41145941 -1.72921358 -0.76372627 + 3 H 1.0000 -0.41145941 -1.72921358 0.76372627 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -93434,12 +494662,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93489,6 +494717,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -93501,7 +495521,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -93520,14 +495540,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93540,7 +495560,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93555,7 +495575,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93571,51 +495591,50 @@ task dft optimize - Time after variat. SCF: 3131.7 - Time prior to 1st pass: 3131.7 - Local filesystem for scratch_dir + Time after variat. SCF: 505.0 + Time prior to 1st pass: 505.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147755 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744195 -8.56D+01 4.75D-07 4.81D-09 3132.3 - d= 0,ls=0.0,diis 2 -76.4264744200 -5.30D-10 8.03D-08 6.80D-11 3132.8 + d= 0,ls=0.0,diis 1 -76.4264744200 -8.56D+01 4.75D-07 4.82D-09 505.1 + d= 0,ls=0.0,diis 2 -76.4264744206 -5.31D-10 8.04D-08 6.81D-11 505.2 - Total DFT energy = -76.426474420021 - One electron energy = -123.034198978674 - Coulomb energy = 46.734549491837 - Exchange-Corr. energy = -9.292506942763 - Nuclear repulsion energy = 9.165682009579 + Total DFT energy = -76.426474420560 + One electron energy = -123.034199186863 + Coulomb energy = 46.734549583908 + Exchange-Corr. energy = -9.292506954914 + Nuclear repulsion energy = 9.165682137309 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012060 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01777016 y = 2.82022621 z = 0.00000000 + x = -0.01777029 y = 2.82022574 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721348805186 -0.873736713018 0.000000000000 - -0.873736713018 2.641213005910 0.000000000000 - 0.000000000000 0.000000000000 6.362561811095 - + 3.721349046596 -0.873736067404 0.000000000000 + -0.873736067404 2.641212564646 0.000000000000 + 0.000000000000 0.000000000000 6.362561611242 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93665,6 +495684,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -93677,7 +496488,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -93696,14 +496507,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93718,7 +496529,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93733,7 +496544,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93749,51 +496560,50 @@ task dft optimize - Time after variat. SCF: 3132.8 - Time prior to 1st pass: 3132.8 - Local filesystem for scratch_dir + Time after variat. SCF: 505.3 + Time prior to 1st pass: 505.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147755 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902393 -8.56D+01 5.91D-07 6.00D-09 3136.4 - d= 0,ls=0.0,diis 2 -76.4265902399 -6.06D-10 1.72D-07 2.71D-10 3140.0 + d= 0,ls=0.0,diis 1 -76.4265902399 -8.56D+01 5.90D-07 6.01D-09 505.8 + d= 0,ls=0.0,diis 2 -76.4265902405 -6.06D-10 1.72D-07 2.71D-10 506.2 - Total DFT energy = -76.426590239949 - One electron energy = -123.036046421709 - Coulomb energy = 46.736646116982 - Exchange-Corr. energy = -9.292871944800 - Nuclear repulsion energy = 9.165682009579 + Total DFT energy = -76.426590240507 + One electron energy = -123.036046652385 + Coulomb energy = 46.736646234583 + Exchange-Corr. energy = -9.292871960015 + Nuclear repulsion energy = 9.165682137309 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01777016 y = 2.82022621 z = 0.00000000 + x = -0.01777029 y = 2.82022574 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721348805186 -0.873736713018 0.000000000000 - -0.873736713018 2.641213005910 0.000000000000 - 0.000000000000 0.000000000000 6.362561811095 - + 3.721349046596 -0.873736067404 0.000000000000 + -0.873736067404 2.641212564646 0.000000000000 + 0.000000000000 0.000000000000 6.362561611242 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -93843,6 +496653,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -93855,7 +497457,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -93874,14 +497476,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -93894,7 +497496,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -93909,7 +497511,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -93925,52 +497527,51 @@ task dft optimize - Time after variat. SCF: 3140.0 - Time prior to 1st pass: 3140.0 - Local filesystem for scratch_dir + Time after variat. SCF: 506.3 + Time prior to 1st pass: 506.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147735 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299928 -8.56D+01 1.40D-06 2.22D-08 3140.5 - d= 0,ls=0.0,diis 2 -76.4265299951 -2.28D-09 1.71D-07 3.72D-10 3141.1 - d= 0,ls=0.0,diis 3 -76.4265299951 -5.11D-11 8.20D-08 1.35D-11 3141.6 + d= 0,ls=0.0,diis 1 -76.4265299929 -8.56D+01 1.40D-06 2.22D-08 506.4 + d= 0,ls=0.0,diis 2 -76.4265299952 -2.28D-09 1.71D-07 3.72D-10 506.5 + d= 0,ls=0.0,diis 3 -76.4265299952 -5.13D-11 8.21D-08 1.35D-11 506.6 - Total DFT energy = -76.426529995117 - One electron energy = -123.077775289371 - Coulomb energy = 46.756283422438 - Exchange-Corr. energy = -9.295089027764 - Nuclear repulsion energy = 9.190050899580 + Total DFT energy = -76.426529995225 + One electron energy = -123.077775123373 + Coulomb energy = 46.756283330802 + Exchange-Corr. energy = -9.295089017843 + Nuclear repulsion energy = 9.190050815189 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00865455 y = -2.70143060 z = 0.00000000 + x = 0.00865486 y = -2.70143067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926338028556 -1.010526120331 0.000000000000 - -1.010526120331 5.601342472763 0.000000000000 - 0.000000000000 0.000000000000 2.130794020826 - + 4.926336258891 -1.010525767772 0.000000000000 + -1.010525767772 5.601344043121 0.000000000000 + 0.000000000000 0.000000000000 2.130794410095 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94020,6 +497621,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -94032,7 +498425,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -94051,14 +498444,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94073,7 +498466,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94088,7 +498481,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94104,116 +498497,115 @@ task dft optimize - Time after variat. SCF: 3141.6 - Time prior to 1st pass: 3141.6 - Local filesystem for scratch_dir + Time after variat. SCF: 506.8 + Time prior to 1st pass: 506.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147735 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409694 -8.56D+01 9.60D-07 2.26D-08 3145.2 - d= 0,ls=0.0,diis 2 -76.4266409719 -2.44D-09 4.04D-07 9.95D-10 3148.7 - d= 0,ls=0.0,diis 3 -76.4266409719 -1.98D-11 1.32D-07 1.08D-09 3152.2 + d= 0,ls=0.0,diis 1 -76.4266409696 -8.56D+01 9.61D-07 2.27D-08 507.2 + d= 0,ls=0.0,diis 2 -76.4266409720 -2.44D-09 4.04D-07 9.95D-10 507.6 + d= 0,ls=0.0,diis 3 -76.4266409720 -2.02D-11 1.32D-07 1.08D-09 508.0 - Total DFT energy = -76.426640971877 - One electron energy = -123.079388996900 - Coulomb energy = 46.758124548705 - Exchange-Corr. energy = -9.295427423261 - Nuclear repulsion energy = 9.190050899580 + Total DFT energy = -76.426640972034 + One electron energy = -123.079388864553 + Coulomb energy = 46.758124495406 + Exchange-Corr. energy = -9.295427418076 + Nuclear repulsion energy = 9.190050815189 - Numeric. integr. density = 10.000000013895 + Numeric. integr. density = 10.000000013911 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00865455 y = -2.70143060 z = 0.00000000 + x = 0.00865486 y = -2.70143067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926338028556 -1.010526120331 0.000000000000 - -1.010526120331 5.601342472763 0.000000000000 - 0.000000000000 0.000000000000 2.130794020826 + 4.926336258891 -1.010525767772 0.000000000000 + -1.010525767772 5.601344043121 0.000000000000 + 0.000000000000 0.000000000000 2.130794410095 - BSSE error = 0.000115819928 - Supermolecular energy = -152.860112643431 - Corrected energy = -152.859996823503 + BSSE error = 0.000115819948 + Supermolecular energy = -152.860112643496 + Corrected energy = -152.859996823548 Line search: - step= 1.00 grad=-1.7D-09 hess= 5.6D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-1.7D-09 hess= 5.5D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 26 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06554242 1.52510706 0.00000000 - 2 H 1.0000 0.81485699 1.89703978 0.00000000 - 3 H 1.0000 0.05729999 0.56866743 0.00000000 - 4 O 8.0000 0.05700830 -1.39177070 0.00000000 - 5 H 1.0000 -0.41145929 -1.72921385 -0.76372630 - 6 H 1.0000 -0.41145929 -1.72921385 0.76372630 - + 1 O 8.0000 -0.06554250 1.52510680 0.00000000 + 2 H 1.0000 0.81485680 1.89703978 0.00000000 + 3 H 1.0000 0.05730029 0.56866724 0.00000000 + 4 O 8.0000 0.05700849 -1.39177077 0.00000000 + 5 H 1.0000 -0.41145941 -1.72921358 -0.76372627 + 6 H 1.0000 -0.41145941 -1.72921358 0.76372627 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897802593 + + Effective nuclear repulsion energy (a.u.) 36.5897816212 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0359701341 0.1397838100 0.0000000000 - + -0.0359686229 0.1397793060 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94263,6 +498655,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -94276,12 +499460,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -94300,14 +499484,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94320,7 +499504,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94335,7 +499519,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94351,70 +499535,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3152.3 - Time prior to 1st pass: 3152.3 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 508.2 + Time prior to 1st pass: 508.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147735 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126436 -1.89D+02 5.37D-08 1.25D-11 3154.5 - d= 0,ls=0.0,diis 2 -152.8601126436 -6.76D-12 1.28D-08 1.66D-11 3156.7 + d= 0,ls=0.0,diis 1 -152.8601126436 -1.89D+02 5.37D-08 1.25D-11 508.6 + d= 0,ls=0.0,diis 2 -152.8601126436 -3.21D-11 1.28D-08 1.66D-11 509.0 - Total DFT energy = -152.860112643563 - One electron energy = -282.596156100692 - Coulomb energy = 111.745966718609 - Exchange-Corr. energy = -18.599703520827 - Nuclear repulsion energy = 36.589780259347 + Total DFT energy = -152.860112643626 + One electron energy = -282.596158743843 + Coulomb energy = 111.745968008593 + Exchange-Corr. energy = -18.599703529571 + Nuclear repulsion energy = 36.589781621194 - Numeric. integr. density = 19.999999998609 + Numeric. integr. density = 19.999999998608 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00455780 y = 0.05939780 z = 0.00000000 + x = -0.00455771 y = 0.05939753 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206912606455 -0.570318722056 0.000000000000 - -0.570318722056 8.248843554124 0.000000000000 - 0.000000000000 0.000000000000 283.058869680086 + 283.206871410966 -0.570295819506 0.000000000000 + -0.570295819506 8.248844893782 0.000000000000 + 0.000000000000 0.000000000000 283.058830412831 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94463,7 +499646,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -94482,14 +500457,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94502,7 +500477,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94517,7 +500492,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94526,12 +500501,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -94545,37 +500520,37 @@ task dft optimize x y z x y z 1 O -0.123857 2.882034 0.000000 0.000025 -0.000014 0.000000 2 H 1.539856 3.584885 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108281 1.074626 0.000000 -0.000010 0.000104 0.000000 + 3 H 0.108282 1.074625 0.000000 -0.000010 0.000104 0.000000 4 O 0.107730 -2.630065 0.000000 -0.000013 -0.000069 0.000000 - 5 H -0.777545 -3.267740 -1.443233 0.000002 -0.000018 0.000006 - 6 H -0.777545 -3.267740 1.443233 0.000002 -0.000018 -0.000006 - + 5 H -0.777546 -3.267740 -1.443233 0.000002 -0.000018 0.000006 + 6 H -0.777546 -3.267740 1.443233 0.000002 -0.000018 -0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.97 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.97 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06554242 1.52510706 0.00000000 - 2 H 1.0000 0.81485699 1.89703978 0.00000000 - 3 H 1.0000 0.05729999 0.56866743 0.00000000 - + 1 O 8.0000 -0.06554250 1.52510680 0.00000000 + 2 H 1.0000 0.81485680 1.89703978 0.00000000 + 3 H 1.0000 0.05730029 0.56866724 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -94584,26 +500559,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05700830 -1.39177070 0.00000000 - 2 H 1.0000 -0.41145929 -1.72921385 -0.76372630 - 3 H 1.0000 -0.41145929 -1.72921385 0.76372630 - + 1 O 8.0000 0.05700849 -1.39177077 0.00000000 + 2 H 1.0000 -0.41145941 -1.72921358 -0.76372627 + 3 H 1.0000 -0.41145941 -1.72921358 0.76372627 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -94612,12 +500587,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94667,6 +500642,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -94679,7 +501446,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -94698,14 +501465,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94718,7 +501485,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94733,7 +501500,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94749,46 +501516,45 @@ task dft optimize - Time after variat. SCF: 3165.9 - Time prior to 1st pass: 3165.9 - Local filesystem for scratch_dir + Time after variat. SCF: 510.7 + Time prior to 1st pass: 510.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147735 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744200 -8.56D+01 2.60D-08 2.56D-12 3166.4 - d= 0,ls=0.0,diis 2 -76.4264744200 -4.69D-13 5.71D-09 1.40D-12 3166.9 + d= 0,ls=0.0,diis 1 -76.4264744206 -8.56D+01 2.61D-08 2.57D-12 510.8 + d= 0,ls=0.0,diis 2 -76.4264744206 1.85D-13 5.72D-09 1.41D-12 510.9 - Total DFT energy = -76.426474420032 - One electron energy = -123.034198067767 - Coulomb energy = 46.734548460695 - Exchange-Corr. energy = -9.292506822538 - Nuclear repulsion energy = 9.165682009579 + Total DFT energy = -76.426474420571 + One electron energy = -123.034198273232 + Coulomb energy = 46.734548549661 + Exchange-Corr. energy = -9.292506834310 + Nuclear repulsion energy = 9.165682137309 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012060 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01777016 y = 2.82022621 z = 0.00000000 + x = -0.01777029 y = 2.82022574 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721348805186 -0.873736713018 0.000000000000 - -0.873736713018 2.641213005910 0.000000000000 - 0.000000000000 0.000000000000 6.362561811095 + 3.721349046596 -0.873736067404 0.000000000000 + -0.873736067404 2.641212564646 0.000000000000 + 0.000000000000 0.000000000000 6.362561611242 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94837,7 +501603,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -94856,14 +502414,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -94876,7 +502434,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -94891,7 +502449,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -94900,12 +502458,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -94918,20 +502476,20 @@ task dft optimize x y z x y z 1 O -0.123857 2.882034 0.000000 0.000450 0.008037 -0.000000 2 H 1.539856 3.584885 0.000000 -0.001035 0.000052 -0.000000 - 3 H 0.108281 1.074626 0.000000 0.000586 -0.008090 0.000000 - + 3 H 0.108282 1.074625 0.000000 0.000586 -0.008090 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -94981,6 +502539,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -94993,7 +503343,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -95012,14 +503362,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95034,7 +503384,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95049,7 +503399,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95065,46 +503415,45 @@ task dft optimize - Time after variat. SCF: 3168.5 - Time prior to 1st pass: 3168.5 - Local filesystem for scratch_dir + Time after variat. SCF: 511.5 + Time prior to 1st pass: 511.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147735 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902399 -8.56D+01 1.45D-07 3.37D-10 3172.1 - d= 0,ls=0.0,diis 2 -76.4265902399 1.54D-11 8.79D-08 5.55D-10 3175.6 + d= 0,ls=0.0,diis 1 -76.4265902405 -8.56D+01 1.46D-07 3.37D-10 511.9 + d= 0,ls=0.0,diis 2 -76.4265902405 1.73D-11 8.80D-08 5.56D-10 512.3 - Total DFT energy = -76.426590239933 - One electron energy = -123.036066847637 - Coulomb energy = 46.736669459687 - Exchange-Corr. energy = -9.292874861561 - Nuclear repulsion energy = 9.165682009579 + Total DFT energy = -76.426590240492 + One electron energy = -123.036067093600 + Coulomb energy = 46.736669594747 + Exchange-Corr. energy = -9.292874878948 + Nuclear repulsion energy = 9.165682137309 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01777016 y = 2.82022621 z = 0.00000000 + x = -0.01777029 y = 2.82022574 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721348805186 -0.873736713018 0.000000000000 - -0.873736713018 2.641213005910 0.000000000000 - 0.000000000000 0.000000000000 6.362561811095 + 3.721349046596 -0.873736067404 0.000000000000 + -0.873736067404 2.641212564646 0.000000000000 + 0.000000000000 0.000000000000 6.362561611242 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95153,7 +503502,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -95172,14 +504313,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95194,7 +504335,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95209,7 +504350,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95218,12 +504359,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -95234,25 +504375,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123857 2.882034 0.000000 0.000473 0.008020 0.000000 - 2 H 1.539856 3.584885 0.000000 -0.001050 0.000060 -0.000000 - 3 H 0.108281 1.074626 0.000000 0.000581 -0.008019 -0.000000 - 4 bqO 0.107730 -2.630065 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777545 -3.267740 -1.443233 0.000000 -0.000004 0.000001 - 6 bqH -0.777545 -3.267740 1.443233 0.000000 -0.000004 -0.000001 - + 1 O -0.123857 2.882034 0.000000 0.000473 0.008020 -0.000000 + 2 H 1.539856 3.584885 0.000000 -0.001050 0.000060 0.000000 + 3 H 0.108282 1.074625 0.000000 0.000581 -0.008019 -0.000000 + 4 bqO 0.107730 -2.630065 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777546 -3.267740 -1.443233 0.000000 -0.000004 0.000001 + 6 bqH -0.777546 -3.267740 1.443233 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95302,6 +504443,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -95314,7 +505247,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -95333,14 +505266,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95353,7 +505286,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95368,7 +505301,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95384,46 +505317,45 @@ task dft optimize - Time after variat. SCF: 3190.2 - Time prior to 1st pass: 3190.2 - Local filesystem for scratch_dir + Time after variat. SCF: 514.1 + Time prior to 1st pass: 514.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147735 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299951 -8.56D+01 2.98D-08 2.73D-12 3190.8 - d= 0,ls=0.0,diis 2 -76.4265299951 1.42D-14 9.18D-09 2.53D-12 3191.3 + d= 0,ls=0.0,diis 1 -76.4265299952 -8.56D+01 2.98D-08 2.73D-12 514.2 + d= 0,ls=0.0,diis 2 -76.4265299952 -5.12D-13 9.18D-09 2.53D-12 514.3 - Total DFT energy = -76.426529995119 - One electron energy = -123.077774564197 - Coulomb energy = 46.756282596853 - Exchange-Corr. energy = -9.295088927355 - Nuclear repulsion energy = 9.190050899580 + Total DFT energy = -76.426529995228 + One electron energy = -123.077774397755 + Coulomb energy = 46.756282504709 + Exchange-Corr. energy = -9.295088917371 + Nuclear repulsion energy = 9.190050815189 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00865455 y = -2.70143060 z = 0.00000000 + x = 0.00865486 y = -2.70143067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926338028556 -1.010526120331 0.000000000000 - -1.010526120331 5.601342472763 0.000000000000 - 0.000000000000 0.000000000000 2.130794020826 + 4.926336258891 -1.010525767772 0.000000000000 + -1.010525767772 5.601344043121 0.000000000000 + 0.000000000000 0.000000000000 2.130794410095 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95472,7 +505404,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -95491,14 +506215,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95511,7 +506235,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95526,7 +506250,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95535,12 +506259,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -95552,21 +506276,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.107730 -2.630065 0.000000 0.000166 0.000120 0.000000 - 2 H -0.777545 -3.267740 -1.443233 -0.000083 -0.000060 -0.001222 - 3 H -0.777545 -3.267740 1.443233 -0.000083 -0.000060 0.001222 - + 2 H -0.777546 -3.267740 -1.443233 -0.000083 -0.000060 -0.001222 + 3 H -0.777546 -3.267740 1.443233 -0.000083 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95616,6 +506340,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -95628,7 +507144,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -95647,14 +507163,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95669,7 +507185,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95684,7 +507200,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95700,46 +507216,45 @@ task dft optimize - Time after variat. SCF: 3192.9 - Time prior to 1st pass: 3192.9 - Local filesystem for scratch_dir + Time after variat. SCF: 514.8 + Time prior to 1st pass: 514.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147735 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409720 -8.56D+01 5.56D-08 1.02D-11 3196.5 - d= 0,ls=0.0,diis 2 -76.4266409720 -5.12D-13 1.32D-08 1.30D-11 3200.0 + d= 0,ls=0.0,diis 1 -76.4266409721 -8.56D+01 5.56D-08 1.02D-11 515.3 + d= 0,ls=0.0,diis 2 -76.4266409721 -3.27D-13 1.32D-08 1.30D-11 515.7 - Total DFT energy = -76.426640971966 - One electron energy = -123.079328324166 - Coulomb energy = 46.758055447604 - Exchange-Corr. energy = -9.295418994984 - Nuclear repulsion energy = 9.190050899580 + Total DFT energy = -76.426640972122 + One electron energy = -123.079328164804 + Coulomb energy = 46.758055363538 + Exchange-Corr. energy = -9.295418986045 + Nuclear repulsion energy = 9.190050815189 - Numeric. integr. density = 10.000000013895 + Numeric. integr. density = 10.000000013911 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00865455 y = -2.70143060 z = 0.00000000 + x = 0.00865486 y = -2.70143067 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926338028556 -1.010526120331 0.000000000000 - -1.010526120331 5.601342472763 0.000000000000 - 0.000000000000 0.000000000000 2.130794020826 + 4.926336258891 -1.010525767772 0.000000000000 + -1.010525767772 5.601344043121 0.000000000000 + 0.000000000000 0.000000000000 2.130794410095 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95788,7 +507303,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -95807,14 +508114,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -95829,7 +508136,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -95844,7 +508151,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -95853,12 +508160,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -95869,19 +508176,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123857 2.882034 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539856 3.584885 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108281 1.074626 0.000000 -0.000002 0.000021 -0.000000 + 1 bqO -0.123857 2.882034 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539856 3.584885 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108282 1.074625 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107730 -2.630065 0.000000 0.000154 0.000117 0.000000 - 5 H -0.777545 -3.267740 -1.443233 -0.000080 -0.000079 -0.001215 - 6 H -0.777545 -3.267740 1.443233 -0.000080 -0.000079 0.001215 - + 5 H -0.777546 -3.267740 -1.443233 -0.000080 -0.000079 -0.001215 + 6 H -0.777546 -3.267740 1.443233 -0.000080 -0.000079 0.001215 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.55 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.55 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -95889,24 +508196,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123857 2.882034 0.000000 0.000004 -0.000008 -0.000000 - 2 H 1.539856 3.584885 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.108281 1.074626 0.000000 -0.000004 0.000011 0.000000 - 4 O 0.107730 -2.630065 0.000000 0.000002 -0.000013 -0.000000 - 5 H -0.777545 -3.267740 -1.443233 -0.000001 0.000005 -0.000002 - 6 H -0.777545 -3.267740 1.443233 -0.000001 0.000005 0.000002 - - + 1 O -0.123857 2.882034 0.000000 0.000004 -0.000008 0.000000 + 2 H 1.539856 3.584885 0.000000 -0.000000 -0.000000 -0.000000 + 3 H 0.108282 1.074625 0.000000 -0.000004 0.000011 0.000000 + 4 O 0.107730 -2.630065 0.000000 0.000002 -0.000013 0.000000 + 5 H -0.777546 -3.267740 -1.443233 -0.000001 0.000005 -0.000002 + 6 H -0.777546 -3.267740 1.443233 -0.000001 0.000005 0.000002 - BSSE error = 0.000115819901 - Supermolecular energy = -152.860112643563 - Corrected energy = -152.859996823662 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115819920 + Supermolecular energy = -152.860112643626 + Corrected energy = -152.859996823706 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -152.85999682 3.8D-09 0.00001 0.00000 0.00005 0.00007 3214.6 +@ 26 -152.85999682 3.6D-09 0.00001 0.00000 0.00005 0.00007 517.4 ok ok @@ -95915,7 +508222,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -95923,29 +508230,29 @@ task dft optimize 3 Stretch 3 4 1.96044 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.67264 -0.00000 - 7 Bend 2 1 3 105.58323 0.00000 - 8 Bend 3 4 5 110.64226 -0.00000 - 9 Bend 3 4 6 110.64226 -0.00000 + 6 Bend 1 3 4 172.67261 -0.00000 + 7 Bend 2 1 3 105.58322 0.00000 + 8 Bend 3 4 5 110.64224 -0.00000 + 9 Bend 3 4 6 110.64224 -0.00000 10 Bend 5 4 6 105.82429 0.00000 - 11 Torsion 1 3 4 5 58.47790 -0.00000 - 12 Torsion 1 3 4 6 -58.47790 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 11 Torsion 1 3 4 5 58.47788 -0.00000 + 12 Torsion 1 3 4 6 -58.47788 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -95995,6 +508302,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96008,12 +509107,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96032,14 +509131,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96052,7 +509151,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96067,7 +509166,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96083,90 +509182,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3214.7 - Time prior to 1st pass: 3214.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 517.6 + Time prior to 1st pass: 517.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147735 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126380 -1.89D+02 1.00D-06 2.53D-08 3216.9 - d= 0,ls=0.0,diis 2 -152.8601126406 -2.66D-09 4.20D-07 1.24D-09 3219.1 - d= 0,ls=0.0,diis 3 -152.8601126407 -1.05D-11 1.43D-07 1.43D-09 3221.2 + d= 0,ls=0.0,diis 1 -152.8601126381 -1.89D+02 1.00D-06 2.53D-08 518.0 + d= 0,ls=0.0,diis 2 -152.8601126407 -2.60D-09 4.20D-07 1.24D-09 518.3 + d= 0,ls=0.0,diis 3 -152.8601126407 -1.11D-11 1.43D-07 1.43D-09 518.7 - Total DFT energy = -152.860112640655 - One electron energy = -282.596207714160 - Coulomb energy = 111.746023051315 - Exchange-Corr. energy = -18.599708528898 - Nuclear repulsion energy = 36.589780551088 + Total DFT energy = -152.860112640698 + One electron energy = -282.596210226763 + Coulomb energy = 111.746024284710 + Exchange-Corr. energy = -18.599708538308 + Nuclear repulsion energy = 36.589781839662 - Numeric. integr. density = 19.999999998611 + Numeric. integr. density = 19.999999998610 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00457816 y = 0.05944795 z = 0.00000000 + x = -0.00457807 y = 0.05944771 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206960280545 -0.573618759921 0.000000000000 - -0.573618759921 8.248588633631 0.000000000000 - 0.000000000000 0.000000000000 283.058658683301 - - + 283.206921294217 -0.573597464543 0.000000000000 + -0.573597464543 8.248589877104 0.000000000000 + 0.000000000000 0.000000000000 283.058621499877 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06553495 1.52513582 0.00000000 - 2 H 1.0000 0.81488229 1.89702645 0.00000000 - 3 H 1.0000 0.05726334 0.56868998 0.00000000 - + 1 O 8.0000 -0.06553503 1.52513557 0.00000000 + 2 H 1.0000 0.81488212 1.89702643 0.00000000 + 3 H 1.0000 0.05726361 0.56868981 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -96175,26 +509273,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05697494 -1.39173568 0.00000000 - 2 H 1.0000 -0.41144067 -1.72925035 -0.76372647 - 3 H 1.0000 -0.41144067 -1.72925035 0.76372647 - + 1 O 8.0000 0.05697512 -1.39173574 0.00000000 + 2 H 1.0000 -0.41144077 -1.72925010 -0.76372644 + 3 H 1.0000 -0.41144077 -1.72925010 0.76372644 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -96203,12 +509301,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96258,6 +509356,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96270,7 +510160,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96289,14 +510179,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96309,7 +510199,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96324,7 +510214,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96340,51 +510230,50 @@ task dft optimize - Time after variat. SCF: 3221.3 - Time prior to 1st pass: 3221.3 - Local filesystem for scratch_dir + Time after variat. SCF: 518.8 + Time prior to 1st pass: 518.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147714 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744128 -8.56D+01 4.49D-07 4.30D-09 3221.8 - d= 0,ls=0.0,diis 2 -76.4264744133 -4.74D-10 7.60D-08 6.09D-11 3222.3 + d= 0,ls=0.0,diis 1 -76.4264744133 -8.56D+01 4.49D-07 4.30D-09 519.0 + d= 0,ls=0.0,diis 2 -76.4264744138 -4.74D-10 7.60D-08 6.10D-11 519.1 - Total DFT energy = -76.426474413297 - One electron energy = -123.034194276407 - Coulomb energy = 46.734547036314 - Exchange-Corr. energy = -9.292506661939 - Nuclear repulsion energy = 9.165679488734 + Total DFT energy = -76.426474413808 + One electron energy = -123.034194469774 + Coulomb energy = 46.734547121400 + Exchange-Corr. energy = -9.292506673203 + Nuclear repulsion energy = 9.165679607769 - Numeric. integr. density = 10.000000012056 + Numeric. integr. density = 10.000000012060 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01775882 y = 2.82027544 z = 0.00000000 + x = -0.01775895 y = 2.82027501 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721267445786 -0.873782999313 0.000000000000 - -0.873782999313 2.641297620612 0.000000000000 - 0.000000000000 0.000000000000 6.362565066398 - + 3.721267643576 -0.873782404953 0.000000000000 + -0.873782404953 2.641297236089 0.000000000000 + 0.000000000000 0.000000000000 6.362564879665 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96434,6 +510323,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96446,7 +511127,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96465,14 +511146,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96487,7 +511168,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96502,7 +511183,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96518,51 +511199,50 @@ task dft optimize - Time after variat. SCF: 3222.3 - Time prior to 1st pass: 3222.3 - Local filesystem for scratch_dir + Time after variat. SCF: 519.2 + Time prior to 1st pass: 519.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147714 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902334 -8.56D+01 5.56D-07 5.35D-09 3225.9 - d= 0,ls=0.0,diis 2 -76.4265902340 -5.40D-10 1.61D-07 2.39D-10 3229.4 + d= 0,ls=0.0,diis 1 -76.4265902340 -8.56D+01 5.56D-07 5.36D-09 519.7 + d= 0,ls=0.0,diis 2 -76.4265902345 -5.41D-10 1.62D-07 2.40D-10 520.1 - Total DFT energy = -76.426590233982 - One electron energy = -123.036039989453 - Coulomb energy = 46.736641696189 - Exchange-Corr. energy = -9.292871429452 - Nuclear repulsion energy = 9.165679488734 + Total DFT energy = -76.426590234513 + One electron energy = -123.036040202365 + Coulomb energy = 46.736641803463 + Exchange-Corr. energy = -9.292871443381 + Nuclear repulsion energy = 9.165679607769 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01775882 y = 2.82027544 z = 0.00000000 + x = -0.01775895 y = 2.82027501 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721267445786 -0.873782999313 0.000000000000 - -0.873782999313 2.641297620612 0.000000000000 - 0.000000000000 0.000000000000 6.362565066398 - + 3.721267643576 -0.873782404953 0.000000000000 + -0.873782404953 2.641297236089 0.000000000000 + 0.000000000000 0.000000000000 6.362564879665 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96612,6 +511292,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96624,7 +512096,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96643,14 +512115,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96663,7 +512135,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96678,7 +512150,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96694,52 +512166,51 @@ task dft optimize - Time after variat. SCF: 3229.5 - Time prior to 1st pass: 3229.5 - Local filesystem for scratch_dir + Time after variat. SCF: 520.2 + Time prior to 1st pass: 520.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147704 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299924 -8.56D+01 1.32D-06 1.97D-08 3230.0 - d= 0,ls=0.0,diis 2 -76.4265299944 -2.03D-09 1.61D-07 3.30D-10 3230.5 - d= 0,ls=0.0,diis 3 -76.4265299945 -4.54D-11 7.75D-08 1.09D-11 3231.0 + d= 0,ls=0.0,diis 1 -76.4265299925 -8.56D+01 1.32D-06 1.97D-08 520.3 + d= 0,ls=0.0,diis 2 -76.4265299945 -2.03D-09 1.61D-07 3.31D-10 520.4 + d= 0,ls=0.0,diis 3 -76.4265299946 -4.62D-11 7.75D-08 1.09D-11 520.6 - Total DFT energy = -76.426529994480 - One electron energy = -123.077779993079 - Coulomb energy = 46.756287965679 - Exchange-Corr. energy = -9.295089572277 - Nuclear repulsion energy = 9.190051605197 + Total DFT energy = -76.426529994560 + One electron energy = -123.077779836178 + Coulomb energy = 46.756287879561 + Exchange-Corr. energy = -9.295089562967 + Nuclear repulsion energy = 9.190051525025 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00860251 y = -2.70137955 z = 0.00000000 + x = 0.00860280 y = -2.70137960 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926648485570 -1.010628156402 0.000000000000 - -1.010628156402 5.601033063262 0.000000000000 - 0.000000000000 0.000000000000 2.130791317957 - + 4.926646863598 -1.010627841841 0.000000000000 + -1.010627841841 5.601034495744 0.000000000000 + 0.000000000000 0.000000000000 2.130791687897 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96789,6 +512260,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -96801,7 +513064,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -96820,14 +513083,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -96842,7 +513105,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -96857,7 +513120,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -96873,116 +513136,115 @@ task dft optimize - Time after variat. SCF: 3231.1 - Time prior to 1st pass: 3231.1 - Local filesystem for scratch_dir + Time after variat. SCF: 520.7 + Time prior to 1st pass: 520.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147704 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409639 -8.56D+01 9.06D-07 2.01D-08 3234.7 - d= 0,ls=0.0,diis 2 -76.4266409660 -2.17D-09 3.83D-07 8.95D-10 3238.2 - d= 0,ls=0.0,diis 3 -76.4266409661 -1.70D-11 1.25D-07 9.73D-10 3241.7 + d= 0,ls=0.0,diis 1 -76.4266409640 -8.56D+01 9.07D-07 2.02D-08 521.2 + d= 0,ls=0.0,diis 2 -76.4266409662 -2.17D-09 3.83D-07 8.95D-10 521.6 + d= 0,ls=0.0,diis 3 -76.4266409662 -1.74D-11 1.25D-07 9.74D-10 522.0 - Total DFT energy = -76.426640966058 - One electron energy = -123.079386820597 - Coulomb energy = 46.758121254802 - Exchange-Corr. energy = -9.295427005459 - Nuclear repulsion energy = 9.190051605197 + Total DFT energy = -76.426640966181 + One electron energy = -123.079386693842 + Coulomb energy = 46.758121203031 + Exchange-Corr. energy = -9.295427000395 + Nuclear repulsion energy = 9.190051525025 - Numeric. integr. density = 10.000000013896 + Numeric. integr. density = 10.000000013913 - Total iterative time = 10.6s + Total iterative time = 1.3s center of mass -------------- - x = 0.00860251 y = -2.70137955 z = 0.00000000 + x = 0.00860280 y = -2.70137960 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926648485570 -1.010628156402 0.000000000000 - -1.010628156402 5.601033063262 0.000000000000 - 0.000000000000 0.000000000000 2.130791317957 + 4.926646863598 -1.010627841841 0.000000000000 + -1.010627841841 5.601034495744 0.000000000000 + 0.000000000000 0.000000000000 2.130791687897 - BSSE error = 0.000115820685 - Supermolecular energy = -152.860112640655 - Corrected energy = -152.859996819970 + BSSE error = 0.000115820706 + Supermolecular energy = -152.860112640698 + Corrected energy = -152.859996819992 Line search: step= 1.00 grad=-1.5D-09 hess= 5.2D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 27 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06553495 1.52513582 0.00000000 - 2 H 1.0000 0.81488229 1.89702645 0.00000000 - 3 H 1.0000 0.05726334 0.56868998 0.00000000 - 4 O 8.0000 0.05697494 -1.39173568 0.00000000 - 5 H 1.0000 -0.41144067 -1.72925035 -0.76372647 - 6 H 1.0000 -0.41144067 -1.72925035 0.76372647 - + 1 O 8.0000 -0.06553503 1.52513557 0.00000000 + 2 H 1.0000 0.81488212 1.89702643 0.00000000 + 3 H 1.0000 0.05726361 0.56868981 0.00000000 + 4 O 8.0000 0.05697512 -1.39173574 0.00000000 + 5 H 1.0000 -0.41144077 -1.72925010 -0.76372644 + 6 H 1.0000 -0.41144077 -1.72925010 0.76372644 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897805511 + + Effective nuclear repulsion energy (a.u.) 36.5897818397 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0363125722 0.1406274793 0.0000000000 - + -0.0363111764 0.1406234104 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -96990,6 +513252,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97028,6 +513308,780 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -97045,12 +514099,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -97069,14 +514123,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97089,7 +514143,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97104,7 +514158,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97120,70 +514174,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3241.7 - Time prior to 1st pass: 3241.7 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 522.2 + Time prior to 1st pass: 522.2 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147704 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126407 -1.89D+02 5.06D-08 1.11D-11 3243.9 - d= 0,ls=0.0,diis 2 -152.8601126408 -3.34D-11 1.21D-08 1.47D-11 3246.1 + d= 0,ls=0.0,diis 1 -152.8601126408 -1.89D+02 5.06D-08 1.11D-11 522.6 + d= 0,ls=0.0,diis 2 -152.8601126408 1.03D-11 1.21D-08 1.47D-11 523.0 - Total DFT energy = -152.860112640774 - One electron energy = -282.596169441598 - Coulomb energy = 111.745979812583 - Exchange-Corr. energy = -18.599703562847 - Nuclear repulsion energy = 36.589780551088 + Total DFT energy = -152.860112640814 + One electron energy = -282.596171943947 + Coulomb energy = 111.745981034487 + Exchange-Corr. energy = -18.599703571016 + Nuclear repulsion energy = 36.589781839662 - Numeric. integr. density = 19.999999998611 + Numeric. integr. density = 19.999999998610 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00457816 y = 0.05944795 z = 0.00000000 + x = -0.00457807 y = 0.05944771 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.206960280545 -0.573618759921 0.000000000000 - -0.573618759921 8.248588633631 0.000000000000 - 0.000000000000 0.000000000000 283.058658683301 + 283.206921294217 -0.573597464543 0.000000000000 + -0.573597464543 8.248589877104 0.000000000000 + 0.000000000000 0.000000000000 283.058621499877 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97232,7 +514285,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -97251,14 +515096,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97271,7 +515116,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97286,7 +515131,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97295,12 +515140,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -97312,39 +515157,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123843 2.882089 0.000000 0.000025 -0.000014 0.000000 + 1 O -0.123843 2.882088 0.000000 0.000025 -0.000014 0.000000 2 H 1.539904 3.584860 0.000000 -0.000005 0.000016 0.000000 - 3 H 0.108212 1.074668 0.000000 -0.000010 0.000103 0.000000 + 3 H 0.108213 1.074668 0.000000 -0.000010 0.000103 0.000000 4 O 0.107667 -2.629999 0.000000 -0.000014 -0.000069 0.000000 5 H -0.777510 -3.267809 -1.443234 0.000002 -0.000018 0.000006 6 H -0.777510 -3.267809 1.443234 0.000002 -0.000018 -0.000006 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.98 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.98 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06553495 1.52513582 0.00000000 - 2 H 1.0000 0.81488229 1.89702645 0.00000000 - 3 H 1.0000 0.05726334 0.56868998 0.00000000 - + 1 O 8.0000 -0.06553503 1.52513557 0.00000000 + 2 H 1.0000 0.81488212 1.89702643 0.00000000 + 3 H 1.0000 0.05726361 0.56868981 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -97353,26 +515198,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05697494 -1.39173568 0.00000000 - 2 H 1.0000 -0.41144067 -1.72925035 -0.76372647 - 3 H 1.0000 -0.41144067 -1.72925035 0.76372647 - + 1 O 8.0000 0.05697512 -1.39173574 0.00000000 + 2 H 1.0000 -0.41144077 -1.72925010 -0.76372644 + 3 H 1.0000 -0.41144077 -1.72925010 0.76372644 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -97381,12 +515226,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97430,6 +515275,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97448,7 +516085,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -97467,14 +516104,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97487,7 +516124,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97502,7 +516139,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97518,46 +516155,45 @@ task dft optimize - Time after variat. SCF: 3255.4 - Time prior to 1st pass: 3255.4 - Local filesystem for scratch_dir + Time after variat. SCF: 524.7 + Time prior to 1st pass: 524.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147704 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744133 -8.56D+01 2.49D-08 2.42D-12 3255.9 - d= 0,ls=0.0,diis 2 -76.4264744133 -1.56D-13 5.73D-09 1.43D-12 3256.4 + d= 0,ls=0.0,diis 1 -76.4264744138 -8.56D+01 2.49D-08 2.42D-12 524.8 + d= 0,ls=0.0,diis 2 -76.4264744138 -1.28D-13 5.74D-09 1.44D-12 524.9 - Total DFT energy = -76.426474413307 - One electron energy = -123.034193328375 - Coulomb energy = 46.734545962814 - Exchange-Corr. energy = -9.292506536480 - Nuclear repulsion energy = 9.165679488734 + Total DFT energy = -76.426474413817 + One electron energy = -123.034193518955 + Coulomb energy = 46.734546044726 + Exchange-Corr. energy = -9.292506547358 + Nuclear repulsion energy = 9.165679607769 - Numeric. integr. density = 10.000000012055 + Numeric. integr. density = 10.000000012060 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01775882 y = 2.82027544 z = 0.00000000 + x = -0.01775895 y = 2.82027501 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721267445786 -0.873782999313 0.000000000000 - -0.873782999313 2.641297620612 0.000000000000 - 0.000000000000 0.000000000000 6.362565066398 + 3.721267643576 -0.873782404953 0.000000000000 + -0.873782404953 2.641297236089 0.000000000000 + 0.000000000000 0.000000000000 6.362564879665 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97565,6 +516201,24 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97601,12 +516255,786 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -97625,14 +517053,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97645,7 +517073,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97660,7 +517088,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97669,12 +517097,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -97685,22 +517113,47 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123843 2.882089 0.000000 0.000450 0.008038 0.000000 + 1 O -0.123843 2.882088 0.000000 0.000450 0.008038 -0.000000 2 H 1.539904 3.584860 0.000000 -0.001035 0.000052 -0.000000 - 3 H 0.108212 1.074668 0.000000 0.000586 -0.008090 -0.000000 - + 3 H 0.108213 1.074668 0.000000 0.000586 -0.008090 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97750,6 +517203,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -97762,7 +517982,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -97781,14 +518001,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97803,7 +518023,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97818,7 +518038,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97834,46 +518054,45 @@ task dft optimize - Time after variat. SCF: 3258.0 - Time prior to 1st pass: 3258.0 - Local filesystem for scratch_dir + Time after variat. SCF: 525.4 + Time prior to 1st pass: 525.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147704 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902340 -8.56D+01 1.37D-07 2.97D-10 3261.6 - d= 0,ls=0.0,diis 2 -76.4265902340 1.63D-11 8.26D-08 4.90D-10 3265.1 + d= 0,ls=0.0,diis 1 -76.4265902345 -8.56D+01 1.37D-07 2.97D-10 525.8 + d= 0,ls=0.0,diis 2 -76.4265902345 1.51D-11 8.27D-08 4.90D-10 526.2 - Total DFT energy = -76.426590233967 - One electron energy = -123.036059218807 - Coulomb energy = 46.736663671733 - Exchange-Corr. energy = -9.292874175626 - Nuclear repulsion energy = 9.165679488734 + Total DFT energy = -76.426590234500 + One electron energy = -123.036059445000 + Coulomb energy = 46.736663794174 + Exchange-Corr. energy = -9.292874191443 + Nuclear repulsion energy = 9.165679607769 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01775882 y = 2.82027544 z = 0.00000000 + x = -0.01775895 y = 2.82027501 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721267445786 -0.873782999313 0.000000000000 - -0.873782999313 2.641297620612 0.000000000000 - 0.000000000000 0.000000000000 6.362565066398 + 3.721267643576 -0.873782404953 0.000000000000 + -0.873782404953 2.641297236089 0.000000000000 + 0.000000000000 0.000000000000 6.362564879665 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -97893,12 +518112,6 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -97917,12 +518130,810 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -97941,14 +518952,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -97963,7 +518974,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -97978,7 +518989,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -97987,12 +518998,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -98003,25 +519014,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123843 2.882089 0.000000 0.000473 0.008021 0.000000 - 2 H 1.539904 3.584860 0.000000 -0.001050 0.000060 -0.000000 - 3 H 0.108212 1.074668 0.000000 0.000580 -0.008019 -0.000000 - 4 bqO 0.107667 -2.629999 0.000000 -0.000004 -0.000053 -0.000000 + 1 O -0.123843 2.882088 0.000000 0.000473 0.008021 -0.000000 + 2 H 1.539904 3.584860 0.000000 -0.001050 0.000060 0.000000 + 3 H 0.108213 1.074668 0.000000 0.000580 -0.008019 -0.000000 + 4 bqO 0.107667 -2.629999 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777510 -3.267809 -1.443234 0.000000 -0.000004 0.000001 6 bqH -0.777510 -3.267809 1.443234 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.40 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.40 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98071,6 +519082,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -98083,7 +519886,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -98102,14 +519905,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98122,7 +519925,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98137,7 +519940,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98153,46 +519956,45 @@ task dft optimize - Time after variat. SCF: 3279.9 - Time prior to 1st pass: 3279.9 - Local filesystem for scratch_dir + Time after variat. SCF: 528.0 + Time prior to 1st pass: 528.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147704 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299945 -8.56D+01 2.60D-08 1.28D-12 3280.4 - d= 0,ls=0.0,diis 2 -76.4265299945 1.28D-13 8.13D-09 3.16D-13 3280.9 + d= 0,ls=0.0,diis 1 -76.4265299946 -8.56D+01 2.60D-08 1.28D-12 528.2 + d= 0,ls=0.0,diis 2 -76.4265299946 -3.13D-13 8.14D-09 3.16D-13 528.3 - Total DFT energy = -76.426529994480 - One electron energy = -123.077780250523 - Coulomb energy = 46.756288258702 - Exchange-Corr. energy = -9.295089607856 - Nuclear repulsion energy = 9.190051605197 + Total DFT energy = -76.426529994561 + One electron energy = -123.077780093417 + Coulomb energy = 46.756288172351 + Exchange-Corr. energy = -9.295089598519 + Nuclear repulsion energy = 9.190051525025 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00860251 y = -2.70137955 z = 0.00000000 + x = 0.00860280 y = -2.70137960 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926648485570 -1.010628156402 0.000000000000 - -1.010628156402 5.601033063262 0.000000000000 - 0.000000000000 0.000000000000 2.130791317957 + 4.926646863598 -1.010627841841 0.000000000000 + -1.010627841841 5.601034495744 0.000000000000 + 0.000000000000 0.000000000000 2.130791687897 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98241,7 +520043,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -98260,14 +520854,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98280,7 +520874,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98295,7 +520889,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98304,12 +520898,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -98323,19 +520917,44 @@ task dft optimize 1 O 0.107667 -2.629999 0.000000 0.000166 0.000120 0.000000 2 H -0.777510 -3.267809 -1.443234 -0.000083 -0.000060 -0.001222 3 H -0.777510 -3.267809 1.443234 -0.000083 -0.000060 0.001222 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98385,6 +521004,773 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -98397,7 +521783,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -98416,14 +521802,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98438,7 +521824,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98453,7 +521839,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98469,46 +521855,45 @@ task dft optimize - Time after variat. SCF: 3282.6 - Time prior to 1st pass: 3282.6 - Local filesystem for scratch_dir + Time after variat. SCF: 528.8 + Time prior to 1st pass: 528.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147704 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409661 -8.56D+01 5.22D-08 8.95D-12 3286.2 - d= 0,ls=0.0,diis 2 -76.4266409661 -1.42D-14 1.23D-08 1.14D-11 3289.7 + d= 0,ls=0.0,diis 1 -76.4266409663 -8.56D+01 5.22D-08 8.96D-12 529.2 + d= 0,ls=0.0,diis 2 -76.4266409663 -6.82D-13 1.23D-08 1.14D-11 529.6 - Total DFT energy = -76.426640966136 - One electron energy = -123.079329068550 - Coulomb energy = 46.758055480107 - Exchange-Corr. energy = -9.295418982889 - Nuclear repulsion energy = 9.190051605197 + Total DFT energy = -76.426640966261 + One electron energy = -123.079328916930 + Coulomb energy = 46.758055400013 + Exchange-Corr. energy = -9.295418974369 + Nuclear repulsion energy = 9.190051525025 - Numeric. integr. density = 10.000000013896 + Numeric. integr. density = 10.000000013912 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00860251 y = -2.70137955 z = 0.00000000 + x = 0.00860280 y = -2.70137960 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926648485570 -1.010628156402 0.000000000000 - -1.010628156402 5.601033063262 0.000000000000 - 0.000000000000 0.000000000000 2.130791317957 + 4.926646863598 -1.010627841841 0.000000000000 + -1.010627841841 5.601034495744 0.000000000000 + 0.000000000000 0.000000000000 2.130791687897 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98557,7 +521942,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -98576,14 +522753,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98598,7 +522775,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98613,7 +522790,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98622,12 +522799,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -98638,19 +522815,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123843 2.882089 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539904 3.584860 0.000000 0.000010 0.000008 -0.000000 - 3 bqH 0.108212 1.074668 0.000000 -0.000002 0.000021 -0.000000 + 1 bqO -0.123843 2.882088 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539904 3.584860 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.108213 1.074668 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107667 -2.629999 0.000000 0.000154 0.000117 0.000000 5 H -0.777510 -3.267809 -1.443234 -0.000080 -0.000078 -0.001215 6 H -0.777510 -3.267809 1.443234 -0.000080 -0.000078 0.001215 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -98658,24 +522835,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123843 2.882089 0.000000 0.000004 -0.000008 -0.000000 - 2 H 1.539904 3.584860 0.000000 -0.000000 -0.000000 0.000000 - 3 H 0.108212 1.074668 0.000000 -0.000003 0.000011 0.000000 - 4 O 0.107667 -2.629999 0.000000 0.000002 -0.000012 -0.000000 + 1 O -0.123843 2.882088 0.000000 0.000004 -0.000008 0.000000 + 2 H 1.539904 3.584860 0.000000 -0.000000 -0.000000 -0.000000 + 3 H 0.108213 1.074668 0.000000 -0.000003 0.000011 0.000000 + 4 O 0.107667 -2.629999 0.000000 0.000002 -0.000012 0.000000 5 H -0.777510 -3.267809 -1.443234 -0.000001 0.000005 -0.000002 6 H -0.777510 -3.267809 1.443234 -0.000001 0.000005 0.000002 - - - BSSE error = 0.000115820660 - Supermolecular energy = -152.860112640774 - Corrected energy = -152.859996820113 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115820682 + Supermolecular energy = -152.860112640814 + Corrected energy = -152.859996820132 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -152.85999682 3.5D-09 0.00001 0.00000 0.00004 0.00007 3304.3 +@ 27 -152.85999682 3.6D-09 0.00001 0.00000 0.00004 0.00007 531.4 ok ok @@ -98684,7 +522861,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -98692,29 +522869,29 @@ task dft optimize 3 Stretch 3 4 1.96043 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.67538 -0.00000 - 7 Bend 2 1 3 105.58314 0.00000 - 8 Bend 3 4 5 110.64679 -0.00000 - 9 Bend 3 4 6 110.64679 -0.00000 - 10 Bend 5 4 6 105.82434 0.00000 - 11 Torsion 1 3 4 5 58.48071 -0.00000 - 12 Torsion 1 3 4 6 -58.48071 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.67536 -0.00000 + 7 Bend 2 1 3 105.58313 0.00000 + 8 Bend 3 4 5 110.64677 -0.00000 + 9 Bend 3 4 6 110.64677 -0.00000 + 10 Bend 5 4 6 105.82433 0.00000 + 11 Torsion 1 3 4 5 58.48069 -0.00000 + 12 Torsion 1 3 4 6 -58.48069 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -98764,6 +522941,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -98777,12 +523746,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -98801,14 +523770,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -98821,7 +523790,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -98836,7 +523805,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -98852,90 +523821,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3304.4 - Time prior to 1st pass: 3304.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 531.5 + Time prior to 1st pass: 531.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147704 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126355 -1.89D+02 9.54D-07 2.28D-08 3306.6 - d= 0,ls=0.0,diis 2 -152.8601126379 -2.43D-09 3.97D-07 1.11D-09 3308.7 - d= 0,ls=0.0,diis 3 -152.8601126379 -8.98D-12 1.35D-07 1.28D-09 3310.9 + d= 0,ls=0.0,diis 1 -152.8601126355 -1.89D+02 9.55D-07 2.28D-08 531.9 + d= 0,ls=0.0,diis 2 -152.8601126379 -2.43D-09 3.97D-07 1.11D-09 532.3 + d= 0,ls=0.0,diis 3 -152.8601126379 -9.86D-12 1.35D-07 1.28D-09 532.7 - Total DFT energy = -152.860112637898 - One electron energy = -282.596217335744 - Coulomb energy = 111.746032066734 - Exchange-Corr. energy = -18.599708416831 - Nuclear repulsion energy = 36.589781047944 + Total DFT energy = -152.860112637908 + One electron energy = -282.596219715515 + Coulomb energy = 111.746033235127 + Exchange-Corr. energy = -18.599708425719 + Nuclear repulsion energy = 36.589782268199 - Numeric. integr. density = 19.999999998613 + Numeric. integr. density = 19.999999998612 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00459747 y = 0.05949559 z = 0.00000000 + x = -0.00459739 y = 0.05949538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207065537072 -0.576753913904 0.000000000000 - -0.576753913904 8.248344744623 0.000000000000 - 0.000000000000 0.000000000000 283.058520711088 - - + 283.207028656178 -0.576734129534 0.000000000000 + -0.576734129534 8.248345896669 0.000000000000 + 0.000000000000 0.000000000000 283.058485515771 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552783 1.52516332 0.00000000 - 2 H 1.0000 0.81490647 1.89701368 0.00000000 - 3 H 1.0000 0.05722824 0.56871163 0.00000000 - + 1 O 8.0000 -0.06552790 1.52516310 0.00000000 + 2 H 1.0000 0.81490631 1.89701366 0.00000000 + 3 H 1.0000 0.05722848 0.56871147 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -98944,26 +523912,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05694326 -1.39170258 0.00000000 - 2 H 1.0000 -0.41142293 -1.72928509 -0.76372644 - 3 H 1.0000 -0.41142293 -1.72928509 0.76372644 - + 1 O 8.0000 0.05694343 -1.39170263 0.00000000 + 2 H 1.0000 -0.41142302 -1.72928486 -0.76372642 + 3 H 1.0000 -0.41142302 -1.72928486 0.76372642 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -98972,12 +523940,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99027,6 +523995,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -99039,7 +524799,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99058,14 +524818,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99078,7 +524838,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99093,7 +524853,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99109,51 +524869,50 @@ task dft optimize - Time after variat. SCF: 3310.9 - Time prior to 1st pass: 3310.9 - Local filesystem for scratch_dir + Time after variat. SCF: 532.8 + Time prior to 1st pass: 532.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147684 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744076 -8.56D+01 4.29D-07 3.93D-09 3311.4 - d= 0,ls=0.0,diis 2 -76.4264744081 -4.34D-10 7.26D-08 5.55D-11 3311.9 + d= 0,ls=0.0,diis 1 -76.4264744081 -8.56D+01 4.30D-07 3.94D-09 532.9 + d= 0,ls=0.0,diis 2 -76.4264744085 -4.34D-10 7.27D-08 5.56D-11 533.1 - Total DFT energy = -76.426474408057 - One electron energy = -123.034190556450 - Coulomb energy = 46.734545186136 - Exchange-Corr. energy = -9.292506454084 - Nuclear repulsion energy = 9.165677416342 + Total DFT energy = -76.426474408508 + One electron energy = -123.034190739054 + Coulomb energy = 46.734545266654 + Exchange-Corr. energy = -9.292506464751 + Nuclear repulsion energy = 9.165677528644 - Numeric. integr. density = 10.000000012400 + Numeric. integr. density = 10.000000012374 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01774803 y = 2.82032254 z = 0.00000000 + x = -0.01774815 y = 2.82032214 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721189118312 -0.873827312000 0.000000000000 - -0.873827312000 2.641378584182 0.000000000000 - 0.000000000000 0.000000000000 6.362567702494 - + 3.721189274265 -0.873826764271 0.000000000000 + -0.873826764271 2.641378251762 0.000000000000 + 0.000000000000 0.000000000000 6.362567526026 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99203,6 +524962,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -99215,7 +525766,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99234,14 +525785,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99256,7 +525807,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99271,7 +525822,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99287,51 +525838,50 @@ task dft optimize - Time after variat. SCF: 3312.0 - Time prior to 1st pass: 3312.0 - Local filesystem for scratch_dir + Time after variat. SCF: 533.2 + Time prior to 1st pass: 533.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147684 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902289 -8.56D+01 5.31D-07 4.89D-09 3315.6 - d= 0,ls=0.0,diis 2 -76.4265902294 -4.94D-10 1.55D-07 2.20D-10 3319.1 + d= 0,ls=0.0,diis 1 -76.4265902294 -8.56D+01 5.31D-07 4.90D-09 533.6 + d= 0,ls=0.0,diis 2 -76.4265902299 -4.94D-10 1.55D-07 2.21D-10 534.0 - Total DFT energy = -76.426590229388 - One electron energy = -123.036035085081 - Coulomb energy = 46.736638500531 - Exchange-Corr. energy = -9.292871061180 - Nuclear repulsion energy = 9.165677416342 + Total DFT energy = -76.426590229863 + One electron energy = -123.036035285754 + Coulomb energy = 46.736638601560 + Exchange-Corr. energy = -9.292871074312 + Nuclear repulsion energy = 9.165677528644 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01774803 y = 2.82032254 z = 0.00000000 + x = -0.01774815 y = 2.82032214 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721189118312 -0.873827312000 0.000000000000 - -0.873827312000 2.641378584182 0.000000000000 - 0.000000000000 0.000000000000 6.362567702494 - + 3.721189274265 -0.873826764271 0.000000000000 + -0.873826764271 2.641378251762 0.000000000000 + 0.000000000000 0.000000000000 6.362567526026 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99381,6 +525931,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -99393,7 +526735,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99412,14 +526754,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99432,7 +526774,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99447,7 +526789,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99463,52 +526805,51 @@ task dft optimize - Time after variat. SCF: 3319.1 - Time prior to 1st pass: 3319.1 - Local filesystem for scratch_dir + Time after variat. SCF: 534.1 + Time prior to 1st pass: 534.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147664 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299929 -8.56D+01 1.25D-06 1.77D-08 3319.7 - d= 0,ls=0.0,diis 2 -76.4265299947 -1.83D-09 1.53D-07 2.98D-10 3320.2 - d= 0,ls=0.0,diis 3 -76.4265299948 -4.14D-11 7.34D-08 1.08D-11 3320.7 + d= 0,ls=0.0,diis 1 -76.4265299930 -8.56D+01 1.25D-06 1.78D-08 534.3 + d= 0,ls=0.0,diis 2 -76.4265299948 -1.83D-09 1.53D-07 2.98D-10 534.4 + d= 0,ls=0.0,diis 3 -76.4265299949 -4.12D-11 7.35D-08 1.08D-11 534.5 - Total DFT energy = -76.426529994786 - One electron energy = -123.077781684441 - Coulomb energy = 46.756286848602 - Exchange-Corr. energy = -9.295089427443 - Nuclear repulsion energy = 9.190054268495 + Total DFT energy = -76.426529994863 + One electron energy = -123.077781535435 + Coulomb energy = 46.756286766304 + Exchange-Corr. energy = -9.295089418544 + Nuclear repulsion energy = 9.190054192812 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00855309 y = -2.70133135 z = 0.00000000 + x = 0.00855336 y = -2.70133139 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926940903769 -1.010724623985 0.000000000000 - -1.010724623985 5.600736766874 0.000000000000 - 0.000000000000 0.000000000000 2.130788100036 - + 4.926939418961 -1.010724344759 0.000000000000 + -1.010724344759 5.600738069934 0.000000000000 + 0.000000000000 0.000000000000 2.130788451819 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99558,6 +526899,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -99570,7 +527703,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99589,14 +527722,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99611,7 +527744,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99626,7 +527759,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99642,116 +527775,115 @@ task dft optimize - Time after variat. SCF: 3320.7 - Time prior to 1st pass: 3320.7 - Local filesystem for scratch_dir + Time after variat. SCF: 534.6 + Time prior to 1st pass: 534.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147664 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409594 -8.56D+01 8.60D-07 1.81D-08 3324.3 - d= 0,ls=0.0,diis 2 -76.4266409614 -1.96D-09 3.61D-07 7.96D-10 3327.8 - d= 0,ls=0.0,diis 3 -76.4266409614 -1.61D-11 1.18D-07 8.62D-10 3331.3 + d= 0,ls=0.0,diis 1 -76.4266409596 -8.56D+01 8.61D-07 1.82D-08 535.1 + d= 0,ls=0.0,diis 2 -76.4266409615 -1.96D-09 3.62D-07 7.96D-10 535.5 + d= 0,ls=0.0,diis 3 -76.4266409615 -1.62D-11 1.18D-07 8.62D-10 535.9 - Total DFT energy = -76.426640961416 - One electron energy = -123.079387661135 - Coulomb energy = 46.758119165460 - Exchange-Corr. energy = -9.295426734237 - Nuclear repulsion energy = 9.190054268495 + Total DFT energy = -76.426640961532 + One electron energy = -123.079387541103 + Coulomb energy = 46.758119116171 + Exchange-Corr. energy = -9.295426729412 + Nuclear repulsion energy = 9.190054192812 - Numeric. integr. density = 10.000000013898 + Numeric. integr. density = 10.000000013915 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00855309 y = -2.70133135 z = 0.00000000 + x = 0.00855336 y = -2.70133139 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926940903769 -1.010724623985 0.000000000000 - -1.010724623985 5.600736766874 0.000000000000 - 0.000000000000 0.000000000000 2.130788100036 + 4.926939418961 -1.010724344759 0.000000000000 + -1.010724344759 5.600738069934 0.000000000000 + 0.000000000000 0.000000000000 2.130788451819 - BSSE error = 0.000115821332 - Supermolecular energy = -152.860112637898 - Corrected energy = -152.859996816567 + BSSE error = 0.000115821354 + Supermolecular energy = -152.860112637908 + Corrected energy = -152.859996816554 Line search: step= 1.00 grad=-1.3D-09 hess= 4.9D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 28 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552783 1.52516332 0.00000000 - 2 H 1.0000 0.81490647 1.89701368 0.00000000 - 3 H 1.0000 0.05722824 0.56871163 0.00000000 - 4 O 8.0000 0.05694326 -1.39170258 0.00000000 - 5 H 1.0000 -0.41142293 -1.72928509 -0.76372644 - 6 H 1.0000 -0.41142293 -1.72928509 0.76372644 - + 1 O 8.0000 -0.06552790 1.52516310 0.00000000 + 2 H 1.0000 0.81490631 1.89701366 0.00000000 + 3 H 1.0000 0.05722848 0.56871147 0.00000000 + 4 O 8.0000 0.05694343 -1.39170263 0.00000000 + 5 H 1.0000 -0.41142302 -1.72928486 -0.76372642 + 6 H 1.0000 -0.41142302 -1.72928486 0.76372642 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897810479 + + Effective nuclear repulsion energy (a.u.) 36.5897822682 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0366374938 0.1414291186 0.0000000000 - + -0.0366362077 0.1414254523 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -99801,6 +527933,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -99814,12 +528738,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -99838,14 +528762,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -99858,7 +528782,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -99873,7 +528797,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -99889,70 +528813,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3331.4 - Time prior to 1st pass: 3331.4 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 536.1 + Time prior to 1st pass: 536.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147664 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126380 -1.89D+02 4.82D-08 1.01D-11 3333.6 - d= 0,ls=0.0,diis 2 -152.8601126380 -3.24D-11 1.15D-08 1.34D-11 3335.7 + d= 0,ls=0.0,diis 1 -152.8601126380 -1.89D+02 4.82D-08 1.01D-11 536.5 + d= 0,ls=0.0,diis 2 -152.8601126380 -2.99D-11 1.15D-08 1.34D-11 536.8 - Total DFT energy = -152.860112638003 - One electron energy = -282.596181871366 - Coulomb energy = 111.745992007619 - Exchange-Corr. energy = -18.599703822201 - Nuclear repulsion energy = 36.589781047944 + Total DFT energy = -152.860112638012 + One electron energy = -282.596184241669 + Coulomb energy = 111.745993165404 + Exchange-Corr. energy = -18.599703829947 + Nuclear repulsion energy = 36.589782268199 - Numeric. integr. density = 19.999999998613 + Numeric. integr. density = 19.999999998612 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00459747 y = 0.05949559 z = 0.00000000 + x = -0.00459739 y = 0.05949538 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207065537072 -0.576753913904 0.000000000000 - -0.576753913904 8.248344744623 0.000000000000 - 0.000000000000 0.000000000000 283.058520711088 + 283.207028656178 -0.576734129534 0.000000000000 + -0.576734129534 8.248345896669 0.000000000000 + 0.000000000000 0.000000000000 283.058485515771 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100001,7 +528924,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -100020,14 +529735,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100040,7 +529755,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100055,7 +529770,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100064,12 +529779,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -100081,39 +529796,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123830 2.882141 0.000000 0.000025 -0.000014 0.000000 + 1 O -0.123830 2.882140 0.000000 0.000025 -0.000014 0.000000 2 H 1.539950 3.584836 0.000000 -0.000005 0.000016 0.000000 3 H 0.108146 1.074709 0.000000 -0.000010 0.000102 0.000000 4 O 0.107607 -2.629937 0.000000 -0.000014 -0.000068 0.000000 5 H -0.777477 -3.267875 -1.443234 0.000002 -0.000018 0.000006 6 H -0.777477 -3.267875 1.443234 0.000002 -0.000018 -0.000006 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 5.99 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 5.99 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552783 1.52516332 0.00000000 - 2 H 1.0000 0.81490647 1.89701368 0.00000000 - 3 H 1.0000 0.05722824 0.56871163 0.00000000 - + 1 O 8.0000 -0.06552790 1.52516310 0.00000000 + 2 H 1.0000 0.81490631 1.89701366 0.00000000 + 3 H 1.0000 0.05722848 0.56871147 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -100122,26 +529837,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05694326 -1.39170258 0.00000000 - 2 H 1.0000 -0.41142293 -1.72928509 -0.76372644 - 3 H 1.0000 -0.41142293 -1.72928509 0.76372644 - + 1 O 8.0000 0.05694343 -1.39170263 0.00000000 + 2 H 1.0000 -0.41142302 -1.72928486 -0.76372642 + 3 H 1.0000 -0.41142302 -1.72928486 0.76372642 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -100150,12 +529865,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100205,6 +529920,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -100217,7 +530724,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -100236,14 +530743,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100256,7 +530763,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100271,7 +530778,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100287,46 +530794,45 @@ task dft optimize - Time after variat. SCF: 3344.9 - Time prior to 1st pass: 3344.9 - Local filesystem for scratch_dir + Time after variat. SCF: 538.5 + Time prior to 1st pass: 538.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147664 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744081 -8.56D+01 2.35D-08 2.09D-12 3345.5 - d= 0,ls=0.0,diis 2 -76.4264744081 -3.98D-13 5.17D-09 1.15D-12 3346.0 + d= 0,ls=0.0,diis 1 -76.4264744085 -8.56D+01 2.36D-08 2.10D-12 538.7 + d= 0,ls=0.0,diis 2 -76.4264744085 -1.99D-13 5.18D-09 1.15D-12 538.8 - Total DFT energy = -76.426474408066 - One electron energy = -123.034189730078 - Coulomb energy = 46.734544250700 - Exchange-Corr. energy = -9.292506345030 - Nuclear repulsion energy = 9.165677416342 + Total DFT energy = -76.426474408517 + One electron energy = -123.034189910406 + Coulomb energy = 46.734544328625 + Exchange-Corr. energy = -9.292506355380 + Nuclear repulsion energy = 9.165677528644 - Numeric. integr. density = 10.000000012399 + Numeric. integr. density = 10.000000012374 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01774803 y = 2.82032254 z = 0.00000000 + x = -0.01774815 y = 2.82032214 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721189118312 -0.873827312000 0.000000000000 - -0.873827312000 2.641378584182 0.000000000000 - 0.000000000000 0.000000000000 6.362567702494 + 3.721189274265 -0.873826764271 0.000000000000 + -0.873826764271 2.641378251762 0.000000000000 + 0.000000000000 0.000000000000 6.362567526026 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100375,7 +530881,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -100394,14 +531692,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100414,7 +531712,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100429,7 +531727,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100438,12 +531736,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -100454,22 +531752,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123830 2.882141 0.000000 0.000450 0.008038 0.000000 + 1 O -0.123830 2.882140 0.000000 0.000450 0.008038 -0.000000 2 H 1.539950 3.584836 0.000000 -0.001035 0.000052 -0.000000 - 3 H 0.108146 1.074709 0.000000 0.000585 -0.008091 -0.000000 - + 3 H 0.108146 1.074709 0.000000 0.000585 -0.008091 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100520,6 +531818,798 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -100531,7 +532621,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -100550,14 +532640,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100572,7 +532662,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100587,7 +532677,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100603,79 +532693,50 @@ task dft optimize - Time after variat. SCF: 3347.6 - Time prior to 1st pass: 3347.6 - Local filesystem for scratch_dir + Time after variat. SCF: 539.3 + Time prior to 1st pass: 539.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147664 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902294 -8.56D+01 1.31D-07 2.73D-10 3351.2 - d= 0,ls=0.0,diis 2 -76.4265902294 1.49D-11 7.93D-08 4.51D-10 3354.7 + d= 0,ls=0.0,diis 1 -76.4265902299 -8.56D+01 1.31D-07 2.74D-10 539.7 + d= 0,ls=0.0,diis 2 -76.4265902298 1.43D-11 7.93D-08 4.52D-10 540.1 - Total DFT energy = -76.426590229375 - One electron energy = -123.036053516171 - Coulomb energy = 46.736659563387 - Exchange-Corr. energy = -9.292873692932 - Nuclear repulsion energy = 9.165677416342 + Total DFT energy = -76.426590229850 + One electron energy = -123.036053729210 + Coulomb energy = 46.736659678536 + Exchange-Corr. energy = -9.292873707820 + Nuclear repulsion energy = 9.165677528644 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01774803 y = 2.82032254 z = 0.00000000 + x = -0.01774815 y = 2.82032214 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721189118312 -0.873827312000 0.000000000000 - -0.873827312000 2.641378584182 0.000000000000 - 0.000000000000 0.000000000000 6.362567702494 + 3.721189274265 -0.873826764271 0.000000000000 + -0.873826764271 2.641378251762 0.000000000000 + 0.000000000000 0.000000000000 6.362567526026 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -100684,14 +532745,834 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -100710,14 +533591,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100732,7 +533613,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100747,7 +533628,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100756,12 +533637,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -100772,25 +533653,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123830 2.882141 0.000000 0.000474 0.008021 0.000000 - 2 H 1.539950 3.584836 0.000000 -0.001050 0.000060 -0.000000 + 1 O -0.123830 2.882140 0.000000 0.000474 0.008021 -0.000000 + 2 H 1.539950 3.584836 0.000000 -0.001050 0.000060 0.000000 3 H 0.108146 1.074709 0.000000 0.000580 -0.008020 -0.000000 - 4 bqO 0.107607 -2.629937 0.000000 -0.000004 -0.000053 -0.000000 + 4 bqO 0.107607 -2.629937 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777477 -3.267875 -1.443234 0.000000 -0.000004 0.000001 6 bqH -0.777477 -3.267875 1.443234 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.42 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.42 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -100840,6 +533721,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -100852,7 +534525,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -100871,14 +534544,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -100891,7 +534564,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -100906,7 +534579,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -100922,46 +534595,45 @@ task dft optimize - Time after variat. SCF: 3369.3 - Time prior to 1st pass: 3369.3 - Local filesystem for scratch_dir + Time after variat. SCF: 541.9 + Time prior to 1st pass: 541.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147664 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299948 -8.56D+01 2.67D-08 2.19D-12 3369.9 - d= 0,ls=0.0,diis 2 -76.4265299948 -2.98D-13 8.22D-09 2.03D-12 3370.4 + d= 0,ls=0.0,diis 1 -76.4265299949 -8.56D+01 2.67D-08 2.19D-12 542.0 + d= 0,ls=0.0,diis 2 -76.4265299949 -4.69D-13 8.22D-09 2.03D-12 542.2 - Total DFT energy = -76.426529994788 - One electron energy = -123.077781034768 - Coulomb energy = 46.756286108974 - Exchange-Corr. energy = -9.295089337489 - Nuclear repulsion energy = 9.190054268495 + Total DFT energy = -76.426529994865 + One electron energy = -123.077780885363 + Coulomb energy = 46.756286026222 + Exchange-Corr. energy = -9.295089328535 + Nuclear repulsion energy = 9.190054192812 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00855309 y = -2.70133135 z = 0.00000000 + x = 0.00855336 y = -2.70133139 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926940903769 -1.010724623985 0.000000000000 - -1.010724623985 5.600736766874 0.000000000000 - 0.000000000000 0.000000000000 2.130788100036 + 4.926939418961 -1.010724344759 0.000000000000 + -1.010724344759 5.600738069934 0.000000000000 + 0.000000000000 0.000000000000 2.130788451819 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101010,7 +534682,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -101029,14 +535493,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101049,7 +535513,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101064,7 +535528,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101073,12 +535537,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -101092,19 +535556,19 @@ task dft optimize 1 O 0.107607 -2.629937 0.000000 0.000166 0.000119 0.000000 2 H -0.777477 -3.267875 -1.443234 -0.000083 -0.000060 -0.001222 3 H -0.777477 -3.267875 1.443234 -0.000083 -0.000060 0.001222 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101154,6 +535618,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -101166,7 +536422,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -101185,14 +536441,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101207,7 +536463,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101222,7 +536478,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101238,46 +536494,45 @@ task dft optimize - Time after variat. SCF: 3372.0 - Time prior to 1st pass: 3372.0 - Local filesystem for scratch_dir + Time after variat. SCF: 542.7 + Time prior to 1st pass: 542.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147664 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409615 -8.56D+01 4.98D-08 8.17D-12 3375.7 - d= 0,ls=0.0,diis 2 -76.4266409615 -4.41D-13 1.18D-08 1.05D-11 3379.1 + d= 0,ls=0.0,diis 1 -76.4266409616 -8.56D+01 4.98D-08 8.18D-12 543.1 + d= 0,ls=0.0,diis 2 -76.4266409616 -3.41D-13 1.18D-08 1.05D-11 543.5 - Total DFT energy = -76.426640961486 - One electron energy = -123.079333432067 - Coulomb energy = 46.758057403146 - Exchange-Corr. energy = -9.295419201059 - Nuclear repulsion energy = 9.190054268495 + Total DFT energy = -76.426640961603 + One electron energy = -123.079333288740 + Coulomb energy = 46.758057327322 + Exchange-Corr. energy = -9.295419192997 + Nuclear repulsion energy = 9.190054192812 - Numeric. integr. density = 10.000000013898 + Numeric. integr. density = 10.000000013914 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00855309 y = -2.70133135 z = 0.00000000 + x = 0.00855336 y = -2.70133139 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.926940903769 -1.010724623985 0.000000000000 - -1.010724623985 5.600736766874 0.000000000000 - 0.000000000000 0.000000000000 2.130788100036 + 4.926939418961 -1.010724344759 0.000000000000 + -1.010724344759 5.600738069934 0.000000000000 + 0.000000000000 0.000000000000 2.130788451819 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101326,7 +536581,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -101345,14 +537392,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101367,7 +537414,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101382,7 +537429,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101391,12 +537438,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -101407,19 +537454,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123830 2.882141 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539950 3.584836 0.000000 0.000010 0.000008 -0.000000 + 1 bqO -0.123830 2.882140 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539950 3.584836 0.000000 0.000010 0.000008 0.000000 3 bqH 0.108146 1.074709 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107607 -2.629937 0.000000 0.000154 0.000116 0.000000 5 H -0.777477 -3.267875 -1.443234 -0.000080 -0.000078 -0.001215 6 H -0.777477 -3.267875 1.443234 -0.000080 -0.000078 0.001215 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.56 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.56 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -101427,24 +537474,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123830 2.882141 0.000000 0.000003 -0.000007 -0.000000 - 2 H 1.539950 3.584836 0.000000 -0.000000 -0.000000 0.000000 + 1 O -0.123830 2.882140 0.000000 0.000003 -0.000007 0.000000 + 2 H 1.539950 3.584836 0.000000 -0.000000 -0.000000 -0.000000 3 H 0.108146 1.074709 0.000000 -0.000003 0.000010 0.000000 - 4 O 0.107607 -2.629937 0.000000 0.000002 -0.000012 -0.000000 + 4 O 0.107607 -2.629937 0.000000 0.000002 -0.000012 0.000000 5 H -0.777477 -3.267875 -1.443234 -0.000001 0.000005 -0.000002 6 H -0.777477 -3.267875 1.443234 -0.000001 0.000005 0.000002 - - - BSSE error = 0.000115821309 - Supermolecular energy = -152.860112638003 - Corrected energy = -152.859996816694 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115821333 + Supermolecular energy = -152.860112638012 + Corrected energy = -152.859996816680 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -152.85999682 3.4D-09 0.00001 0.00000 0.00004 0.00007 3393.8 +@ 28 -152.85999682 3.5D-09 0.00001 0.00000 0.00004 0.00007 545.3 ok ok @@ -101453,7 +537500,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -101461,29 +537508,29 @@ task dft optimize 3 Stretch 3 4 1.96041 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.67801 -0.00000 - 7 Bend 2 1 3 105.58305 0.00000 - 8 Bend 3 4 5 110.65108 -0.00000 - 9 Bend 3 4 6 110.65108 -0.00000 - 10 Bend 5 4 6 105.82438 0.00000 - 11 Torsion 1 3 4 5 58.48337 -0.00000 - 12 Torsion 1 3 4 6 -58.48337 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 6 Bend 1 3 4 172.67799 -0.00000 + 7 Bend 2 1 3 105.58304 0.00000 + 8 Bend 3 4 5 110.65106 -0.00000 + 9 Bend 3 4 6 110.65106 -0.00000 + 10 Bend 5 4 6 105.82437 0.00000 + 11 Torsion 1 3 4 5 58.48336 -0.00000 + 12 Torsion 1 3 4 6 -58.48336 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101533,6 +537580,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -101546,12 +538385,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -101570,14 +538409,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101590,7 +538429,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101605,7 +538444,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101621,90 +538460,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3393.9 - Time prior to 1st pass: 3393.9 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 545.5 + Time prior to 1st pass: 545.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147664 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126331 -1.89D+02 9.01D-07 2.03D-08 3396.1 - d= 0,ls=0.0,diis 2 -152.8601126352 -2.15D-09 3.76D-07 9.96D-10 3398.3 - d= 0,ls=0.0,diis 3 -152.8601126353 -8.84D-12 1.28D-07 1.14D-09 3400.4 + d= 0,ls=0.0,diis 1 -152.8601126331 -1.89D+02 9.02D-07 2.03D-08 545.9 + d= 0,ls=0.0,diis 2 -152.8601126352 -2.14D-09 3.76D-07 9.97D-10 546.2 + d= 0,ls=0.0,diis 3 -152.8601126352 -8.38D-12 1.28D-07 1.15D-09 546.6 - Total DFT energy = -152.860112635253 - One electron energy = -282.596227587631 - Coulomb energy = 111.746042045187 - Exchange-Corr. energy = -18.599708276826 - Nuclear repulsion energy = 36.589781184017 + Total DFT energy = -152.860112635196 + One electron energy = -282.596229838979 + Coulomb energy = 111.746043151118 + Exchange-Corr. energy = -18.599708285208 + Nuclear repulsion energy = 36.589782337872 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 1.1s - Total iterative time = 6.5s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00461564 y = 0.05954058 z = 0.00000000 + x = -0.00461557 y = 0.05954039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207112452780 -0.579700989698 0.000000000000 - -0.579700989698 8.248117431152 0.000000000000 - 0.000000000000 0.000000000000 283.058337033736 - - + 283.207077591633 -0.579682635889 0.000000000000 + -0.579682635889 8.248118497452 0.000000000000 + 0.000000000000 0.000000000000 283.058303745206 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552114 1.52518915 0.00000000 - 2 H 1.0000 0.81492926 1.89700147 0.00000000 - 3 H 1.0000 0.05719507 0.56873186 0.00000000 - + 1 O 8.0000 -0.06552121 1.52518895 0.00000000 + 2 H 1.0000 0.81492912 1.89700144 0.00000000 + 3 H 1.0000 0.05719529 0.56873171 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -101713,26 +538551,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05691346 -1.39167119 0.00000000 - 2 H 1.0000 -0.41140619 -1.72931770 -0.76372659 - 3 H 1.0000 -0.41140619 -1.72931770 0.76372659 - + 1 O 8.0000 0.05691362 -1.39167124 0.00000000 + 2 H 1.0000 -0.41140627 -1.72931749 -0.76372657 + 3 H 1.0000 -0.41140627 -1.72931749 0.76372657 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -101741,12 +538579,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101796,6 +538634,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -101808,7 +539438,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -101827,14 +539457,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -101847,7 +539477,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -101862,7 +539492,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -101878,51 +539508,50 @@ task dft optimize - Time after variat. SCF: 3400.4 - Time prior to 1st pass: 3400.4 - Local filesystem for scratch_dir + Time after variat. SCF: 546.8 + Time prior to 1st pass: 546.8 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147644 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744016 -8.56D+01 4.05D-07 3.51D-09 3401.0 - d= 0,ls=0.0,diis 2 -76.4264744020 -3.87D-10 6.86D-08 4.97D-11 3401.5 + d= 0,ls=0.0,diis 1 -76.4264744019 -8.56D+01 4.06D-07 3.51D-09 546.9 + d= 0,ls=0.0,diis 2 -76.4264744023 -3.87D-10 6.87D-08 4.97D-11 547.0 - Total DFT energy = -76.426474401963 - One electron energy = -123.034186316484 - Coulomb energy = 46.734542974406 - Exchange-Corr. energy = -9.292506201343 - Nuclear repulsion energy = 9.165675141457 + Total DFT energy = -76.426474402316 + One electron energy = -123.034186487381 + Coulomb energy = 46.734543049492 + Exchange-Corr. energy = -9.292506211314 + Nuclear repulsion energy = 9.165675246887 - Numeric. integr. density = 10.000000012265 + Numeric. integr. density = 10.000000012240 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01773791 y = 2.82036674 z = 0.00000000 + x = -0.01773801 y = 2.82036637 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721115587304 -0.873869068810 0.000000000000 - -0.873869068810 2.641455049930 0.000000000000 - 0.000000000000 0.000000000000 6.362570637234 - + 3.721115707565 -0.873868564965 0.000000000000 + -0.873868564965 2.641454763709 0.000000000000 + 0.000000000000 0.000000000000 6.362570471274 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -101972,6 +539601,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -101984,7 +540405,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -102003,14 +540424,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102025,7 +540446,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102040,7 +540461,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102056,51 +540477,87 @@ task dft optimize - Time after variat. SCF: 3401.5 - Time prior to 1st pass: 3401.5 - Local filesystem for scratch_dir + Time after variat. SCF: 547.2 + Time prior to 1st pass: 547.2 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147644 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902236 -8.56D+01 4.99D-07 4.36D-09 3405.1 - d= 0,ls=0.0,diis 2 -76.4265902240 -4.40D-10 1.46D-07 1.95D-10 3408.6 + d= 0,ls=0.0,diis 1 -76.4265902239 -8.56D+01 5.01D-07 4.37D-09 547.6 + d= 0,ls=0.0,diis 2 -76.4265902244 -4.42D-10 1.46D-07 1.95D-10 548.0 - Total DFT energy = -76.426590223996 - One electron energy = -123.036029276620 - Coulomb energy = 46.736634506956 - Exchange-Corr. energy = -9.292870595789 - Nuclear repulsion energy = 9.165675141457 + Total DFT energy = -76.426590224361 + One electron energy = -123.036029464141 + Coulomb energy = 46.736634600925 + Exchange-Corr. energy = -9.292870608032 + Nuclear repulsion energy = 9.165675246887 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01773791 y = 2.82036674 z = 0.00000000 + x = -0.01773801 y = 2.82036637 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721115587304 -0.873869068810 0.000000000000 - -0.873869068810 2.641455049930 0.000000000000 - 0.000000000000 0.000000000000 6.362570637234 - + 3.721115707565 -0.873868564965 0.000000000000 + -0.873868564965 2.641454763709 0.000000000000 + 0.000000000000 0.000000000000 6.362570471274 + NWChem DFT Module ----------------- - - + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102150,6 +540607,761 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -102162,7 +541374,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -102181,14 +541393,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102201,7 +541413,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102216,7 +541428,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102232,52 +541444,51 @@ task dft optimize - Time after variat. SCF: 3408.7 - Time prior to 1st pass: 3408.7 - Local filesystem for scratch_dir + Time after variat. SCF: 548.1 + Time prior to 1st pass: 548.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147633 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299925 -8.56D+01 1.18D-06 1.58D-08 3409.2 - d= 0,ls=0.0,diis 2 -76.4265299942 -1.63D-09 1.44D-07 2.65D-10 3409.7 - d= 0,ls=0.0,diis 3 -76.4265299942 -3.68D-11 6.93D-08 8.73D-12 3410.2 + d= 0,ls=0.0,diis 1 -76.4265299926 -8.56D+01 1.18D-06 1.58D-08 548.2 + d= 0,ls=0.0,diis 2 -76.4265299943 -1.63D-09 1.44D-07 2.65D-10 548.3 + d= 0,ls=0.0,diis 3 -76.4265299943 -3.65D-11 6.94D-08 8.74D-12 548.5 - Total DFT energy = -76.426529994205 - One electron energy = -123.077785876013 - Coulomb energy = 46.756290906665 - Exchange-Corr. energy = -9.295089913966 - Nuclear repulsion energy = 9.190054889108 + Total DFT energy = -76.426529994292 + One electron energy = -123.077785735306 + Coulomb energy = 46.756290829344 + Exchange-Corr. energy = -9.295089905606 + Nuclear repulsion energy = 9.190054817277 - Numeric. integr. density = 10.000000012908 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00850663 y = -2.70128557 z = 0.00000000 + x = 0.00850688 y = -2.70128560 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927218817794 -1.010815816892 0.000000000000 - -1.010815816892 5.600459764132 0.000000000000 - 0.000000000000 0.000000000000 2.130785731730 - + 4.927217460900 -1.010815569676 0.000000000000 + -1.010815569676 5.600460948560 0.000000000000 + 0.000000000000 0.000000000000 2.130786065581 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102327,6 +541538,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -102339,7 +542342,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -102358,14 +542361,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102380,7 +542383,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102395,7 +542398,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102411,116 +542414,115 @@ task dft optimize - Time after variat. SCF: 3410.3 - Time prior to 1st pass: 3410.3 - Local filesystem for scratch_dir + Time after variat. SCF: 548.6 + Time prior to 1st pass: 548.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147633 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409544 -8.56D+01 8.12D-07 1.61D-08 3413.9 - d= 0,ls=0.0,diis 2 -76.4266409562 -1.74D-09 3.43D-07 7.16D-10 3417.4 - d= 0,ls=0.0,diis 3 -76.4266409562 -1.29D-11 1.12D-07 7.78D-10 3420.9 + d= 0,ls=0.0,diis 1 -76.4266409546 -8.56D+01 8.12D-07 1.62D-08 549.0 + d= 0,ls=0.0,diis 2 -76.4266409563 -1.74D-09 3.43D-07 7.16D-10 549.4 + d= 0,ls=0.0,diis 3 -76.4266409563 -1.39D-11 1.12D-07 7.78D-10 549.8 - Total DFT energy = -76.426640956193 - One electron energy = -123.079385700953 - Coulomb energy = 46.758116215957 - Exchange-Corr. energy = -9.295426360304 - Nuclear repulsion energy = 9.190054889108 + Total DFT energy = -76.426640956317 + One electron energy = -123.079385586479 + Coulomb energy = 46.758116168524 + Exchange-Corr. energy = -9.295426355638 + Nuclear repulsion energy = 9.190054817277 - Numeric. integr. density = 10.000000013902 + Numeric. integr. density = 10.000000013919 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00850663 y = -2.70128557 z = 0.00000000 + x = 0.00850688 y = -2.70128560 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927218817794 -1.010815816892 0.000000000000 - -1.010815816892 5.600459764132 0.000000000000 - 0.000000000000 0.000000000000 2.130785731730 + 4.927217460900 -1.010815569676 0.000000000000 + -1.010815569676 5.600460948560 0.000000000000 + 0.000000000000 0.000000000000 2.130786065581 - BSSE error = 0.000115822033 - Supermolecular energy = -152.860112635253 - Corrected energy = -152.859996813220 + BSSE error = 0.000115822046 + Supermolecular energy = -152.860112635196 + Corrected energy = -152.859996813151 Line search: step= 1.00 grad=-1.2D-09 hess= 4.7D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 29 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552114 1.52518915 0.00000000 - 2 H 1.0000 0.81492926 1.89700147 0.00000000 - 3 H 1.0000 0.05719507 0.56873186 0.00000000 - 4 O 8.0000 0.05691346 -1.39167119 0.00000000 - 5 H 1.0000 -0.41140619 -1.72931770 -0.76372659 - 6 H 1.0000 -0.41140619 -1.72931770 0.76372659 - + 1 O 8.0000 -0.06552121 1.52518895 0.00000000 + 2 H 1.0000 0.81492912 1.89700144 0.00000000 + 3 H 1.0000 0.05719529 0.56873171 0.00000000 + 4 O 8.0000 0.05691362 -1.39167124 0.00000000 + 5 H 1.0000 -0.41140627 -1.72931749 -0.76372657 + 6 H 1.0000 -0.41140627 -1.72931749 0.76372657 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897811840 + + Effective nuclear repulsion energy (a.u.) 36.5897823379 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0369431771 0.1421859816 0.0000000000 - + -0.0369419932 0.1421826834 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102528,13 +542530,10 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -102560,11 +542559,806 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that 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that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -102583,12 +543377,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -102607,14 +543401,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102627,7 +543421,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102642,7 +543436,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102658,70 +543452,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3421.0 - Time prior to 1st pass: 3421.0 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 550.1 + Time prior to 1st pass: 550.1 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147633 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126353 -1.89D+02 4.54D-08 8.92D-12 3423.2 - d= 0,ls=0.0,diis 2 -152.8601126353 -9.52D-12 1.08D-08 1.18D-11 3425.4 + d= 0,ls=0.0,diis 1 -152.8601126353 -1.89D+02 4.54D-08 8.92D-12 550.4 + d= 0,ls=0.0,diis 2 -152.8601126353 -5.06D-12 1.08D-08 1.19D-11 550.8 - Total DFT energy = -152.860112635346 - One electron energy = -282.596193507196 - Coulomb energy = 111.746003544859 - Exchange-Corr. energy = -18.599703857026 - Nuclear repulsion energy = 36.589781184017 + Total DFT energy = -152.860112635290 + One electron energy = -282.596195749385 + Coulomb energy = 111.746004640515 + Exchange-Corr. energy = -18.599703864293 + Nuclear repulsion energy = 36.589782337872 - Numeric. integr. density = 19.999999998618 + Numeric. integr. density = 19.999999998617 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00461564 y = 0.05954058 z = 0.00000000 + x = -0.00461557 y = 0.05954039 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207112452780 -0.579700989698 0.000000000000 - -0.579700989698 8.248117431152 0.000000000000 - 0.000000000000 0.000000000000 283.058337033736 + 283.207077591633 -0.579682635889 0.000000000000 + -0.579682635889 8.248118497452 0.000000000000 + 0.000000000000 0.000000000000 283.058303745206 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102770,7 +543563,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -102789,14 +544374,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -102809,7 +544394,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -102824,7 +544409,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -102833,12 +544418,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -102850,39 +544435,39 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123817 2.882190 0.000000 0.000025 -0.000013 0.000000 + 1 O -0.123817 2.882189 0.000000 0.000025 -0.000013 0.000000 2 H 1.539993 3.584813 0.000000 -0.000005 0.000016 0.000000 3 H 0.108083 1.074747 0.000000 -0.000010 0.000102 0.000000 4 O 0.107551 -2.629877 0.000000 -0.000014 -0.000067 0.000000 - 5 H -0.777445 -3.267937 -1.443234 0.000002 -0.000019 0.000006 - 6 H -0.777445 -3.267937 1.443234 0.000002 -0.000019 -0.000006 - + 5 H -0.777445 -3.267936 -1.443234 0.000002 -0.000019 0.000006 + 6 H -0.777445 -3.267936 1.443234 0.000002 -0.000019 -0.000006 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.02 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.02 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06552114 1.52518915 0.00000000 - 2 H 1.0000 0.81492926 1.89700147 0.00000000 - 3 H 1.0000 0.05719507 0.56873186 0.00000000 - + 1 O 8.0000 -0.06552121 1.52518895 0.00000000 + 2 H 1.0000 0.81492912 1.89700144 0.00000000 + 3 H 1.0000 0.05719529 0.56873171 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -102891,26 +544476,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05691346 -1.39167119 0.00000000 - 2 H 1.0000 -0.41140619 -1.72931770 -0.76372659 - 3 H 1.0000 -0.41140619 -1.72931770 0.76372659 - + 1 O 8.0000 0.05691362 -1.39167124 0.00000000 + 2 H 1.0000 -0.41140627 -1.72931749 -0.76372657 + 3 H 1.0000 -0.41140627 -1.72931749 0.76372657 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -102919,12 +544504,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -102974,6 +544559,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -102986,7 +545363,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -103005,14 +545382,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103025,7 +545402,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103040,7 +545417,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103056,46 +545433,45 @@ task dft optimize - Time after variat. SCF: 3434.5 - Time prior to 1st pass: 3434.5 - Local filesystem for scratch_dir + Time after variat. SCF: 552.5 + Time prior to 1st pass: 552.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147633 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264744020 -8.56D+01 2.25D-08 1.97D-12 3435.1 - d= 0,ls=0.0,diis 2 -76.4264744020 -4.26D-13 5.17D-09 1.17D-12 3435.6 + d= 0,ls=0.0,diis 1 -76.4264744023 -8.56D+01 2.25D-08 1.98D-12 552.6 + d= 0,ls=0.0,diis 2 -76.4264744023 -9.95D-14 5.18D-09 1.17D-12 552.7 - Total DFT energy = -76.426474401972 - One electron energy = -123.034185461723 - Coulomb energy = 46.734542006557 - Exchange-Corr. energy = -9.292506088262 - Nuclear repulsion energy = 9.165675141457 + Total DFT energy = -76.426474402324 + One electron energy = -123.034185630232 + Coulomb energy = 46.734542078920 + Exchange-Corr. energy = -9.292506097899 + Nuclear repulsion energy = 9.165675246887 - Numeric. integr. density = 10.000000012265 + Numeric. integr. density = 10.000000012240 - Total iterative time = 1.0s + Total iterative time = 0.2s center of mass -------------- - x = -0.01773791 y = 2.82036674 z = 0.00000000 + x = -0.01773801 y = 2.82036637 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721115587304 -0.873869068810 0.000000000000 - -0.873869068810 2.641455049930 0.000000000000 - 0.000000000000 0.000000000000 6.362570637234 + 3.721115707565 -0.873868564965 0.000000000000 + -0.873868564965 2.641454763709 0.000000000000 + 0.000000000000 0.000000000000 6.362570471274 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103144,7 +545520,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -103163,14 +546331,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103183,7 +546351,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103198,7 +546366,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103207,12 +546375,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -103223,22 +546391,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123817 2.882190 0.000000 0.000450 0.008039 -0.000000 + 1 O -0.123817 2.882189 0.000000 0.000450 0.008039 -0.000000 2 H 1.539993 3.584813 0.000000 -0.001035 0.000052 -0.000000 3 H 0.108083 1.074747 0.000000 0.000585 -0.008091 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103288,6 +546456,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -103300,7 +547260,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -103319,14 +547279,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103341,7 +547301,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103356,7 +547316,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103372,46 +547332,45 @@ task dft optimize - Time after variat. SCF: 3437.2 - Time prior to 1st pass: 3437.2 - Local filesystem for scratch_dir + Time after variat. SCF: 553.3 + Time prior to 1st pass: 553.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147633 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902240 -8.56D+01 1.23D-07 2.41D-10 3440.8 - d= 0,ls=0.0,diis 2 -76.4265902240 1.19D-11 7.44D-08 3.98D-10 3444.3 + d= 0,ls=0.0,diis 1 -76.4265902244 -8.56D+01 1.23D-07 2.41D-10 553.7 + d= 0,ls=0.0,diis 2 -76.4265902243 1.24D-11 7.45D-08 3.98D-10 554.1 - Total DFT energy = -76.426590223986 - One electron energy = -123.036046621184 - Coulomb energy = 46.736654328388 - Exchange-Corr. energy = -9.292873072647 - Nuclear repulsion energy = 9.165675141457 + Total DFT energy = -76.426590224349 + One electron energy = -123.036046819816 + Coulomb energy = 46.736654435045 + Exchange-Corr. energy = -9.292873086465 + Nuclear repulsion energy = 9.165675246887 - Numeric. integr. density = 10.000000013487 + Numeric. integr. density = 10.000000013498 - Total iterative time = 7.2s + Total iterative time = 0.8s center of mass -------------- - x = -0.01773791 y = 2.82036674 z = 0.00000000 + x = -0.01773801 y = 2.82036637 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721115587304 -0.873869068810 0.000000000000 - -0.873869068810 2.641455049930 0.000000000000 - 0.000000000000 0.000000000000 6.362570637234 + 3.721115707565 -0.873868564965 0.000000000000 + -0.873868564965 2.641454763709 0.000000000000 + 0.000000000000 0.000000000000 6.362570471274 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103460,7 +547419,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -103479,14 +548230,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103501,7 +548252,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103516,7 +548267,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103525,12 +548276,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -103541,25 +548292,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123817 2.882190 0.000000 0.000474 0.008022 0.000000 - 2 H 1.539993 3.584813 0.000000 -0.001050 0.000060 -0.000000 + 1 O -0.123817 2.882189 0.000000 0.000474 0.008022 -0.000000 + 2 H 1.539993 3.584813 0.000000 -0.001050 0.000060 0.000000 3 H 0.108083 1.074747 0.000000 0.000580 -0.008020 -0.000000 - 4 bqO 0.107551 -2.629877 0.000000 -0.000004 -0.000053 -0.000000 - 5 bqH -0.777445 -3.267937 -1.443234 0.000000 -0.000004 0.000001 - 6 bqH -0.777445 -3.267937 1.443234 0.000000 -0.000004 -0.000001 - + 4 bqO 0.107551 -2.629877 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777445 -3.267936 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777445 -3.267936 1.443234 0.000000 -0.000004 -0.000001 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.43 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.43 | + | WALL | 0.01 | 0.74 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103609,6 +548360,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -103621,7 +549164,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -103640,14 +549183,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103660,7 +549203,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103675,7 +549218,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103691,46 +549234,45 @@ task dft optimize - Time after variat. SCF: 3459.0 - Time prior to 1st pass: 3459.0 - Local filesystem for scratch_dir + Time after variat. SCF: 555.9 + Time prior to 1st pass: 555.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147633 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299942 -8.56D+01 2.33D-08 1.02D-12 3459.6 - d= 0,ls=0.0,diis 2 -76.4265299942 -2.27D-13 7.28D-09 2.54D-13 3460.1 + d= 0,ls=0.0,diis 1 -76.4265299943 -8.56D+01 2.33D-08 1.03D-12 556.0 + d= 0,ls=0.0,diis 2 -76.4265299943 -2.70D-13 7.28D-09 2.53D-13 556.1 - Total DFT energy = -76.426529994210 - One electron energy = -123.077786106560 - Coulomb energy = 46.756291169076 - Exchange-Corr. energy = -9.295089945834 - Nuclear repulsion energy = 9.190054889108 + Total DFT energy = -76.426529994294 + One electron energy = -123.077785965670 + Coulomb energy = 46.756291091546 + Exchange-Corr. energy = -9.295089937446 + Nuclear repulsion energy = 9.190054817277 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.3s center of mass -------------- - x = 0.00850663 y = -2.70128557 z = 0.00000000 + x = 0.00850688 y = -2.70128560 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927218817794 -1.010815816892 0.000000000000 - -1.010815816892 5.600459764132 0.000000000000 - 0.000000000000 0.000000000000 2.130785731730 + 4.927217460900 -1.010815569676 0.000000000000 + -1.010815569676 5.600460948560 0.000000000000 + 0.000000000000 0.000000000000 2.130786065581 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103779,7 +549321,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -103798,14 +550132,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103818,7 +550152,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103833,7 +550167,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -103842,12 +550176,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -103859,21 +550193,21 @@ task dft optimize atom coordinates gradient x y z x y z 1 O 0.107551 -2.629877 0.000000 0.000165 0.000119 0.000000 - 2 H -0.777445 -3.267937 -1.443234 -0.000083 -0.000060 -0.001222 - 3 H -0.777445 -3.267937 1.443234 -0.000083 -0.000060 0.001222 - + 2 H -0.777445 -3.267936 -1.443234 -0.000083 -0.000060 -0.001222 + 3 H -0.777445 -3.267936 1.443234 -0.000083 -0.000060 0.001222 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -103923,6 +550257,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -103935,7 +551061,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -103954,14 +551080,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -103976,7 +551102,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -103991,7 +551117,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104007,46 +551133,45 @@ task dft optimize - Time after variat. SCF: 3461.7 - Time prior to 1st pass: 3461.7 - Local filesystem for scratch_dir + Time after variat. SCF: 556.7 + Time prior to 1st pass: 556.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147633 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409563 -8.56D+01 4.68D-08 7.19D-12 3465.3 - d= 0,ls=0.0,diis 2 -76.4266409563 7.39D-13 1.10D-08 9.19D-12 3468.8 + d= 0,ls=0.0,diis 1 -76.4266409564 -8.56D+01 4.68D-08 7.20D-12 557.1 + d= 0,ls=0.0,diis 2 -76.4266409564 -1.14D-13 1.11D-08 9.20D-12 557.5 - Total DFT energy = -76.426640956257 - One electron energy = -123.079334075102 - Coulomb energy = 46.758057418473 - Exchange-Corr. energy = -9.295419188736 - Nuclear repulsion energy = 9.190054889108 + Total DFT energy = -76.426640956380 + One electron energy = -123.079333938904 + Coulomb energy = 46.758057346298 + Exchange-Corr. energy = -9.295419181051 + Nuclear repulsion energy = 9.190054817277 - Numeric. integr. density = 10.000000013902 + Numeric. integr. density = 10.000000013919 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = 0.00850663 y = -2.70128557 z = 0.00000000 + x = 0.00850688 y = -2.70128560 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927218817794 -1.010815816892 0.000000000000 - -1.010815816892 5.600459764132 0.000000000000 - 0.000000000000 0.000000000000 2.130785731730 + 4.927217460900 -1.010815569676 0.000000000000 + -1.010815569676 5.600460948560 0.000000000000 + 0.000000000000 0.000000000000 2.130786065581 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104095,7 +551220,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -104114,14 +552031,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104136,7 +552053,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104151,7 +552068,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104160,12 +552077,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -104176,19 +552093,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123817 2.882190 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.539993 3.584813 0.000000 0.000010 0.000008 -0.000000 + 1 bqO -0.123817 2.882189 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.539993 3.584813 0.000000 0.000010 0.000008 0.000000 3 bqH 0.108083 1.074747 0.000000 -0.000002 0.000021 -0.000000 4 O 0.107551 -2.629877 0.000000 0.000154 0.000116 0.000000 - 5 H -0.777445 -3.267937 -1.443234 -0.000080 -0.000078 -0.001214 - 6 H -0.777445 -3.267937 1.443234 -0.000080 -0.000078 0.001214 - + 5 H -0.777445 -3.267936 -1.443234 -0.000080 -0.000078 -0.001214 + 6 H -0.777445 -3.267936 1.443234 -0.000080 -0.000078 0.001214 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.54 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.54 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -104196,24 +552113,24 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123817 2.882190 0.000000 0.000003 -0.000007 -0.000000 - 2 H 1.539993 3.584813 0.000000 -0.000000 -0.000000 0.000000 + 1 O -0.123817 2.882189 0.000000 0.000003 -0.000007 0.000000 + 2 H 1.539993 3.584813 0.000000 -0.000000 -0.000000 -0.000000 3 H 0.108083 1.074747 0.000000 -0.000003 0.000010 0.000000 - 4 O 0.107551 -2.629877 0.000000 0.000002 -0.000011 -0.000000 - 5 H -0.777445 -3.267937 -1.443234 -0.000001 0.000004 -0.000002 - 6 H -0.777445 -3.267937 1.443234 -0.000001 0.000004 0.000002 - - + 4 O 0.107551 -2.629877 0.000000 0.000002 -0.000011 0.000000 + 5 H -0.777445 -3.267936 -1.443234 -0.000001 0.000004 -0.000002 + 6 H -0.777445 -3.267936 1.443234 -0.000001 0.000004 0.000002 - BSSE error = 0.000115822014 - Supermolecular energy = -152.860112635346 - Corrected energy = -152.859996813332 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115822026 + Supermolecular energy = -152.860112635290 + Corrected energy = -152.859996813265 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -152.85999681 3.4D-09 0.00001 0.00000 0.00004 0.00006 3483.5 +@ 29 -152.85999681 3.4D-09 0.00001 0.00000 0.00004 0.00006 559.2 ok ok ok @@ -104222,7 +552139,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 @@ -104230,29 +552147,29 @@ task dft optimize 3 Stretch 3 4 1.96040 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.68050 -0.00000 - 7 Bend 2 1 3 105.58296 0.00000 - 8 Bend 3 4 5 110.65512 -0.00000 - 9 Bend 3 4 6 110.65512 -0.00000 + 6 Bend 1 3 4 172.68048 -0.00000 + 7 Bend 2 1 3 105.58295 0.00000 + 8 Bend 3 4 5 110.65511 -0.00000 + 9 Bend 3 4 6 110.65511 -0.00000 10 Bend 5 4 6 105.82442 0.00000 - 11 Torsion 1 3 4 5 58.48588 -0.00000 - 12 Torsion 1 3 4 6 -58.48588 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - + 11 Torsion 1 3 4 5 58.48587 -0.00000 + 12 Torsion 1 3 4 6 -58.48587 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + BSSE Energy Correction ---------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104287,6 +552204,8 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104299,6 +552218,796 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 @@ -104315,12 +553024,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -104339,14 +553048,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104359,7 +553068,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104374,7 +553083,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104390,90 +553099,89 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3483.6 - Time prior to 1st pass: 3483.6 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 559.4 + Time prior to 1st pass: 559.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147633 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126306 -1.89D+02 8.56D-07 1.84D-08 3485.8 - d= 0,ls=0.0,diis 2 -152.8601126326 -1.96D-09 3.55D-07 8.92D-10 3488.0 - d= 0,ls=0.0,diis 3 -152.8601126326 -8.47D-12 1.21D-07 1.02D-09 3490.2 + d= 0,ls=0.0,diis 1 -152.8601126307 -1.89D+02 8.57D-07 1.84D-08 559.7 + d= 0,ls=0.0,diis 2 -152.8601126326 -1.94D-09 3.56D-07 8.93D-10 560.1 + d= 0,ls=0.0,diis 3 -152.8601126327 -7.36D-12 1.21D-07 1.03D-09 560.4 - Total DFT energy = -152.860112632583 - One electron energy = -282.596235922437 - Coulomb energy = 111.746049961142 - Exchange-Corr. energy = -18.599708176441 - Nuclear repulsion energy = 36.589781505153 + Total DFT energy = -152.860112632654 + One electron energy = -282.596238057269 + Coulomb energy = 111.746051010071 + Exchange-Corr. energy = -18.599708184398 + Nuclear repulsion energy = 36.589782598941 - Numeric. integr. density = 19.999999998613 + Numeric. integr. density = 19.999999998611 + + Total iterative time = 1.1s - Total iterative time = 6.6s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00463288 y = 0.05958332 z = 0.00000000 + x = -0.00463282 y = 0.05958314 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207210724905 -0.582501198585 0.000000000000 - -0.582501198585 8.247899907192 0.000000000000 - 0.000000000000 0.000000000000 283.058218446788 - - + 283.207177713984 -0.582484170917 0.000000000000 + -0.582484170917 8.247900892982 0.000000000000 + 0.000000000000 0.000000000000 283.058186903899 + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06551477 1.52521385 0.00000000 - 2 H 1.0000 0.81495104 1.89698980 0.00000000 - 3 H 1.0000 0.05716334 0.56875127 0.00000000 - + 1 O 8.0000 -0.06551483 1.52521366 0.00000000 + 2 H 1.0000 0.81495091 1.89698977 0.00000000 + 3 H 1.0000 0.05716353 0.56875114 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -104482,26 +553190,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05688516 -1.39164154 0.00000000 - 2 H 1.0000 -0.41139025 -1.72934876 -0.76372656 - 3 H 1.0000 -0.41139025 -1.72934876 0.76372656 - + 1 O 8.0000 0.05688530 -1.39164157 0.00000000 + 2 H 1.0000 -0.41139032 -1.72934856 -0.76372654 + 3 H 1.0000 -0.41139032 -1.72934856 0.76372654 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -104510,12 +553218,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104565,6 +553273,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -104577,7 +554077,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -104596,14 +554096,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104616,7 +554116,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104631,7 +554131,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104647,51 +554147,50 @@ task dft optimize - Time after variat. SCF: 3490.2 - Time prior to 1st pass: 3490.2 - Local filesystem for scratch_dir + Time after variat. SCF: 560.6 + Time prior to 1st pass: 560.6 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147613 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264743968 -8.56D+01 3.88D-07 3.21D-09 3490.7 - d= 0,ls=0.0,diis 2 -76.4264743971 -3.54D-10 6.56D-08 4.53D-11 3491.2 + d= 0,ls=0.0,diis 1 -76.4264743972 -8.56D+01 3.88D-07 3.21D-09 560.7 + d= 0,ls=0.0,diis 2 -76.4264743975 -3.54D-10 6.56D-08 4.53D-11 560.8 - Total DFT energy = -76.426474397139 - One electron energy = -123.034182944978 - Coulomb energy = 46.734541295473 - Exchange-Corr. energy = -9.292506012747 - Nuclear repulsion energy = 9.165673265113 + Total DFT energy = -76.426474397550 + One electron energy = -123.034183106618 + Coulomb energy = 46.734541366562 + Exchange-Corr. energy = -9.292506022195 + Nuclear repulsion energy = 9.165673364702 - Numeric. integr. density = 10.000000012109 + Numeric. integr. density = 10.000000012086 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01772826 y = 2.82040901 z = 0.00000000 + x = -0.01772836 y = 2.82040867 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721044841245 -0.873909031464 0.000000000000 - -0.873909031464 2.641528180780 0.000000000000 - 0.000000000000 0.000000000000 6.362573022025 - + 3.721044928810 -0.873908567275 0.000000000000 + -0.873908567275 2.641527936233 0.000000000000 + 0.000000000000 0.000000000000 6.362572865043 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104741,6 +554240,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -104753,7 +555044,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -104772,14 +555063,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104794,7 +555085,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104809,7 +555100,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -104825,51 +555116,50 @@ task dft optimize - Time after variat. SCF: 3491.3 - Time prior to 1st pass: 3491.3 - Local filesystem for scratch_dir + Time after variat. SCF: 561.0 + Time prior to 1st pass: 561.0 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147613 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902194 -8.56D+01 4.76D-07 3.98D-09 3494.9 - d= 0,ls=0.0,diis 2 -76.4265902198 -4.03D-10 1.39D-07 1.79D-10 3498.4 + d= 0,ls=0.0,diis 1 -76.4265902198 -8.56D+01 4.76D-07 3.99D-09 561.4 + d= 0,ls=0.0,diis 2 -76.4265902202 -4.03D-10 1.40D-07 1.79D-10 561.8 - Total DFT energy = -76.426590219806 - One electron energy = -123.036024829559 - Coulomb energy = 46.736631606169 - Exchange-Corr. energy = -9.292870261528 - Nuclear repulsion energy = 9.165673265113 + Total DFT energy = -76.426590220234 + One electron energy = -123.036025006079 + Coulomb energy = 46.736631694149 + Exchange-Corr. energy = -9.292870273006 + Nuclear repulsion energy = 9.165673364702 - Numeric. integr. density = 10.000000013489 + Numeric. integr. density = 10.000000013499 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01772826 y = 2.82040901 z = 0.00000000 + x = -0.01772836 y = 2.82040867 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721044841245 -0.873909031464 0.000000000000 - -0.873909031464 2.641528180780 0.000000000000 - 0.000000000000 0.000000000000 6.362573022025 - + 3.721044928810 -0.873908567275 0.000000000000 + -0.873908567275 2.641527936233 0.000000000000 + 0.000000000000 0.000000000000 6.362572865043 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -104919,6 +555209,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -104931,7 +556013,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -104950,14 +556032,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -104970,7 +556052,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -104985,7 +556067,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105001,52 +556083,51 @@ task dft optimize - Time after variat. SCF: 3498.4 - Time prior to 1st pass: 3498.4 - Local filesystem for scratch_dir + Time after variat. SCF: 561.9 + Time prior to 1st pass: 561.9 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147593 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299930 -8.56D+01 1.12D-06 1.42D-08 3499.0 - d= 0,ls=0.0,diis 2 -76.4265299944 -1.46D-09 1.37D-07 2.39D-10 3499.5 - d= 0,ls=0.0,diis 3 -76.4265299945 -3.26D-11 6.57D-08 8.67D-12 3500.0 + d= 0,ls=0.0,diis 1 -76.4265299931 -8.56D+01 1.12D-06 1.42D-08 562.1 + d= 0,ls=0.0,diis 2 -76.4265299946 -1.47D-09 1.37D-07 2.39D-10 562.2 + d= 0,ls=0.0,diis 3 -76.4265299946 -3.33D-11 6.58D-08 8.68D-12 562.3 - Total DFT energy = -76.426529994471 - One electron energy = -123.077787376345 - Coulomb energy = 46.756289898572 - Exchange-Corr. energy = -9.295089783457 - Nuclear repulsion energy = 9.190057266759 + Total DFT energy = -76.426529994594 + One electron energy = -123.077787242655 + Coulomb energy = 46.756289824609 + Exchange-Corr. energy = -9.295089775463 + Nuclear repulsion energy = 9.190057198914 - Numeric. integr. density = 10.000000012912 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.6s + Total iterative time = 0.4s center of mass -------------- - x = 0.00846250 y = -2.70124237 z = 0.00000000 + x = 0.00846273 y = -2.70124238 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927480579222 -1.010902038220 0.000000000000 - -1.010902038220 5.600194500591 0.000000000000 - 0.000000000000 0.000000000000 2.130782894504 - + 4.927479339645 -1.010901820389 0.000000000000 + -1.010901820389 5.600195575146 0.000000000000 + 0.000000000000 0.000000000000 2.130783211724 + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105096,6 +556177,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -105108,7 +556981,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -105127,14 +557000,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105149,7 +557022,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105164,7 +557037,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105180,116 +557053,115 @@ task dft optimize - Time after variat. SCF: 3500.1 - Time prior to 1st pass: 3500.1 - Local filesystem for scratch_dir + Time after variat. SCF: 562.4 + Time prior to 1st pass: 562.4 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147593 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409504 -8.56D+01 7.70D-07 1.45D-08 3503.7 - d= 0,ls=0.0,diis 2 -76.4266409520 -1.57D-09 3.23D-07 6.37D-10 3507.2 - d= 0,ls=0.0,diis 3 -76.4266409520 -1.44D-11 1.05D-07 6.89D-10 3510.7 + d= 0,ls=0.0,diis 1 -76.4266409506 -8.56D+01 7.71D-07 1.46D-08 562.9 + d= 0,ls=0.0,diis 2 -76.4266409522 -1.57D-09 3.23D-07 6.37D-10 563.3 + d= 0,ls=0.0,diis 3 -76.4266409522 -1.34D-11 1.05D-07 6.90D-10 563.6 - Total DFT energy = -76.426640952025 - One electron energy = -123.079386445904 - Coulomb energy = 46.758114344647 - Exchange-Corr. energy = -9.295426117527 - Nuclear repulsion energy = 9.190057266759 + Total DFT energy = -76.426640952184 + One electron energy = -123.079386337015 + Coulomb energy = 46.758114298941 + Exchange-Corr. energy = -9.295426113025 + Nuclear repulsion energy = 9.190057198914 - Numeric. integr. density = 10.000000013903 + Numeric. integr. density = 10.000000013919 - Total iterative time = 10.6s + Total iterative time = 1.2s center of mass -------------- - x = 0.00846250 y = -2.70124237 z = 0.00000000 + x = 0.00846273 y = -2.70124238 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927480579222 -1.010902038220 0.000000000000 - -1.010902038220 5.600194500591 0.000000000000 - 0.000000000000 0.000000000000 2.130782894504 + 4.927479339645 -1.010901820389 0.000000000000 + -1.010901820389 5.600195575146 0.000000000000 + 0.000000000000 0.000000000000 2.130783211724 - BSSE error = 0.000115822667 - Supermolecular energy = -152.860112632583 - Corrected energy = -152.859996809917 + BSSE error = 0.000115822684 + Supermolecular energy = -152.860112632654 + Corrected energy = -152.859996809970 Line search: - step= 1.00 grad=-1.1D-09 hess= 4.5D-09 energy= -152.859997 mode=accept + step= 1.00 grad=-1.1D-09 hess= 4.4D-09 energy= -152.859997 mode=accept new step= 1.00 predicted energy= -152.859997 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 -------- Step 30 -------- - - + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06551477 1.52521385 0.00000000 - 2 H 1.0000 0.81495104 1.89698980 0.00000000 - 3 H 1.0000 0.05716334 0.56875127 0.00000000 - 4 O 8.0000 0.05688516 -1.39164154 0.00000000 - 5 H 1.0000 -0.41139025 -1.72934876 -0.76372656 - 6 H 1.0000 -0.41139025 -1.72934876 0.76372656 - + 1 O 8.0000 -0.06551483 1.52521366 0.00000000 + 2 H 1.0000 0.81495091 1.89698977 0.00000000 + 3 H 1.0000 0.05716353 0.56875114 0.00000000 + 4 O 8.0000 0.05688530 -1.39164157 0.00000000 + 5 H 1.0000 -0.41139032 -1.72934856 -0.76372654 + 6 H 1.0000 -0.41139032 -1.72934856 0.76372654 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897815052 + + Effective nuclear repulsion energy (a.u.) 36.5897825989 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0372332794 0.1429050285 0.0000000000 - + -0.0372321914 0.1429020666 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - + + + BSSE Correction to Energy Gradient ---------------------------------- - - - + + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105340,6 +557212,798 @@ task dft optimize + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types @@ -105352,12 +558016,12 @@ task dft optimize Symmetry analysis of basis -------------------------- - + a' 115 a" 69 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -105376,14 +558040,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105396,7 +558060,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105411,7 +558075,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105427,70 +558091,69 @@ task dft optimize - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a" 6 a' 7 a' 8 a' 9 a' 10 a" 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" 20 a' - - Time after variat. SCF: 3510.8 - Time prior to 1st pass: 3510.8 - Local filesystem for scratch_dir - Grid_pts file = ./w2_mbk.gridpts.0 + Time after variat. SCF: 563.9 + Time prior to 1st pass: 563.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. recs in file = 3147593 + Max. records in memory = 5 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.31 25309764 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -152.8601126327 -1.89D+02 4.32D-08 8.09D-12 3513.0 - d= 0,ls=0.0,diis 2 -152.8601126327 1.25D-11 1.03D-08 1.08D-11 3515.1 + d= 0,ls=0.0,diis 1 -152.8601126327 -1.89D+02 4.32D-08 8.10D-12 564.3 + d= 0,ls=0.0,diis 2 -152.8601126327 -2.61D-11 1.03D-08 1.08D-11 564.6 - Total DFT energy = -152.860112632671 - One electron energy = -282.596204336818 - Coulomb energy = 111.746014285396 - Exchange-Corr. energy = -18.599704086402 - Nuclear repulsion energy = 36.589781505153 + Total DFT energy = -152.860112632738 + One electron energy = -282.596206463262 + Coulomb energy = 111.746015324923 + Exchange-Corr. energy = -18.599704093341 + Nuclear repulsion energy = 36.589782598941 - Numeric. integr. density = 19.999999998612 + Numeric. integr. density = 19.999999998611 + + Total iterative time = 0.7s - Total iterative time = 4.4s - Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a' 8.0 8.0 a" 2.0 2.0 - + center of mass -------------- - x = -0.00463288 y = 0.05958332 z = 0.00000000 + x = -0.00463282 y = 0.05958314 z = 0.00000000 moments of inertia (a.u.) ------------------ - 283.207210724905 -0.582501198585 0.000000000000 - -0.582501198585 8.247899907192 0.000000000000 - 0.000000000000 0.000000000000 283.058218446788 + 283.207177713984 -0.582484170917 0.000000000000 + -0.582484170917 8.247900892982 0.000000000000 + 0.000000000000 0.000000000000 283.058186903899 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105501,13 +558164,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 - - - **** WARNING Zero Coefficient **** on atom " O" - angular momentum value: 0 standard basis set name: "aug-pc-2" - input line that generated warning: - 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -105525,7 +558182,7 @@ task dft optimize **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: - 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 **** WARNING Zero Coefficient **** on atom " O" @@ -105534,12 +558191,810 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -105558,14 +559013,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105578,7 +559033,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105593,7 +559048,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105602,12 +559057,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -105622,36 +559077,36 @@ task dft optimize 1 O -0.123805 2.882236 0.000000 0.000025 -0.000013 0.000000 2 H 1.540034 3.584791 0.000000 -0.000005 0.000016 0.000000 3 H 0.108023 1.074784 0.000000 -0.000009 0.000101 0.000000 - 4 O 0.107497 -2.629821 0.000000 -0.000014 -0.000067 0.000000 + 4 O 0.107498 -2.629821 0.000000 -0.000014 -0.000067 0.000000 5 H -0.777415 -3.267995 -1.443234 0.000002 -0.000019 0.000006 6 H -0.777415 -3.267995 1.443234 0.000002 -0.000019 -0.000006 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 6.03 | + | CPU | 0.01 | 0.69 | ---------------------------------------- - | WALL | 0.01 | 6.03 | + | WALL | 0.01 | 0.69 | ---------------------------------------- - - + + Geometry "first" -> " " ---------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06551477 1.52521385 0.00000000 - 2 H 1.0000 0.81495104 1.89698980 0.00000000 - 3 H 1.0000 0.05716334 0.56875127 0.00000000 - + 1 O 8.0000 -0.06551483 1.52521366 0.00000000 + 2 H 1.0000 0.81495091 1.89698977 0.00000000 + 3 H 1.0000 0.05716353 0.56875114 0.00000000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -105660,26 +559115,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - - + + + Geometry "second" -> " " ------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.05688516 -1.39164154 0.00000000 - 2 H 1.0000 -0.41139025 -1.72934876 -0.76372656 - 3 H 1.0000 -0.41139025 -1.72934876 0.76372656 - + 1 O 8.0000 0.05688530 -1.39164157 0.00000000 + 2 H 1.0000 -0.41139032 -1.72934856 -0.76372654 + 3 H 1.0000 -0.41139032 -1.72934856 0.76372654 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 0.0000000000 @@ -105688,12 +559143,12 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - + + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105743,6 +559198,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -105755,7 +560002,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -105774,14 +560021,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105794,7 +560041,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105809,7 +560056,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105825,46 +560072,45 @@ task dft optimize - Time after variat. SCF: 3524.4 - Time prior to 1st pass: 3524.4 - Local filesystem for scratch_dir + Time after variat. SCF: 566.3 + Time prior to 1st pass: 566.3 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147593 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4264743971 -8.56D+01 2.13D-08 1.71D-12 3524.9 - d= 0,ls=0.0,diis 2 -76.4264743971 -4.26D-13 4.67D-09 9.37D-13 3525.4 + d= 0,ls=0.0,diis 1 -76.4264743976 -8.56D+01 2.13D-08 1.71D-12 566.4 + d= 0,ls=0.0,diis 2 -76.4264743976 -3.27D-13 4.68D-09 9.41D-13 566.5 - Total DFT energy = -76.426474397146 - One electron energy = -123.034182198225 - Coulomb energy = 46.734540450186 - Exchange-Corr. energy = -9.292505914221 - Nuclear repulsion energy = 9.165673265113 + Total DFT energy = -76.426474397558 + One electron energy = -123.034182357936 + Coulomb energy = 46.734540519078 + Exchange-Corr. energy = -9.292505923402 + Nuclear repulsion energy = 9.165673364702 - Numeric. integr. density = 10.000000012109 + Numeric. integr. density = 10.000000012086 - Total iterative time = 1.0s + Total iterative time = 0.3s center of mass -------------- - x = -0.01772826 y = 2.82040901 z = 0.00000000 + x = -0.01772836 y = 2.82040867 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721044841245 -0.873909031464 0.000000000000 - -0.873909031464 2.641528180780 0.000000000000 - 0.000000000000 0.000000000000 6.362573022025 + 3.721044928810 -0.873908567275 0.000000000000 + -0.873908567275 2.641527936233 0.000000000000 + 0.000000000000 0.000000000000 6.362572865043 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -105913,7 +560159,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -105932,14 +560970,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -105952,7 +560990,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -105967,7 +561005,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -105976,12 +561014,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -105995,19 +561033,19 @@ task dft optimize 1 O -0.123805 2.882236 0.000000 0.000450 0.008039 -0.000000 2 H 1.540034 3.584791 0.000000 -0.001035 0.000052 -0.000000 3 H 0.108023 1.074784 0.000000 0.000585 -0.008091 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106057,6 +561095,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -106069,7 +561899,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -106088,14 +561918,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106110,7 +561940,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106125,7 +561955,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106141,46 +561971,45 @@ task dft optimize - Time after variat. SCF: 3527.1 - Time prior to 1st pass: 3527.1 - Local filesystem for scratch_dir + Time after variat. SCF: 567.1 + Time prior to 1st pass: 567.1 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147593 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265902198 -8.56D+01 1.18D-07 2.22D-10 3530.7 - d= 0,ls=0.0,diis 2 -76.4265902198 1.03D-11 7.14D-08 3.66D-10 3534.2 + d= 0,ls=0.0,diis 1 -76.4265902202 -8.56D+01 1.18D-07 2.22D-10 567.5 + d= 0,ls=0.0,diis 2 -76.4265902202 1.16D-11 7.15D-08 3.66D-10 567.9 - Total DFT energy = -76.426590219796 - One electron energy = -123.036041445670 - Coulomb energy = 46.736650594755 - Exchange-Corr. energy = -9.292872633994 - Nuclear repulsion energy = 9.165673265113 + Total DFT energy = -76.426590220223 + One electron energy = -123.036041632316 + Coulomb energy = 46.736650694304 + Exchange-Corr. energy = -9.292872646913 + Nuclear repulsion energy = 9.165673364702 - Numeric. integr. density = 10.000000013489 + Numeric. integr. density = 10.000000013499 - Total iterative time = 7.1s + Total iterative time = 0.8s center of mass -------------- - x = -0.01772826 y = 2.82040901 z = 0.00000000 + x = -0.01772836 y = 2.82040867 z = 0.00000000 moments of inertia (a.u.) ------------------ - 3.721044841245 -0.873909031464 0.000000000000 - -0.873909031464 2.641528180780 0.000000000000 - 0.000000000000 0.000000000000 6.362573022025 + 3.721044928810 -0.873908567275 0.000000000000 + -0.873908567275 2.641527936233 0.000000000000 + 0.000000000000 0.000000000000 6.362572865043 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106229,7 +562058,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -106248,14 +562869,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106270,7 +562891,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106285,7 +562906,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106294,12 +562915,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -106310,25 +562931,25 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123805 2.882236 0.000000 0.000474 0.008022 0.000000 - 2 H 1.540034 3.584791 0.000000 -0.001050 0.000060 -0.000000 + 1 O -0.123805 2.882236 0.000000 0.000474 0.008022 -0.000000 + 2 H 1.540034 3.584791 0.000000 -0.001050 0.000060 0.000000 3 H 0.108023 1.074784 0.000000 0.000580 -0.008020 -0.000000 - 4 bqO 0.107497 -2.629821 0.000000 -0.000004 -0.000053 -0.000000 + 4 bqO 0.107498 -2.629821 0.000000 -0.000004 -0.000053 0.000000 5 bqH -0.777415 -3.267995 -1.443234 0.000000 -0.000004 0.000001 6 bqH -0.777415 -3.267995 1.443234 0.000000 -0.000004 -0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.41 | + | CPU | 0.01 | 0.73 | ---------------------------------------- - | WALL | 0.01 | 8.41 | + | WALL | 0.01 | 0.73 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106378,6 +562999,798 @@ task dft optimize 242: 0.167180E+01 0.000000E+00 0.209400E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ @@ -106390,7 +563803,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -106409,14 +563822,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106429,7 +563842,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106444,7 +563857,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106460,46 +563873,45 @@ task dft optimize - Time after variat. SCF: 3548.9 - Time prior to 1st pass: 3548.9 - Local filesystem for scratch_dir + Time after variat. SCF: 569.7 + Time prior to 1st pass: 569.7 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 41 Max. recs in file = 3147593 + Max. records in memory = 4 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.71 25707044 - Stack Space remaining (MW): 26.21 26213804 + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4265299945 -8.56D+01 2.39D-08 1.75D-12 3549.4 - d= 0,ls=0.0,diis 2 -76.4265299945 -3.98D-13 7.35D-09 1.63D-12 3549.9 + d= 0,ls=0.0,diis 1 -76.4265299946 -8.56D+01 2.39D-08 1.75D-12 569.8 + d= 0,ls=0.0,diis 2 -76.4265299946 -1.56D-13 7.36D-09 1.63D-12 570.0 - Total DFT energy = -76.426529994470 - One electron energy = -123.077786794750 - Coulomb energy = 46.756289236450 - Exchange-Corr. energy = -9.295089702929 - Nuclear repulsion energy = 9.190057266759 + Total DFT energy = -76.426529994596 + One electron energy = -123.077786660691 + Coulomb energy = 46.756289162067 + Exchange-Corr. energy = -9.295089694886 + Nuclear repulsion energy = 9.190057198914 - Numeric. integr. density = 10.000000012907 + Numeric. integr. density = 10.000000012911 - Total iterative time = 1.1s + Total iterative time = 0.2s center of mass -------------- - x = 0.00846250 y = -2.70124237 z = 0.00000000 + x = 0.00846273 y = -2.70124238 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927480579222 -1.010902038220 0.000000000000 - -1.010902038220 5.600194500591 0.000000000000 - 0.000000000000 0.000000000000 2.130782894504 + 4.927479339645 -1.010901820389 0.000000000000 + -1.010901820389 5.600195575146 0.000000000000 + 0.000000000000 0.000000000000 2.130783211724 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106548,7 +563960,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information ------------------- SCF calculation type: DFT @@ -106567,14 +564771,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106587,7 +564791,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 300 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106602,7 +564806,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106611,12 +564815,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -106627,22 +564831,22 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O 0.107497 -2.629821 0.000000 0.000165 0.000119 0.000000 + 1 O 0.107498 -2.629821 0.000000 0.000165 0.000119 0.000000 2 H -0.777415 -3.267995 -1.443234 -0.000083 -0.000060 -0.001221 3 H -0.777415 -3.267995 1.443234 -0.000083 -0.000060 0.001221 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.63 | + | CPU | 0.00 | 0.06 | ---------------------------------------- - | WALL | 0.00 | 0.63 | + | WALL | 0.00 | 0.06 | ---------------------------------------- - + NWChem DFT Module ----------------- - - + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106686,6 +564890,798 @@ task dft optimize 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" input line that generated warning: @@ -106704,7 +565700,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -106723,14 +565719,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106745,7 +565741,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106760,7 +565756,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106776,46 +565772,45 @@ task dft optimize - Time after variat. SCF: 3551.6 - Time prior to 1st pass: 3551.6 - Local filesystem for scratch_dir + Time after variat. SCF: 570.5 + Time prior to 1st pass: 570.5 - Grid_pts file = ./w2_mbk.gridpts.0 + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 80 Max. recs in file = 3147593 + Max. records in memory = 6 Max. recs in file = 14475008 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.23 25225236 - Stack Space remaining (MW): 26.21 26213308 + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -76.4266409521 -8.56D+01 4.46D-08 6.57D-12 3555.2 - d= 0,ls=0.0,diis 2 -76.4266409521 -9.09D-13 1.06D-08 8.42D-12 3558.6 + d= 0,ls=0.0,diis 1 -76.4266409522 -8.56D+01 4.46D-08 6.57D-12 570.9 + d= 0,ls=0.0,diis 2 -76.4266409522 -7.25D-13 1.06D-08 8.43D-12 571.3 - Total DFT energy = -76.426640952080 - One electron energy = -123.079337966834 - Coulomb energy = 46.758059131088 - Exchange-Corr. energy = -9.295419383094 - Nuclear repulsion energy = 9.190057266759 + Total DFT energy = -76.426640952241 + One electron energy = -123.079337838107 + Coulomb energy = 46.758059062786 + Exchange-Corr. energy = -9.295419375834 + Nuclear repulsion energy = 9.190057198914 - Numeric. integr. density = 10.000000013903 + Numeric. integr. density = 10.000000013919 - Total iterative time = 7.1s + Total iterative time = 0.9s center of mass -------------- - x = 0.00846250 y = -2.70124237 z = 0.00000000 + x = 0.00846273 y = -2.70124238 z = 0.00000000 moments of inertia (a.u.) ------------------ - 4.927480579222 -1.010902038220 0.000000000000 - -1.010902038220 5.600194500591 0.000000000000 - 0.000000000000 0.000000000000 2.130782894504 + 4.927479339645 -1.010901820389 0.000000000000 + -1.010901820389 5.600195575146 0.000000000000 + 0.000000000000 0.000000000000 2.130783211724 **** WARNING Zero Coefficient **** on atom " O" angular momentum value: 0 standard basis set name: "aug-pc-2" @@ -106864,7 +565859,799 @@ task dft optimize input line that generated warning: 242: 0.167180E+01 0.000000E+00 0.209400E+00 - + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + General Information ------------------- SCF calculation type: DFT @@ -106883,14 +566670,14 @@ task dft optimize Convergence on energy requested: 1.00D-09 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Using LibXC version 7.0.0 Hartree-Fock (Exact) Exchange 0.420 gga_c_bmk 1.000 hyb_mgga_x_bmk 1.000 - + Grid Information ---------------- Grid used for XC integration: xfine @@ -106905,7 +566692,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 600 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -106920,7 +566707,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-12 @@ -106929,12 +566716,12 @@ task dft optimize XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-14 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -106945,19 +566732,19 @@ task dft optimize atom coordinates gradient x y z x y z - 1 bqO -0.123805 2.882236 0.000000 -0.000002 0.000011 -0.000000 - 2 bqH 1.540034 3.584791 0.000000 0.000010 0.000008 -0.000000 + 1 bqO -0.123805 2.882236 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.540034 3.584791 0.000000 0.000010 0.000008 0.000000 3 bqH 0.108023 1.074784 0.000000 -0.000002 0.000021 -0.000000 - 4 O 0.107497 -2.629821 0.000000 0.000153 0.000116 0.000000 + 4 O 0.107498 -2.629821 0.000000 0.000153 0.000116 0.000000 5 H -0.777415 -3.267995 -1.443234 -0.000080 -0.000078 -0.001214 6 H -0.777415 -3.267995 1.443234 -0.000080 -0.000078 0.001214 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 8.52 | + | CPU | 0.01 | 0.74 | ---------------------------------------- - | WALL | 0.01 | 8.52 | + | WALL | 0.01 | 0.74 | ---------------------------------------- @@ -106965,24 +566752,14663 @@ task dft optimize atom coordinates gradient x y z x y z - 1 O -0.123805 2.882236 0.000000 0.000003 -0.000007 -0.000000 - 2 H 1.540034 3.584791 0.000000 -0.000000 -0.000000 0.000000 + 1 O -0.123805 2.882236 0.000000 0.000003 -0.000007 0.000000 + 2 H 1.540034 3.584791 0.000000 -0.000000 -0.000000 -0.000000 3 H 0.108023 1.074784 0.000000 -0.000003 0.000009 0.000000 - 4 O 0.107497 -2.629821 0.000000 0.000002 -0.000011 -0.000000 + 4 O 0.107498 -2.629821 0.000000 0.000002 -0.000011 0.000000 5 H -0.777415 -3.267995 -1.443234 -0.000001 0.000004 -0.000002 6 H -0.777415 -3.267995 1.443234 -0.000001 0.000004 0.000002 - - - BSSE error = 0.000115822649 - Supermolecular energy = -152.860112632671 - Corrected energy = -152.859996810021 - no constraints, skipping 0.000000000000000E+000 + + BSSE error = 0.000115822665 + Supermolecular energy = -152.860112632738 + Corrected energy = -152.859996810073 + + no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -152.85999681 3.3D-09 0.00001 0.00000 0.00004 0.00006 3573.3 +@ 30 -152.85999681 3.2D-09 0.00001 0.00000 0.00004 0.00006 573.1 + ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95574 -0.00000 + 2 Stretch 1 3 0.96430 -0.00001 + 3 Stretch 3 4 1.96039 0.00000 + 4 Stretch 4 5 0.95740 0.00000 + 5 Stretch 4 6 0.95740 0.00000 + 6 Bend 1 3 4 172.68287 -0.00000 + 7 Bend 2 1 3 105.58287 0.00000 + 8 Bend 3 4 5 110.65895 -0.00000 + 9 Bend 3 4 6 110.65895 -0.00000 + 10 Bend 5 4 6 105.82445 0.00000 + 11 Torsion 1 3 4 5 58.48825 -0.00000 + 12 Torsion 1 3 4 6 -58.48825 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + BSSE Energy Correction + ---------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 573.3 + Time prior to 1st pass: 573.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.20 133196156 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126284 -1.89D+02 8.09D-07 1.63D-08 573.7 + d= 0,ls=0.0,diis 2 -152.8601126302 -1.76D-09 3.37D-07 8.00D-10 574.0 + d= 0,ls=0.0,diis 3 -152.8601126302 -7.22D-12 1.15D-07 9.20D-10 574.4 + + + Total DFT energy = -152.860112630189 + One electron energy = -282.596246863627 + Coulomb energy = 111.746059744148 + Exchange-Corr. energy = -18.599708058819 + Nuclear repulsion energy = 36.589782548109 + + Numeric. integr. density = 19.999999998613 + + Total iterative time = 1.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00464905 y = 0.05962351 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207225336973 -0.585117931426 0.000000000000 + -0.585117931426 8.247698046660 0.000000000000 + 0.000000000000 0.000000000000 283.058028779087 + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06550884 1.52523687 0.00000000 + 2 H 1.0000 0.81497145 1.89697862 0.00000000 + 3 H 1.0000 0.05713353 0.56876929 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05685867 -1.39161344 0.00000000 + 2 H 1.0000 -0.41137527 -1.72937773 -0.76372667 + 3 H 1.0000 -0.41137527 -1.72937773 0.76372667 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 574.5 + Time prior to 1st pass: 574.5 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264743917 -8.56D+01 3.66D-07 2.86D-09 574.7 + d= 0,ls=0.0,diis 2 -76.4264743921 -3.16D-10 6.20D-08 4.05D-11 574.8 + + + Total DFT energy = -76.426474392057 + One electron energy = -123.034179277660 + Coulomb energy = 46.734539370369 + Exchange-Corr. energy = -9.292505794185 + Nuclear repulsion energy = 9.165671309419 + + Numeric. integr. density = 10.000000012058 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01771931 y = 2.82044836 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.720978514068 -0.873946243131 0.000000000000 + -0.873946243131 2.641597001269 0.000000000000 + 0.000000000000 0.000000000000 6.362575515336 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 574.9 + Time prior to 1st pass: 574.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902150 -8.56D+01 4.48D-07 3.55D-09 575.4 + d= 0,ls=0.0,diis 2 -76.4265902154 -3.59D-10 1.31D-07 1.58D-10 575.8 + + + Total DFT energy = -76.426590215363 + One electron energy = -123.036019756846 + Coulomb energy = 46.736628084473 + Exchange-Corr. energy = -9.292869852409 + Nuclear repulsion energy = 9.165671309419 + + Numeric. integr. density = 10.000000013499 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01771931 y = 2.82044836 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.720978514068 -0.873946243131 0.000000000000 + -0.873946243131 2.641597001269 0.000000000000 + 0.000000000000 0.000000000000 6.362575515336 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 575.9 + Time prior to 1st pass: 575.9 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299928 -8.56D+01 1.06D-06 1.27D-08 576.0 + d= 0,ls=0.0,diis 2 -76.4265299941 -1.30D-09 1.29D-07 2.12D-10 576.1 + d= 0,ls=0.0,diis 3 -76.4265299941 -2.93D-11 6.21D-08 7.00D-12 576.2 + + + Total DFT energy = -76.426529994085 + One electron energy = -123.077790987634 + Coulomb energy = 46.756293454081 + Exchange-Corr. energy = -9.295090210659 + Nuclear repulsion energy = 9.190057750127 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 0.4s + + + + center of mass + -------------- + x = 0.00842122 y = -2.70120134 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927728225711 -1.010983359354 0.000000000000 + -1.010983359354 5.599947492448 0.000000000000 + 0.000000000000 0.000000000000 2.130781113613 + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 576.4 + Time prior to 1st pass: 576.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133258236 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409461 -8.56D+01 7.28D-07 1.29D-08 576.8 + d= 0,ls=0.0,diis 2 -76.4266409475 -1.40D-09 3.07D-07 5.73D-10 577.2 + d= 0,ls=0.0,diis 3 -76.4266409475 -1.14D-11 1.00D-07 6.23D-10 577.6 + + + Total DFT energy = -76.426640947518 + One electron energy = -123.079384578098 + Coulomb energy = 46.758111658837 + Exchange-Corr. energy = -9.295425778384 + Nuclear repulsion energy = 9.190057750127 + + Numeric. integr. density = 10.000000013921 + + Total iterative time = 1.2s + + + + center of mass + -------------- + x = 0.00842122 y = -2.70120134 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927728225711 -1.010983359354 0.000000000000 + -1.010983359354 5.599947492448 0.000000000000 + 0.000000000000 0.000000000000 2.130781113613 + + BSSE error = 0.000115823306 + Supermolecular energy = -152.860112630189 + Corrected energy = -152.859996806882 + + Line search: + step= 1.00 grad=-9.5D-10 hess= 4.1D-09 energy= -152.859997 mode=accept + new step= 1.00 predicted energy= -152.859997 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 31 + -------- + + + Geometry "geometry" -> "w2" + --------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06550884 1.52523687 0.00000000 + 2 H 1.0000 0.81497145 1.89697862 0.00000000 + 3 H 1.0000 0.05713353 0.56876929 0.00000000 + 4 O 8.0000 0.05685867 -1.39161344 0.00000000 + 5 H 1.0000 -0.41137527 -1.72937773 -0.76372667 + 6 H 1.0000 -0.41137527 -1.72937773 0.76372667 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.5897825481 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0375052327 0.1435811769 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + BSSE Correction to Energy Gradient + ---------------------------------- + + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + input line that generated warning: + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Symmetry analysis of basis + -------------------------- + + a' 115 + a" 69 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" 20 a' + + Time after variat. SCF: 577.8 + Time prior to 1st pass: 577.8 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.20 133196860 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8601126302 -1.89D+02 4.07D-08 7.18D-12 578.2 + d= 0,ls=0.0,diis 2 -152.8601126303 -3.82D-11 9.70D-09 9.55D-12 578.5 + + + Total DFT energy = -152.860112630264 + One electron energy = -282.596216492926 + Coulomb energy = 111.746025436593 + Exchange-Corr. energy = -18.599704122040 + Nuclear repulsion energy = 36.589782548109 + + Numeric. integr. density = 19.999999998613 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00464905 y = 0.05962351 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 283.207225336973 -0.585117931426 0.000000000000 + -0.585117931426 8.247698046660 0.000000000000 + 0.000000000000 0.000000000000 283.058028779087 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 500 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123794 2.882280 0.000000 0.000025 -0.000012 0.000000 + 2 H 1.540073 3.584770 0.000000 -0.000004 0.000016 0.000000 + 3 H 0.107967 1.074818 0.000000 -0.000009 0.000101 0.000000 + 4 O 0.107447 -2.629768 0.000000 -0.000014 -0.000066 0.000000 + 5 H -0.777387 -3.268050 -1.443234 0.000002 -0.000019 0.000006 + 6 H -0.777387 -3.268050 1.443234 0.000002 -0.000019 -0.000006 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.69 | + ---------------------------------------- + | WALL | 0.01 | 0.69 | + ---------------------------------------- + + + Geometry "first" -> " " + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06550884 1.52523687 0.00000000 + 2 H 1.0000 0.81497145 1.89697862 0.00000000 + 3 H 1.0000 0.05713353 0.56876929 0.00000000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + + Geometry "second" -> " " + ------------------------------ + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.05685867 -1.39161344 0.00000000 + 2 H 1.0000 -0.41137527 -1.72937773 -0.76372667 + 3 H 1.0000 -0.41137527 -1.72937773 0.76372667 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 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value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 580.2 + Time prior to 1st pass: 580.3 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4264743921 -8.56D+01 2.03D-08 1.61D-12 580.4 + d= 0,ls=0.0,diis 2 -76.4264743921 2.84D-14 4.67D-09 9.51D-13 580.5 + + + Total DFT energy = -76.426474392063 + One electron energy = -123.034178505537 + Coulomb energy = 46.734538496103 + Exchange-Corr. energy = -9.292505692048 + Nuclear repulsion energy = 9.165671309419 + + Numeric. integr. density = 10.000000012058 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = -0.01771931 y = 2.82044836 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.720978514068 -0.873946243131 0.000000000000 + -0.873946243131 2.641597001269 0.000000000000 + 0.000000000000 0.000000000000 6.362575515336 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: 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name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular 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angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123794 2.882280 0.000000 0.000450 0.008040 -0.000000 + 2 H 1.540073 3.584770 0.000000 -0.001035 0.000052 -0.000000 + 3 H 0.107967 1.074818 0.000000 0.000585 -0.008092 0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 581.0 + Time prior to 1st pass: 581.0 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265902154 -8.56D+01 1.11D-07 1.96D-10 581.4 + d= 0,ls=0.0,diis 2 -76.4265902154 1.01D-11 6.71D-08 3.23D-10 581.8 + + + Total DFT energy = -76.426590215354 + One electron energy = -123.036035396897 + Coulomb energy = 46.736645957858 + Exchange-Corr. energy = -9.292872085734 + Nuclear repulsion energy = 9.165671309419 + + Numeric. integr. density = 10.000000013499 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = -0.01771931 y = 2.82044836 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.720978514068 -0.873946243131 0.000000000000 + -0.873946243131 2.641597001269 0.000000000000 + 0.000000000000 0.000000000000 6.362575515336 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: 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momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123794 2.882280 0.000000 0.000474 0.008022 -0.000000 + 2 H 1.540073 3.584770 0.000000 -0.001050 0.000060 0.000000 + 3 H 0.107967 1.074818 0.000000 0.000580 -0.008021 -0.000000 + 4 bqO 0.107447 -2.629768 0.000000 -0.000004 -0.000053 0.000000 + 5 bqH -0.777387 -3.268050 -1.443234 0.000000 -0.000004 0.000001 + 6 bqH -0.777387 -3.268050 1.443234 0.000000 -0.000004 -0.000001 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.74 | + ---------------------------------------- + | WALL | 0.01 | 0.74 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 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242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + **** WARNING Zero Coefficient **** on atom " O" + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + **** WARNING Zero Coefficient **** on atom " O" + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + input line that generated warning: + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 583.6 + Time prior to 1st pass: 583.6 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 4 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.29 133286220 + Stack Space remaining (MW): 142.64 142642556 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4265299941 -8.56D+01 2.09D-08 8.22D-13 583.8 + d= 0,ls=0.0,diis 2 -76.4265299941 5.40D-13 6.52D-09 2.03D-13 583.9 + + + Total DFT energy = -76.426529994087 + One electron energy = -123.077791193977 + Coulomb energy = 46.756293688943 + Exchange-Corr. energy = -9.295090239180 + Nuclear repulsion energy = 9.190057750127 + + Numeric. integr. density = 10.000000012911 + + Total iterative time = 0.3s + + + + center of mass + -------------- + x = 0.00842122 y = -2.70120134 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927728225711 -1.010983359354 0.000000000000 + -1.010983359354 5.599947492448 0.000000000000 + 0.000000000000 0.000000000000 2.130781113613 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 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0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 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235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated 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line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + 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O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on 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**** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + **** WARNING Zero Coefficient **** on atom " O" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + angular momentum value: 0 standard basis set name: "aug-pc-2" + + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 92 + number of shells: 32 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 100 12.0 1454 + H 0.35 100 14.0 1202 + Grid pruning is: on + Number of quadrature shells: 300 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.107447 -2.629768 0.000000 0.000165 0.000119 0.000000 + 2 H -0.777387 -3.268050 -1.443234 -0.000083 -0.000060 -0.001221 + 3 H -0.777387 -3.268050 1.443234 -0.000083 -0.000060 0.001221 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.06 | + ---------------------------------------- + | WALL | 0.00 | 0.06 | + ---------------------------------------- + + NWChem DFT Module + ----------------- + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH aug-pc-2 9 23 4s3p2d + bqO aug-pc-2 14 46 5s4p3d2f + O aug-pc-2 14 46 5s4p3d2f + H aug-pc-2 9 23 4s3p2d + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + Forcing the number of linearly dependent vectors to be 0 + + Loading old vectors from job with title : + + + + Time after variat. SCF: 584.4 + Time prior to 1st pass: 584.4 + + Grid_pts file = /big_scratch/w2_mbk.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 6 Max. recs in file = 14475008 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 133.26 133259100 + Stack Space remaining (MW): 142.64 142642052 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4266409476 -8.56D+01 4.19D-08 5.78D-12 584.8 + d= 0,ls=0.0,diis 2 -76.4266409476 -7.11D-14 9.90D-09 7.39D-12 585.3 + + + Total DFT energy = -76.426640947568 + One electron energy = -123.079338403511 + Coulomb energy = 46.758059069879 + Exchange-Corr. energy = -9.295419364064 + Nuclear repulsion energy = 9.190057750127 + + Numeric. integr. density = 10.000000013921 + + Total iterative time = 0.8s + + + + center of mass + -------------- + x = 0.00842122 y = -2.70120134 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 4.927728225711 -1.010983359354 0.000000000000 + -1.010983359354 5.599947492448 0.000000000000 + 0.000000000000 0.000000000000 2.130781113613 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + input line that generated warning: + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 235: 0.147820E+05 0.535190E-03 0.000000E+00 + + + **** WARNING Zero Coefficient **** on atom " O" + angular momentum value: 0 standard basis set name: "aug-pc-2" + input line that generated warning: + 242: 0.167180E+01 0.000000E+00 0.209400E+00 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 184 + number of shells: 64 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Using LibXC version 7.0.0 + Hartree-Fock (Exact) Exchange 0.420 + gga_c_bmk 1.000 + hyb_mgga_x_bmk 1.000 + + Grid Information + ---------------- + Grid used for XC integration: xfine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 100 16.0 1454 + bqH 0.35 100 18.0 1202 + O 0.60 100 16.0 1454 + H 0.35 100 18.0 1202 + Grid pruning is: on + Number of quadrature shells: 600 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-14 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 bqO -0.123794 2.882280 0.000000 -0.000002 0.000011 0.000000 + 2 bqH 1.540073 3.584770 0.000000 0.000010 0.000008 0.000000 + 3 bqH 0.107967 1.074818 0.000000 -0.000002 0.000021 -0.000000 + 4 O 0.107447 -2.629768 0.000000 0.000153 0.000116 0.000000 + 5 H -0.777387 -3.268050 -1.443234 -0.000080 -0.000078 -0.001214 + 6 H -0.777387 -3.268050 1.443234 -0.000080 -0.000078 0.001214 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 0.74 | + ---------------------------------------- + | WALL | 0.01 | 0.74 | + ---------------------------------------- + + + dft BSSE ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O -0.123794 2.882280 0.000000 0.000003 -0.000006 0.000000 + 2 H 1.540073 3.584770 0.000000 -0.000000 -0.000000 -0.000000 + 3 H 0.107967 1.074818 0.000000 -0.000002 0.000009 0.000000 + 4 O 0.107447 -2.629768 0.000000 0.000002 -0.000010 0.000000 + 5 H -0.777387 -3.268050 -1.443234 -0.000001 0.000004 -0.000002 + 6 H -0.777387 -3.268050 1.443234 -0.000001 0.000004 0.000002 + + + + BSSE error = 0.000115823291 + Supermolecular energy = -152.860112630264 + Corrected energy = -152.859996806973 + + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 31 -152.85999681 3.1D-09 0.00001 0.00000 0.00003 0.00006 587.0 ok ok ok ok @@ -106991,23 +581417,23 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 2 Stretch 1 3 0.96430 -0.00001 - 3 Stretch 3 4 1.96039 0.00000 + 3 Stretch 3 4 1.96038 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.68289 -0.00000 - 7 Bend 2 1 3 105.58288 0.00000 - 8 Bend 3 4 5 110.65896 -0.00000 - 9 Bend 3 4 6 110.65896 -0.00000 - 10 Bend 5 4 6 105.82446 0.00000 - 11 Torsion 1 3 4 5 58.48826 -0.00000 - 12 Torsion 1 3 4 6 -58.48826 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - + 6 Bend 1 3 4 172.68513 -0.00000 + 7 Bend 2 1 3 105.58280 0.00000 + 8 Bend 3 4 5 110.66256 -0.00000 + 9 Bend 3 4 6 110.66256 -0.00000 + 10 Bend 5 4 6 105.82449 0.00000 + 11 Torsion 1 3 4 5 58.49050 -0.00000 + 12 Torsion 1 3 4 6 -58.49050 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + ---------------------- Optimization converged @@ -107016,7 +581442,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -152.85999681 3.3D-09 0.00001 0.00000 0.00004 0.00006 3573.3 +@ 31 -152.85999681 3.1D-09 0.00001 0.00000 0.00003 0.00006 587.0 ok ok ok ok @@ -107025,93 +581451,93 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 -0.00000 2 Stretch 1 3 0.96430 -0.00001 - 3 Stretch 3 4 1.96039 0.00000 + 3 Stretch 3 4 1.96038 0.00000 4 Stretch 4 5 0.95740 0.00000 5 Stretch 4 6 0.95740 0.00000 - 6 Bend 1 3 4 172.68289 -0.00000 - 7 Bend 2 1 3 105.58288 0.00000 - 8 Bend 3 4 5 110.65896 -0.00000 - 9 Bend 3 4 6 110.65896 -0.00000 - 10 Bend 5 4 6 105.82446 0.00000 - 11 Torsion 1 3 4 5 58.48826 -0.00000 - 12 Torsion 1 3 4 6 -58.48826 0.00000 - 13 Torsion 2 1 3 4 180.00000 -0.00000 - - - + 6 Bend 1 3 4 172.68513 -0.00000 + 7 Bend 2 1 3 105.58280 0.00000 + 8 Bend 3 4 5 110.66256 -0.00000 + 9 Bend 3 4 6 110.66256 -0.00000 + 10 Bend 5 4 6 105.82449 0.00000 + 11 Torsion 1 3 4 5 58.49050 -0.00000 + 12 Torsion 1 3 4 6 -58.49050 0.00000 + 13 Torsion 2 1 3 4 180.00000 0.00000 + + + Geometry "geometry" -> "w2" --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 -0.06551477 1.52521385 0.00000000 - 2 H 1.0000 0.81495104 1.89698980 0.00000000 - 3 H 1.0000 0.05716334 0.56875127 0.00000000 - 4 O 8.0000 0.05688516 -1.39164154 0.00000000 - 5 H 1.0000 -0.41139025 -1.72934876 -0.76372656 - 6 H 1.0000 -0.41139025 -1.72934876 0.76372656 - + 1 O 8.0000 -0.06550884 1.52523687 0.00000000 + 2 H 1.0000 0.81497145 1.89697862 0.00000000 + 3 H 1.0000 0.05713353 0.56876929 0.00000000 + 4 O 8.0000 0.05685867 -1.39161344 0.00000000 + 5 H 1.0000 -0.41137527 -1.72937773 -0.76372667 + 6 H 1.0000 -0.41137527 -1.72937773 0.76372667 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 36.5897815052 + + Effective nuclear repulsion energy (a.u.) 36.5897825481 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0372332794 0.1429050285 0.0000000000 - + -0.0375052327 0.1435811769 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.95574 0.00000 2 Stretch 1 3 0.96430 -0.00010 - 3 Stretch 3 4 1.96039 0.00435 + 3 Stretch 3 4 1.96038 0.00434 4 Stretch 4 5 0.95740 -0.00002 5 Stretch 4 6 0.95740 -0.00002 - 6 Bend 1 3 4 172.68289 0.23681 - 7 Bend 2 1 3 105.58288 -0.00254 - 8 Bend 3 4 5 110.65896 0.34058 - 9 Bend 3 4 6 110.65896 0.34058 - 10 Bend 5 4 6 105.82446 0.00046 - 11 Torsion 1 3 4 5 58.48826 0.20702 - 12 Torsion 1 3 4 6 -58.48826 -0.20702 + 6 Bend 1 3 4 172.68513 0.23904 + 7 Bend 2 1 3 105.58280 -0.00261 + 8 Bend 3 4 5 110.66256 0.34418 + 9 Bend 3 4 6 110.66256 0.34418 + 10 Bend 5 4 6 105.82449 0.00049 + 11 Torsion 1 3 4 5 58.49050 0.20925 + 12 Torsion 1 3 4 6 -58.49050 -0.20925 13 Torsion 2 1 3 4 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -107141,13 +581567,13 @@ task dft optimize - Task times cpu: 2945.0s wall: 2945.0s - - + Task times cpu: 466.8s wall: 466.8s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -107161,18 +581587,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 66 + maximum number of blocks 26 66 current total bytes 0 0 - maximum total bytes 7912728 58777832 - maximum total K-bytes 7913 58778 - maximum total M-bytes 8 59 - - + maximum total bytes 75575848 58640152 + maximum total K-bytes 75576 58641 + maximum total M-bytes 76 59 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -107198,7 +581624,7 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez, @@ -107222,4 +581648,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 3573.3s wall: 3573.3s + Total times cpu: 587.2s wall: 587.2s diff --git a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out index 91950f1a05..12e8008745 100644 --- a/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out +++ b/QA/tests/metagga_li4h4_1_m05_0/metagga_li4h4_1_m05_0.out @@ -85,9 +85,9 @@ task dft frequencies hostname = mica program = /data/edo/nwchem/nwchem_libstdcpp-error/bin/LINUX64/nwchem - date = Mon Dec 22 15:47:19 2025 + date = Tue Jan 27 11:04:19 2026 - compiled = Mon_Dec_22_14:15:38_2025 + compiled = Mon_Jan_26_20:52:02_2026 source = /data/edo/nwchem/nwchem_libstdcpp-error nwchem branch = 7.3.1 nwchem revision = v7.2.0-beta1-1748-g62ee6c31a1 @@ -97,7 +97,7 @@ task dft frequencies prefix = metagga_dat. data base = ./metagga_dat.db status = startup - nproc = 5 + nproc = 4 time left = -1s @@ -105,10 +105,10 @@ task dft frequencies Memory information ------------------ - heap = 26214394 doubles = 200.0 Mbytes - stack = 26214399 doubles = 200.0 Mbytes + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no @@ -528,48 +528,48 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 0.4 - Time prior to 1st pass: 0.4 + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.8955523920 -5.18D+01 1.15D-02 3.52D-02 1.3 + d= 0,ls=0.0,diis 1 -31.8955526350 -5.18D+01 1.15D-02 3.52D-02 0.8 6.54D-03 3.07D-02 - d= 0,ls=0.0,diis 2 -31.9143512203 -1.88D-02 5.12D-03 1.15D-02 2.1 + d= 0,ls=0.0,diis 2 -31.9143542259 -1.88D-02 5.12D-03 1.15D-02 1.3 2.76D-03 1.09D-02 - d= 0,ls=0.0,diis 3 -31.9278108696 -1.35D-02 1.82D-03 2.06D-03 3.0 + d= 0,ls=0.0,diis 3 -31.9278123769 -1.35D-02 1.82D-03 2.06D-03 1.8 7.64D-04 1.56D-03 - d= 0,ls=0.0,diis 4 -31.9306145017 -2.80D-03 7.54D-04 4.27D-05 3.9 + d= 0,ls=0.0,diis 4 -31.9306155757 -2.80D-03 7.53D-04 4.27D-05 2.3 1.93D-04 3.03D-05 - d= 0,ls=0.0,diis 5 -31.9306524381 -3.79D-05 3.59D-04 1.10D-05 4.9 - 6.60D-05 6.31D-06 + d= 0,ls=0.0,diis 5 -31.9306535080 -3.79D-05 3.59D-04 1.09D-05 2.8 + 6.59D-05 6.29D-06 Resetting Diis - d= 0,ls=0.0,diis 6 -31.9306641922 -1.18D-05 1.58D-04 3.42D-06 5.8 + d= 0,ls=0.0,diis 6 -31.9306652130 -1.17D-05 1.57D-04 3.42D-06 3.3 2.52D-05 1.86D-06 - d= 0,ls=0.0,diis 7 -31.9306696341 -5.44D-06 3.57D-05 6.75D-08 6.7 - 7.67D-06 5.28D-08 - d= 0,ls=0.0,diis 8 -31.9306695365 9.75D-08 2.77D-05 1.20D-07 7.6 - 4.24D-06 7.46D-08 - d= 0,ls=0.0,diis 9 -31.9306697356 -1.99D-07 4.58D-06 3.56D-09 8.5 - 8.80D-07 1.90D-09 - d= 0,ls=0.0,diis 10 -31.9306697411 -5.50D-09 8.25D-07 9.07D-11 9.5 - 2.48D-07 8.56D-11 + d= 0,ls=0.0,diis 7 -31.9306706556 -5.44D-06 3.56D-05 6.71D-08 3.8 + 7.66D-06 5.26D-08 + d= 0,ls=0.0,diis 8 -31.9306705588 9.68D-08 2.76D-05 1.19D-07 4.2 + 4.23D-06 7.41D-08 + d= 0,ls=0.0,diis 9 -31.9306707565 -1.98D-07 4.58D-06 3.55D-09 4.7 + 8.77D-07 1.89D-09 + d= 0,ls=0.0,diis 10 -31.9306707620 -5.47D-09 8.23D-07 9.05D-11 5.2 + 2.48D-07 8.55D-11 - Total DFT energy = -31.930669741122 - One electron energy = -78.788728964328 - Coulomb energy = 35.307973449517 - Exchange-Corr. energy = -8.371057176325 + Total DFT energy = -31.930670762016 + One electron energy = -78.788734548105 + Coulomb energy = 35.307982903348 + Exchange-Corr. energy = -8.371062067273 Nuclear repulsion energy = 19.921142950014 - Numeric. integr. density = 15.000002999501 + Numeric. integr. density = 15.000003030471 - Total iterative time = 9.1s + Total iterative time = 4.9s @@ -586,20 +586,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.250539 1.826748 2.681030 0.000020 -0.000001 0.000003 - 2 h -2.579894 0.320956 0.997565 0.000015 -0.000097 -0.000023 + 1 li 0.250539 1.826748 2.681030 0.000020 0.000000 0.000003 + 2 h -2.579894 0.320956 0.997565 0.000015 -0.000096 -0.000024 3 h -1.101362 -5.819744 -1.874382 -0.015985 0.015206 -0.035162 - 4 h 2.560678 -0.384320 0.987486 -0.000060 -0.000081 -0.000022 - 5 li 3.933310 1.826469 -1.388002 0.000001 0.000015 -0.000015 - 6 li -0.332798 -2.380826 0.203410 0.000019 -0.000037 -0.000023 - 7 li -3.319635 2.824514 -1.366472 -0.000018 0.000012 0.000001 - 8 h -0.473672 -6.407608 -0.500568 0.016008 -0.015017 0.035242 + 4 h 2.560678 -0.384320 0.987486 -0.000060 -0.000081 -0.000023 + 5 li 3.933310 1.826469 -1.388002 0.000002 0.000014 -0.000015 + 6 li -0.332798 -2.380826 0.203410 0.000019 -0.000036 -0.000023 + 7 li -3.319635 2.824514 -1.366472 -0.000019 0.000011 0.000002 + 8 h -0.473672 -6.407608 -0.500568 0.016007 -0.015018 0.035242 no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -31.93066974 0.0D+00 0.04151 0.00467 0.00000 0.00000 12.0 +@ 0 -31.93067076 0.0D+00 0.04151 0.00467 0.00000 0.00000 6.5 @@ -619,7 +619,7 @@ task dft frequencies 6 Stretch 2 6 1.90649 -0.00004 7 Stretch 2 7 1.86370 0.00001 8 Stretch 3 8 0.85768 0.04151 - 9 Stretch 4 5 1.86453 0.00002 + 9 Stretch 4 5 1.86453 0.00001 10 Stretch 4 6 1.90599 -0.00005 11 Stretch 6 8 2.16448 -0.00020 12 Bend 1 2 6 85.80208 -0.00001 @@ -684,7 +684,7 @@ task dft frequencies 71 Torsion 5 1 6 8 119.61040 0.00001 72 Torsion 5 4 1 6 120.70752 -0.00000 73 Torsion 5 4 1 7 66.18092 0.00000 - 74 Torsion 5 4 6 8 107.22576 0.00000 + 74 Torsion 5 4 6 8 107.22576 -0.00000 75 Torsion 6 1 2 7 -120.84363 -0.00000 76 Torsion 6 2 1 7 120.84363 0.00000 77 Torsion 6 4 1 7 -54.52660 0.00001 @@ -702,41 +702,41 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 12.1 - Time prior to 1st pass: 12.1 + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9331298438 -5.19D+01 1.01D-03 1.04D-03 13.1 + d= 0,ls=0.0,diis 1 -31.9331308370 -5.19D+01 1.01D-03 1.04D-03 7.1 7.69D-04 1.02D-03 - d= 0,ls=0.0,diis 2 -31.9337563034 -6.26D-04 3.41D-04 2.42D-04 14.0 + d= 0,ls=0.0,diis 2 -31.9337572959 -6.26D-04 3.41D-04 2.42D-04 7.6 2.45D-04 2.36D-04 - d= 0,ls=0.0,diis 3 -31.9339940343 -2.38D-04 2.54D-04 7.74D-06 14.9 + d= 0,ls=0.0,diis 3 -31.9339950417 -2.38D-04 2.54D-04 7.74D-06 8.1 8.44D-05 5.49D-06 - d= 0,ls=0.0,diis 4 -31.9340004383 -6.40D-06 1.37D-04 2.30D-06 15.8 + d= 0,ls=0.0,diis 4 -31.9340014471 -6.41D-06 1.37D-04 2.30D-06 8.6 2.30D-05 1.28D-06 - d= 0,ls=0.0,diis 5 -31.9340042517 -3.81D-06 2.71D-05 5.59D-08 16.7 + d= 0,ls=0.0,diis 5 -31.9340052572 -3.81D-06 2.71D-05 5.58D-08 9.1 6.63D-06 3.31D-08 - d= 0,ls=0.0,diis 6 -31.9340043332 -8.15D-08 6.44D-06 6.55D-09 17.6 - 1.55D-06 3.17D-09 - d= 0,ls=0.0,diis 7 -31.9340043429 -9.68D-09 9.80D-07 3.20D-10 18.5 - 5.60D-07 2.99D-10 + d= 0,ls=0.0,diis 6 -31.9340053387 -8.15D-08 6.43D-06 6.54D-09 9.5 + 1.55D-06 3.16D-09 + d= 0,ls=0.0,diis 7 -31.9340053484 -9.67D-09 9.79D-07 3.20D-10 10.0 + 5.59D-07 2.99D-10 - Total DFT energy = -31.934004342875 - One electron energy = -78.905342576355 - Coulomb energy = 35.363183674553 - Exchange-Corr. energy = -8.397317165539 - Nuclear repulsion energy = 20.005471724466 + Total DFT energy = -31.934005348384 + One electron energy = -78.905380992759 + Coulomb energy = 35.363208584857 + Exchange-Corr. energy = -8.397322121676 + Nuclear repulsion energy = 20.005489181195 - Numeric. integr. density = 15.000000901840 + Numeric. integr. density = 15.000000929001 - Total iterative time = 6.3s + Total iterative time = 3.5s @@ -746,8 +746,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-7.9D-03 hess= 4.6D-03 energy= -31.934004 mode=downhill - new step= 0.87 predicted energy= -31.934087 + step= 1.00 grad=-7.9D-03 hess= 4.6D-03 energy= -31.934005 mode=downhill + new step= 0.87 predicted energy= -31.934088 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -765,14 +765,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13225420 0.95966479 1.42088255 - 2 h 1.0000 -1.36751086 0.17372761 0.52382090 - 3 h 1.0000 -0.56129482 -3.10095141 -0.94652203 - 4 h 1.0000 1.35181991 -0.20678380 0.51615471 - 5 li 3.0000 2.08159775 0.97054910 -0.73187163 - 6 li 3.0000 -0.18219221 -1.25619830 0.09297122 - 7 li 3.0000 -1.75501096 1.50891228 -0.71732639 - 8 h 1.0000 -0.26209004 -3.38489834 -0.29566005 + 1 li 3.0000 0.13225361 0.95966134 1.42088452 + 2 h 1.0000 -1.36751036 0.17372578 0.52382118 + 3 h 1.0000 -0.56129443 -3.10094557 -0.94652011 + 4 h 1.0000 1.35181914 -0.20678513 0.51615513 + 5 li 3.0000 2.08159000 0.97055131 -0.73187457 + 6 li 3.0000 -0.18219234 -1.25620104 0.09297223 + 7 li 3.0000 -1.75500289 1.50891183 -0.71732951 + 8 h 1.0000 -0.26208976 -3.38489660 -0.29565958 Atomic Mass ----------- @@ -781,13 +781,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9929844527 + Effective nuclear repulsion energy (a.u.) 19.9929993538 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0172522205 0.0564605846 -0.0155698339 + -0.0172536895 0.0564438526 -0.0155814859 NWChem DFT Module @@ -796,39 +796,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 18.6 - Time prior to 1st pass: 18.6 + Time after variat. SCF: 10.1 + Time prior to 1st pass: 10.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9341781834 -5.19D+01 1.53D-04 2.22D-05 19.6 + d= 0,ls=0.0,diis 1 -31.9341791928 -5.19D+01 1.53D-04 2.22D-05 10.7 1.16D-04 2.22D-05 - d= 0,ls=0.0,diis 2 -31.9341910142 -1.28D-05 5.14D-05 5.23D-06 20.5 + d= 0,ls=0.0,diis 2 -31.9341920241 -1.28D-05 5.14D-05 5.23D-06 11.2 3.74D-05 5.08D-06 - d= 0,ls=0.0,diis 3 -31.9341961491 -5.13D-06 3.76D-05 1.62D-07 21.4 + d= 0,ls=0.0,diis 3 -31.9341971596 -5.14D-06 3.76D-05 1.62D-07 11.7 1.16D-05 1.19D-07 - d= 0,ls=0.0,diis 4 -31.9341962799 -1.31D-07 1.93D-05 5.11D-08 22.3 + d= 0,ls=0.0,diis 4 -31.9341972904 -1.31D-07 1.93D-05 5.10D-08 12.1 3.08D-06 2.76D-08 - d= 0,ls=0.0,diis 5 -31.9341963657 -8.57D-08 3.05D-06 8.04D-10 23.2 + d= 0,ls=0.0,diis 5 -31.9341973761 -8.57D-08 3.05D-06 8.04D-10 12.6 5.57D-07 4.59D-10 - d= 0,ls=0.0,diis 6 -31.9341963668 -1.15D-09 6.96D-07 8.11D-11 24.1 + d= 0,ls=0.0,diis 6 -31.9341973772 -1.15D-09 6.96D-07 8.10D-11 13.1 1.46D-07 4.06D-11 - Total DFT energy = -31.934196366824 - One electron energy = -78.889066776421 - Coulomb energy = 35.355505291826 - Exchange-Corr. energy = -8.393619334965 - Nuclear repulsion energy = 19.992984452736 + Total DFT energy = -31.934197377204 + One electron energy = -78.889100491240 + Coulomb energy = 35.355527969213 + Exchange-Corr. energy = -8.393624208951 + Nuclear repulsion energy = 19.992999353774 - Numeric. integr. density = 15.000001137612 + Numeric. integr. density = 15.000001165376 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -845,20 +845,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249924 1.813503 2.685079 0.000010 -0.000038 0.000002 - 2 h -2.584221 0.328298 0.989878 -0.000014 0.000073 0.000033 - 3 h -1.060693 -5.859948 -1.788667 0.001220 -0.000887 0.002471 - 4 h 2.554569 -0.390765 0.975391 0.000008 0.000038 0.000026 - 5 li 3.933649 1.834072 -1.383037 0.000001 -0.000014 -0.000009 - 6 li -0.344293 -2.373871 0.175690 -0.000024 0.000089 -0.000129 - 7 li -3.316490 2.851431 -1.355550 -0.000019 -0.000022 0.000018 - 8 h -0.495278 -6.396530 -0.558716 -0.001182 0.000761 -0.002412 + 1 li 0.249923 1.813497 2.685082 0.000011 -0.000038 0.000002 + 2 h -2.584220 0.328294 0.989878 -0.000014 0.000073 0.000032 + 3 h -1.060693 -5.859937 -1.788664 0.001220 -0.000887 0.002471 + 4 h 2.554568 -0.390767 0.975392 0.000008 0.000039 0.000025 + 5 li 3.933635 1.834076 -1.383042 0.000002 -0.000015 -0.000008 + 6 li -0.344294 -2.373876 0.175692 -0.000024 0.000090 -0.000128 + 7 li -3.316475 2.851430 -1.355556 -0.000020 -0.000022 0.000018 + 8 h -0.495278 -6.396527 -0.558716 -0.001182 0.000760 -0.002412 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -31.93419637 -3.5D-03 0.00289 0.00033 0.02663 0.08526 26.6 +@ 1 -31.93419738 -3.5D-03 0.00289 0.00033 0.02663 0.08526 14.4 @@ -872,83 +872,83 @@ task dft frequencies ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.91617 -0.00000 2 Stretch 1 4 1.91480 -0.00000 - 3 Stretch 1 5 2.90421 0.00000 + 3 Stretch 1 5 2.90420 0.00000 4 Stretch 1 6 2.60236 0.00001 - 5 Stretch 1 7 2.90437 -0.00000 + 5 Stretch 1 7 2.90437 0.00000 6 Stretch 2 6 1.90665 0.00003 - 7 Stretch 2 7 1.86368 -0.00002 + 7 Stretch 2 7 1.86369 -0.00002 8 Stretch 3 8 0.77057 -0.00289 9 Stretch 4 5 1.86447 -0.00000 10 Stretch 4 6 1.90619 0.00001 11 Stretch 6 8 2.16536 0.00011 - 12 Bend 1 2 6 85.80321 -0.00001 - 13 Bend 1 2 7 100.40839 0.00001 - 14 Bend 1 4 5 100.42230 0.00000 - 15 Bend 1 4 6 85.85419 0.00000 - 16 Bend 1 5 4 40.42433 -0.00000 - 17 Bend 1 6 8 158.92446 -0.00001 - 18 Bend 1 6 2 47.25201 -0.00000 - 19 Bend 1 6 4 47.21183 -0.00000 - 20 Bend 1 7 2 40.45854 -0.00000 - 21 Bend 2 1 4 91.57286 0.00001 - 22 Bend 2 1 5 100.36208 0.00000 - 23 Bend 2 1 6 46.94478 0.00001 - 24 Bend 2 1 7 39.13306 -0.00001 - 25 Bend 2 6 8 139.01578 0.00000 - 26 Bend 2 6 4 92.13472 -0.00001 - 27 Bend 3 8 6 78.67757 -0.00014 - 28 Bend 4 1 5 39.15338 -0.00000 - 29 Bend 4 1 6 46.93398 0.00000 - 30 Bend 4 1 7 100.44079 0.00001 - 31 Bend 4 6 8 127.64368 0.00000 + 12 Bend 1 2 6 85.80322 -0.00001 + 13 Bend 1 2 7 100.40830 0.00001 + 14 Bend 1 4 5 100.42220 0.00000 + 15 Bend 1 4 6 85.85420 0.00000 + 16 Bend 1 5 4 40.42434 -0.00000 + 17 Bend 1 6 8 158.92447 -0.00001 + 18 Bend 1 6 2 47.25199 -0.00000 + 19 Bend 1 6 4 47.21181 -0.00000 + 20 Bend 1 7 2 40.45856 -0.00000 + 21 Bend 2 1 4 91.57285 0.00001 + 22 Bend 2 1 5 100.36192 0.00001 + 23 Bend 2 1 6 46.94479 0.00001 + 24 Bend 2 1 7 39.13314 -0.00001 + 25 Bend 2 6 8 139.01582 0.00000 + 26 Bend 2 6 4 92.13466 -0.00001 + 27 Bend 3 8 6 78.67727 -0.00014 + 28 Bend 4 1 5 39.15345 -0.00000 + 29 Bend 4 1 6 46.93399 0.00000 + 30 Bend 4 1 7 100.44062 0.00001 + 31 Bend 4 6 8 127.64372 0.00000 32 Bend 5 1 6 72.90563 -0.00000 - 33 Bend 5 1 7 83.66931 0.00001 - 34 Bend 5 4 6 120.93216 -0.00000 + 33 Bend 5 1 7 83.66893 0.00001 + 34 Bend 5 4 6 120.93200 -0.00000 35 Bend 6 1 7 72.95300 0.00000 - 36 Bend 6 2 7 121.06866 0.00000 - 37 Torsion 1 2 6 8 150.87034 -0.00001 - 38 Torsion 1 2 6 4 -16.23497 0.00000 - 39 Torsion 1 4 6 8 -153.10249 0.00001 - 40 Torsion 1 4 6 2 16.24579 -0.00000 - 41 Torsion 1 5 4 6 91.40552 0.00001 - 42 Torsion 1 6 8 3 170.10489 0.00002 - 43 Torsion 1 6 2 7 99.62950 0.00001 - 44 Torsion 1 6 4 5 -99.67232 -0.00001 - 45 Torsion 1 7 2 6 -91.36385 0.00000 - 46 Torsion 2 1 4 5 104.55188 -0.00001 - 47 Torsion 2 1 4 6 -16.15755 -0.00000 - 48 Torsion 2 1 5 4 -79.60830 -0.00001 - 49 Torsion 2 1 6 8 -117.39893 0.00000 - 50 Torsion 2 1 6 4 157.62306 0.00000 - 51 Torsion 2 6 8 3 73.86882 0.00003 - 52 Torsion 2 6 1 4 -157.62306 -0.00000 - 53 Torsion 2 6 1 5 -123.01586 -0.00000 - 54 Torsion 2 6 1 7 -34.52673 0.00001 - 55 Torsion 2 6 4 5 -83.42653 -0.00001 - 56 Torsion 2 7 1 4 79.49892 0.00001 - 57 Torsion 2 7 1 5 115.03047 0.00000 - 58 Torsion 2 7 1 6 41.01171 0.00001 - 59 Torsion 3 8 6 4 -122.48895 0.00001 - 60 Torsion 4 1 2 6 16.15463 0.00000 - 61 Torsion 4 1 2 7 -104.68459 -0.00000 - 62 Torsion 4 1 6 8 84.97802 0.00000 - 63 Torsion 4 5 1 6 -41.08290 -0.00000 - 64 Torsion 4 5 1 7 -115.15253 -0.00000 - 65 Torsion 4 6 1 5 34.60720 -0.00000 - 66 Torsion 4 6 1 7 123.09633 0.00001 - 67 Torsion 4 6 2 7 83.39454 0.00001 - 68 Torsion 5 1 2 6 54.56401 -0.00000 - 69 Torsion 5 1 2 7 -66.27521 -0.00000 - 70 Torsion 5 1 4 6 -120.70943 0.00000 - 71 Torsion 5 1 6 8 119.58522 0.00000 - 72 Torsion 5 4 1 6 120.70943 -0.00000 - 73 Torsion 5 4 1 7 66.17825 0.00000 - 74 Torsion 5 4 6 8 107.22519 0.00000 - 75 Torsion 6 1 2 7 -120.83922 -0.00000 - 76 Torsion 6 2 1 7 120.83922 0.00000 - 77 Torsion 6 4 1 7 -54.53118 0.00000 - 78 Torsion 7 1 6 8 -151.92565 0.00001 - 79 Torsion 7 2 6 8 -109.50015 -0.00000 + 36 Bend 6 2 7 121.06850 0.00000 + 37 Torsion 1 2 6 8 150.87035 -0.00001 + 38 Torsion 1 2 6 4 -16.23507 0.00000 + 39 Torsion 1 4 6 8 -153.10248 0.00001 + 40 Torsion 1 4 6 2 16.24590 -0.00000 + 41 Torsion 1 5 4 6 91.40544 0.00001 + 42 Torsion 1 6 8 3 170.10487 0.00002 + 43 Torsion 1 6 2 7 99.62939 0.00001 + 44 Torsion 1 6 4 5 -99.67221 -0.00001 + 45 Torsion 1 7 2 6 -91.36377 0.00000 + 46 Torsion 2 1 4 5 104.55161 -0.00001 + 47 Torsion 2 1 4 6 -16.15766 -0.00000 + 48 Torsion 2 1 5 4 -79.60852 -0.00001 + 49 Torsion 2 1 6 8 -117.39900 0.00000 + 50 Torsion 2 1 6 4 157.62291 0.00000 + 51 Torsion 2 6 8 3 73.86873 0.00003 + 52 Torsion 2 6 1 4 -157.62291 -0.00000 + 53 Torsion 2 6 1 5 -123.01558 -0.00000 + 54 Torsion 2 6 1 7 -34.52686 0.00001 + 55 Torsion 2 6 4 5 -83.42632 -0.00001 + 56 Torsion 2 7 1 4 79.49914 0.00000 + 57 Torsion 2 7 1 5 115.03067 0.00000 + 58 Torsion 2 7 1 6 41.01181 0.00001 + 59 Torsion 3 8 6 4 -122.48892 0.00001 + 60 Torsion 4 1 2 6 16.15474 0.00000 + 61 Torsion 4 1 2 7 -104.68432 -0.00000 + 62 Torsion 4 1 6 8 84.97809 0.00000 + 63 Torsion 4 5 1 6 -41.08299 -0.00000 + 64 Torsion 4 5 1 7 -115.15273 -0.00000 + 65 Torsion 4 6 1 5 34.60733 -0.00000 + 66 Torsion 4 6 1 7 123.09605 0.00001 + 67 Torsion 4 6 2 7 83.39432 0.00001 + 68 Torsion 5 1 2 6 54.56423 -0.00000 + 69 Torsion 5 1 2 7 -66.27483 -0.00000 + 70 Torsion 5 1 4 6 -120.70927 0.00000 + 71 Torsion 5 1 6 8 119.58542 0.00000 + 72 Torsion 5 4 1 6 120.70927 -0.00000 + 73 Torsion 5 4 1 7 66.17788 0.00000 + 74 Torsion 5 4 6 8 107.22530 0.00000 + 75 Torsion 6 1 2 7 -120.83906 -0.00000 + 76 Torsion 6 2 1 7 120.83906 0.00000 + 77 Torsion 6 4 1 7 -54.53140 0.00000 + 78 Torsion 7 1 6 8 -151.92586 0.00001 + 79 Torsion 7 2 6 8 -109.50026 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -961,37 +961,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 26.7 - Time prior to 1st pass: 26.7 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342051498 -5.19D+01 7.10D-05 3.81D-06 27.7 + d= 0,ls=0.0,diis 1 -31.9342061612 -5.19D+01 7.10D-05 3.81D-06 15.0 5.24D-05 3.81D-06 - d= 0,ls=0.0,diis 2 -31.9342073939 -2.24D-06 1.86D-05 8.72D-07 28.5 + d= 0,ls=0.0,diis 2 -31.9342084042 -2.24D-06 1.86D-05 8.71D-07 15.5 1.58D-05 8.55D-07 - d= 0,ls=0.0,diis 3 -31.9342082564 -8.63D-07 1.20D-05 2.32D-08 29.4 + d= 0,ls=0.0,diis 3 -31.9342092665 -8.62D-07 1.20D-05 2.32D-08 16.0 4.58D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9342082769 -2.05D-08 6.64D-06 5.48D-09 30.3 + d= 0,ls=0.0,diis 4 -31.9342092870 -2.05D-08 6.64D-06 5.48D-09 16.5 1.05D-06 2.85D-09 - d= 0,ls=0.0,diis 5 -31.9342082859 -8.95D-09 1.44D-06 2.04D-10 31.2 + d= 0,ls=0.0,diis 5 -31.9342092960 -8.96D-09 1.44D-06 2.04D-10 17.0 2.56D-07 1.23D-10 - Total DFT energy = -31.934208285896 - One electron energy = -78.881892009127 - Coulomb energy = 35.352124651921 - Exchange-Corr. energy = -8.392082151267 - Nuclear repulsion energy = 19.987641222577 + Total DFT energy = -31.934209295960 + One electron energy = -78.881961400886 + Coulomb energy = 35.352164853782 + Exchange-Corr. energy = -8.392087390432 + Nuclear repulsion energy = 19.987674641575 - Numeric. integr. density = 15.000001208824 + Numeric. integr. density = 15.000001236615 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -1001,8 +1001,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.2D-05 hess= 2.0D-05 energy= -31.934208 mode=downhill - new step= 0.80 predicted energy= -31.934209 + step= 1.00 grad=-3.2D-05 hess= 2.0D-05 energy= -31.934209 mode=downhill + new step= 0.80 predicted energy= -31.934210 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1020,14 +1020,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13223233 0.96008666 1.42082398 - 2 h 1.0000 -1.36731108 0.17338055 0.52398088 - 3 h 1.0000 -0.56336346 -3.10047898 -0.94886593 - 4 h 1.0000 1.35207719 -0.20648266 0.51653150 - 5 li 3.0000 2.08161261 0.97062991 -0.73186751 - 6 li 3.0000 -0.18170560 -1.25639060 0.09384635 - 7 li 3.0000 -1.75493183 1.50806474 -0.71775620 - 8 h 1.0000 -0.26103719 -3.38478770 -0.29424378 + 1 li 3.0000 0.13223120 0.96007991 1.42082774 + 2 h 1.0000 -1.36731017 0.17337695 0.52398129 + 3 h 1.0000 -0.56336258 -3.10046727 -0.94886204 + 4 h 1.0000 1.35207573 -0.20648530 0.51653215 + 5 li 3.0000 2.08159798 0.97063383 -0.73187303 + 6 li 3.0000 -0.18170587 -1.25639593 0.09384815 + 7 li 3.0000 -1.75491663 1.50806356 -0.71776208 + 8 h 1.0000 -0.26103669 -3.38478381 -0.29424291 Atomic Mass ----------- @@ -1036,13 +1036,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9887098234 + Effective nuclear repulsion energy (a.u.) 19.9887394684 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0151405317 0.0544304355 -0.0140925660 + -0.0151436467 0.0543950812 -0.0141146260 NWChem DFT Module @@ -1051,35 +1051,35 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 31.3 - Time prior to 1st pass: 31.4 + Time after variat. SCF: 17.0 + Time prior to 1st pass: 17.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342089326 -5.19D+01 1.42D-05 1.52D-07 32.3 + d= 0,ls=0.0,diis 1 -31.9342099426 -5.19D+01 1.42D-05 1.52D-07 17.6 1.04D-05 1.52D-07 - d= 0,ls=0.0,diis 2 -31.9342090225 -8.99D-08 3.79D-06 3.47D-08 33.2 + d= 0,ls=0.0,diis 2 -31.9342100325 -8.99D-08 3.79D-06 3.47D-08 18.1 3.14D-06 3.42D-08 - d= 0,ls=0.0,diis 3 -31.9342090568 -3.43D-08 2.55D-06 9.31D-10 34.1 + d= 0,ls=0.0,diis 3 -31.9342100668 -3.43D-08 2.55D-06 9.31D-10 18.6 9.31D-07 7.41D-10 - d= 0,ls=0.0,diis 4 -31.9342090576 -7.88D-10 1.41D-06 2.48D-10 35.0 + d= 0,ls=0.0,diis 4 -31.9342100676 -7.88D-10 1.41D-06 2.48D-10 19.1 2.25D-07 1.30D-10 - Total DFT energy = -31.934209057627 - One electron energy = -78.883328458256 - Coulomb energy = 35.352801764990 - Exchange-Corr. energy = -8.392392187755 - Nuclear repulsion energy = 19.988709823394 + Total DFT energy = -31.934210067584 + One electron energy = -78.883390577353 + Coulomb energy = 35.352838378139 + Exchange-Corr. energy = -8.392397336760 + Nuclear repulsion energy = 19.988739468390 - Numeric. integr. density = 15.000001194619 + Numeric. integr. density = 15.000001222421 - Total iterative time = 3.6s + Total iterative time = 2.0s @@ -1096,20 +1096,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249883 1.814301 2.684968 0.000011 -0.000035 0.000003 - 2 h -2.583843 0.327642 0.990180 -0.000011 0.000060 0.000030 - 3 h -1.064603 -5.859056 -1.793097 0.000067 0.000189 -0.000037 - 4 h 2.555055 -0.390196 0.976103 0.000004 0.000032 0.000022 - 5 li 3.933677 1.834225 -1.383029 0.000001 -0.000012 -0.000009 - 6 li -0.343374 -2.374234 0.177344 -0.000021 0.000086 -0.000116 - 7 li -3.316340 2.849829 -1.356363 -0.000018 -0.000019 0.000015 - 8 h -0.493289 -6.396321 -0.556040 -0.000032 -0.000301 0.000092 + 1 li 0.249881 1.814288 2.684975 0.000011 -0.000035 0.000003 + 2 h -2.583842 0.327635 0.990181 -0.000011 0.000060 0.000030 + 3 h -1.064601 -5.859034 -1.793089 0.000067 0.000189 -0.000038 + 4 h 2.555053 -0.390201 0.976104 0.000004 0.000032 0.000022 + 5 li 3.933650 1.834232 -1.383039 0.000002 -0.000012 -0.000008 + 6 li -0.343374 -2.374244 0.177347 -0.000021 0.000087 -0.000116 + 7 li -3.316312 2.849827 -1.356374 -0.000019 -0.000019 0.000016 + 8 h -0.493288 -6.396314 -0.556038 -0.000032 -0.000301 0.000092 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -31.93420906 -1.3D-05 0.00013 0.00002 0.00153 0.00443 37.5 +@ 2 -31.93421007 -1.3D-05 0.00013 0.00002 0.00153 0.00442 20.4 @@ -1127,79 +1127,79 @@ task dft frequencies 4 Stretch 1 6 2.60234 0.00001 5 Stretch 1 7 2.90434 0.00000 6 Stretch 2 6 1.90655 0.00002 - 7 Stretch 2 7 1.86374 -0.00001 + 7 Stretch 2 7 1.86375 -0.00001 8 Stretch 3 8 0.77509 0.00007 9 Stretch 4 5 1.86449 -0.00000 10 Stretch 4 6 1.90616 0.00000 - 11 Stretch 6 8 2.16494 0.00010 - 12 Bend 1 2 6 85.80425 -0.00001 - 13 Bend 1 2 7 100.40327 0.00001 - 14 Bend 1 4 5 100.41897 0.00000 - 15 Bend 1 4 6 85.85296 0.00000 - 16 Bend 1 5 4 40.42640 -0.00000 - 17 Bend 1 6 8 158.93508 -0.00001 - 18 Bend 1 6 2 47.25373 -0.00000 - 19 Bend 1 6 4 47.21356 -0.00000 - 20 Bend 1 7 2 40.46090 -0.00000 - 21 Bend 2 1 4 91.56880 0.00001 - 22 Bend 2 1 5 100.36080 0.00000 - 23 Bend 2 1 6 46.94201 0.00001 - 24 Bend 2 1 7 39.13583 -0.00001 - 25 Bend 2 6 8 139.01865 0.00000 - 26 Bend 2 6 4 92.13710 -0.00001 - 27 Bend 3 8 6 78.75977 -0.00013 - 28 Bend 4 1 5 39.15463 -0.00000 - 29 Bend 4 1 6 46.93348 0.00000 - 30 Bend 4 1 7 100.43630 0.00001 - 31 Bend 4 6 8 127.64259 0.00000 - 32 Bend 5 1 6 72.90828 -0.00000 - 33 Bend 5 1 7 83.66514 0.00001 - 34 Bend 5 4 6 120.93746 -0.00000 - 35 Bend 6 1 7 72.95286 0.00000 - 36 Bend 6 2 7 121.06871 0.00000 - 37 Torsion 1 2 6 8 150.88833 -0.00001 - 38 Torsion 1 2 6 4 -16.23867 0.00000 - 39 Torsion 1 4 6 8 -153.11739 0.00001 - 40 Torsion 1 4 6 2 16.24950 -0.00000 - 41 Torsion 1 5 4 6 91.40311 0.00001 - 42 Torsion 1 6 8 3 170.01962 0.00002 - 43 Torsion 1 6 2 7 99.62415 0.00001 - 44 Torsion 1 6 4 5 -99.66786 -0.00001 - 45 Torsion 1 7 2 6 -91.36198 0.00000 - 46 Torsion 2 1 4 5 104.55457 -0.00000 - 47 Torsion 2 1 4 6 -16.15997 -0.00000 - 48 Torsion 2 1 5 4 -79.60382 -0.00001 - 49 Torsion 2 1 6 8 -117.41439 0.00000 - 50 Torsion 2 1 6 4 157.61852 0.00000 - 51 Torsion 2 6 8 3 73.75498 0.00003 - 52 Torsion 2 6 1 4 -157.61852 -0.00000 - 53 Torsion 2 6 1 5 -123.01290 -0.00000 - 54 Torsion 2 6 1 7 -34.52906 0.00001 - 55 Torsion 2 6 4 5 -83.41836 -0.00001 - 56 Torsion 2 7 1 4 79.49918 0.00000 - 57 Torsion 2 7 1 5 115.03218 0.00000 - 58 Torsion 2 7 1 6 41.00945 0.00001 - 59 Torsion 3 8 6 4 -122.57470 0.00001 - 60 Torsion 4 1 2 6 16.15766 -0.00000 - 61 Torsion 4 1 2 7 -104.68167 -0.00000 - 62 Torsion 4 1 6 8 84.96709 0.00000 - 63 Torsion 4 5 1 6 -41.07914 -0.00000 - 64 Torsion 4 5 1 7 -115.14975 -0.00000 - 65 Torsion 4 6 1 5 34.60561 -0.00000 - 66 Torsion 4 6 1 7 123.08946 0.00001 - 67 Torsion 4 6 2 7 83.38547 0.00001 - 68 Torsion 5 1 2 6 54.56753 -0.00000 - 69 Torsion 5 1 2 7 -66.27180 -0.00000 - 70 Torsion 5 1 4 6 -120.71453 0.00000 - 71 Torsion 5 1 6 8 119.57270 0.00000 - 72 Torsion 5 4 1 6 120.71453 -0.00000 - 73 Torsion 5 4 1 7 66.17829 0.00000 - 74 Torsion 5 4 6 8 107.21476 0.00000 - 75 Torsion 6 1 2 7 -120.83933 -0.00000 - 76 Torsion 6 2 1 7 120.83933 0.00000 - 77 Torsion 6 4 1 7 -54.53624 0.00000 - 78 Torsion 7 1 6 8 -151.94345 0.00001 - 79 Torsion 7 2 6 8 -109.48752 -0.00000 + 11 Stretch 6 8 2.16493 0.00010 + 12 Bend 1 2 6 85.80427 -0.00001 + 13 Bend 1 2 7 100.40309 0.00001 + 14 Bend 1 4 5 100.41880 0.00000 + 15 Bend 1 4 6 85.85298 0.00000 + 16 Bend 1 5 4 40.42643 -0.00000 + 17 Bend 1 6 8 158.93510 -0.00001 + 18 Bend 1 6 2 47.25370 -0.00000 + 19 Bend 1 6 4 47.21353 -0.00000 + 20 Bend 1 7 2 40.46093 -0.00000 + 21 Bend 2 1 4 91.56878 0.00001 + 22 Bend 2 1 5 100.36048 0.00000 + 23 Bend 2 1 6 46.94203 0.00001 + 24 Bend 2 1 7 39.13597 -0.00001 + 25 Bend 2 6 8 139.01873 0.00000 + 26 Bend 2 6 4 92.13697 -0.00001 + 27 Bend 3 8 6 78.75921 -0.00013 + 28 Bend 4 1 5 39.15477 -0.00000 + 29 Bend 4 1 6 46.93350 0.00000 + 30 Bend 4 1 7 100.43598 0.00001 + 31 Bend 4 6 8 127.64268 0.00000 + 32 Bend 5 1 6 72.90827 -0.00000 + 33 Bend 5 1 7 83.66442 0.00001 + 34 Bend 5 4 6 120.93717 -0.00000 + 35 Bend 6 1 7 72.95285 0.00000 + 36 Bend 6 2 7 121.06841 0.00000 + 37 Torsion 1 2 6 8 150.88835 -0.00001 + 38 Torsion 1 2 6 4 -16.23887 0.00000 + 39 Torsion 1 4 6 8 -153.11737 0.00001 + 40 Torsion 1 4 6 2 16.24970 -0.00000 + 41 Torsion 1 5 4 6 91.40296 0.00001 + 42 Torsion 1 6 8 3 170.01957 0.00002 + 43 Torsion 1 6 2 7 99.62394 0.00001 + 44 Torsion 1 6 4 5 -99.66766 -0.00001 + 45 Torsion 1 7 2 6 -91.36184 0.00000 + 46 Torsion 2 1 4 5 104.55406 -0.00000 + 47 Torsion 2 1 4 6 -16.16018 -0.00000 + 48 Torsion 2 1 5 4 -79.60424 -0.00001 + 49 Torsion 2 1 6 8 -117.41454 0.00000 + 50 Torsion 2 1 6 4 157.61822 0.00000 + 51 Torsion 2 6 8 3 73.75480 0.00003 + 52 Torsion 2 6 1 4 -157.61822 -0.00000 + 53 Torsion 2 6 1 5 -123.01237 -0.00000 + 54 Torsion 2 6 1 7 -34.52930 0.00001 + 55 Torsion 2 6 4 5 -83.41796 -0.00001 + 56 Torsion 2 7 1 4 79.49960 0.00000 + 57 Torsion 2 7 1 5 115.03256 0.00000 + 58 Torsion 2 7 1 6 41.00962 0.00001 + 59 Torsion 3 8 6 4 -122.57463 0.00001 + 60 Torsion 4 1 2 6 16.15787 -0.00000 + 61 Torsion 4 1 2 7 -104.68116 -0.00000 + 62 Torsion 4 1 6 8 84.96724 0.00000 + 63 Torsion 4 5 1 6 -41.07931 -0.00000 + 64 Torsion 4 5 1 7 -115.15012 -0.00000 + 65 Torsion 4 6 1 5 34.60585 -0.00000 + 66 Torsion 4 6 1 7 123.08892 0.00001 + 67 Torsion 4 6 2 7 83.38507 0.00001 + 68 Torsion 5 1 2 6 54.56793 -0.00000 + 69 Torsion 5 1 2 7 -66.27110 -0.00000 + 70 Torsion 5 1 4 6 -120.71424 0.00000 + 71 Torsion 5 1 6 8 119.57309 0.00000 + 72 Torsion 5 4 1 6 120.71424 -0.00000 + 73 Torsion 5 4 1 7 66.17758 0.00000 + 74 Torsion 5 4 6 8 107.21497 0.00000 + 75 Torsion 6 1 2 7 -120.83903 -0.00000 + 76 Torsion 6 2 1 7 120.83903 0.00000 + 77 Torsion 6 4 1 7 -54.53665 0.00000 + 78 Torsion 7 1 6 8 -151.94384 0.00001 + 79 Torsion 7 2 6 8 -109.48771 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1212,33 +1212,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 37.6 - Time prior to 1st pass: 37.6 + Time after variat. SCF: 20.4 + Time prior to 1st pass: 20.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342098698 -5.19D+01 2.07D-05 5.81D-08 38.6 - 1.67D-05 5.72D-08 - d= 0,ls=0.0,diis 2 -31.9342099059 -3.62D-08 8.79D-06 2.84D-09 39.4 - 1.96D-06 1.67D-09 - d= 0,ls=0.0,diis 3 -31.9342099032 2.78D-09 5.80D-06 4.02D-09 40.3 - 9.41D-07 2.14D-09 + d= 0,ls=0.0,diis 1 -31.9342108804 -5.19D+01 2.07D-05 5.80D-08 21.0 + 1.66D-05 5.71D-08 + d= 0,ls=0.0,diis 2 -31.9342109165 -3.61D-08 8.79D-06 2.83D-09 21.5 + 1.96D-06 1.66D-09 + d= 0,ls=0.0,diis 3 -31.9342109137 2.77D-09 5.79D-06 4.01D-09 22.0 + 9.38D-07 2.13D-09 - Total DFT energy = -31.934209903162 - One electron energy = -78.883059470939 - Coulomb energy = 35.352658520867 - Exchange-Corr. energy = -8.392382918199 - Nuclear repulsion energy = 19.988573965110 + Total DFT energy = -31.934210913740 + One electron energy = -78.883155890517 + Coulomb energy = 35.352711448040 + Exchange-Corr. energy = -8.392388335185 + Nuclear repulsion energy = 19.988621863922 - Numeric. integr. density = 15.000001188770 + Numeric. integr. density = 15.000001216460 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -1248,8 +1248,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-8.9D-07 hess= 4.2D-08 energy= -31.934210 mode=accept - new step= 1.00 predicted energy= -31.934210 + step= 1.00 grad=-8.9D-07 hess= 4.2D-08 energy= -31.934211 mode=accept + new step= 1.00 predicted energy= -31.934211 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1267,14 +1267,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13217749 0.96014173 1.42088194 - 2 h 1.0000 -1.36721213 0.17317730 0.52390693 - 3 h 1.0000 -0.56456637 -3.10119449 -0.94882007 - 4 h 1.0000 1.35218762 -0.20634520 0.51658496 - 5 li 3.0000 2.08164240 0.97097237 -0.73169197 - 6 li 3.0000 -0.18148650 -1.25640733 0.09398740 - 7 li 3.0000 -1.75472689 1.50790669 -0.71792336 - 8 h 1.0000 -0.26044266 -3.38422914 -0.29447655 + 1 li 3.0000 0.13217568 0.96013079 1.42088814 + 2 h 1.0000 -1.36721069 0.17317161 0.52390759 + 3 h 1.0000 -0.56456501 -3.10117591 -0.94881390 + 4 h 1.0000 1.35218532 -0.20634936 0.51658601 + 5 li 3.0000 2.08161880 0.97097862 -0.73170085 + 6 li 3.0000 -0.18148692 -1.25641587 0.09399027 + 7 li 3.0000 -1.75470238 1.50790467 -0.71793282 + 8 h 1.0000 -0.26044184 -3.38422262 -0.29447515 Atomic Mass ----------- @@ -1283,13 +1283,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9885739651 + Effective nuclear repulsion energy (a.u.) 19.9886218639 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0136325324 0.0552722799 -0.0133087389 + -0.0136375187 0.0552146437 -0.0133437908 NWChem DFT Module @@ -1300,7 +1300,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934209903162 + Total DFT energy = -31.934210913740 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1310,20 +1310,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.249779 1.814405 2.685078 0.000011 -0.000037 0.000005 - 2 h -2.583656 0.327258 0.990041 -0.000009 0.000054 0.000030 - 3 h -1.066876 -5.860408 -1.793010 0.000065 0.000172 -0.000042 - 4 h 2.555264 -0.389936 0.976204 0.000003 0.000031 0.000020 - 5 li 3.933734 1.834872 -1.382697 0.000001 -0.000012 -0.000010 - 6 li -0.342960 -2.374266 0.177610 -0.000019 0.000094 -0.000106 - 7 li -3.315953 2.849530 -1.356678 -0.000019 -0.000018 0.000012 - 8 h -0.492165 -6.395266 -0.556480 -0.000034 -0.000284 0.000091 + 1 li 0.249776 1.814384 2.685089 0.000011 -0.000037 0.000005 + 2 h -2.583654 0.327247 0.990042 -0.000009 0.000054 0.000030 + 3 h -1.066873 -5.860373 -1.792998 0.000065 0.000172 -0.000043 + 4 h 2.555260 -0.389944 0.976206 0.000003 0.000031 0.000020 + 5 li 3.933689 1.834884 -1.382714 0.000002 -0.000012 -0.000009 + 6 li -0.342961 -2.374282 0.177616 -0.000019 0.000095 -0.000106 + 7 li -3.315907 2.849527 -1.356696 -0.000020 -0.000019 0.000013 + 8 h -0.492164 -6.395253 -0.556477 -0.000034 -0.000284 0.000091 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -31.93420990 -8.5D-07 0.00012 0.00002 0.00068 0.00227 42.8 +@ 3 -31.93421091 -8.5D-07 0.00012 0.00002 0.00068 0.00227 23.3 @@ -1339,81 +1339,81 @@ task dft frequencies 2 Stretch 1 4 1.91491 -0.00000 3 Stretch 1 5 2.90415 0.00000 4 Stretch 1 6 2.60233 0.00000 - 5 Stretch 1 7 2.90430 0.00000 + 5 Stretch 1 7 2.90429 0.00000 6 Stretch 2 6 1.90643 0.00002 7 Stretch 2 7 1.86382 -0.00001 8 Stretch 3 8 0.77509 0.00007 - 9 Stretch 4 5 1.86450 -0.00000 + 9 Stretch 4 5 1.86451 -0.00000 10 Stretch 4 6 1.90614 0.00000 - 11 Stretch 6 8 2.16443 0.00010 - 12 Bend 1 2 6 85.80550 -0.00001 - 13 Bend 1 2 7 100.39687 0.00001 - 14 Bend 1 4 5 100.41489 0.00000 - 15 Bend 1 4 6 85.85139 0.00000 - 16 Bend 1 5 4 40.42899 -0.00000 - 17 Bend 1 6 8 158.94852 -0.00001 - 18 Bend 1 6 2 47.25571 -0.00000 - 19 Bend 1 6 4 47.21562 -0.00000 - 20 Bend 1 7 2 40.46384 -0.00000 - 21 Bend 2 1 4 91.56404 0.00001 - 22 Bend 2 1 5 100.35936 0.00000 - 23 Bend 2 1 6 46.93879 0.00001 - 24 Bend 2 1 7 39.13929 -0.00001 - 25 Bend 2 6 8 139.02323 0.00000 - 26 Bend 2 6 4 92.13977 -0.00000 - 27 Bend 3 8 6 78.86292 -0.00012 - 28 Bend 4 1 5 39.15612 -0.00000 - 29 Bend 4 1 6 46.93299 0.00000 - 30 Bend 4 1 7 100.43078 0.00001 - 31 Bend 4 6 8 127.64065 0.00000 - 32 Bend 5 1 6 72.91169 -0.00000 - 33 Bend 5 1 7 83.65996 0.00001 - 34 Bend 5 4 6 120.94423 -0.00000 - 35 Bend 6 1 7 72.95285 0.00000 - 36 Bend 6 2 7 121.06874 0.00000 - 37 Torsion 1 2 6 8 150.91111 -0.00001 - 38 Torsion 1 2 6 4 -16.24343 0.00000 - 39 Torsion 1 4 6 8 -153.13654 0.00001 - 40 Torsion 1 4 6 2 16.25423 -0.00000 - 41 Torsion 1 5 4 6 91.40013 0.00001 - 42 Torsion 1 6 8 3 169.90289 0.00002 - 43 Torsion 1 6 2 7 99.61742 0.00001 - 44 Torsion 1 6 4 5 -99.66236 -0.00001 - 45 Torsion 1 7 2 6 -91.35958 0.00000 - 46 Torsion 2 1 4 5 104.55784 -0.00000 - 47 Torsion 2 1 4 6 -16.16321 -0.00000 - 48 Torsion 2 1 5 4 -79.59848 -0.00001 - 49 Torsion 2 1 6 8 -117.43617 0.00000 - 50 Torsion 2 1 6 4 157.61262 0.00000 - 51 Torsion 2 6 8 3 73.60011 0.00003 - 52 Torsion 2 6 1 4 -157.61262 -0.00000 - 53 Torsion 2 6 1 5 -123.00914 -0.00000 - 54 Torsion 2 6 1 7 -34.53195 0.00001 - 55 Torsion 2 6 4 5 -83.40813 -0.00001 - 56 Torsion 2 7 1 4 79.49990 0.00000 - 57 Torsion 2 7 1 5 115.03458 0.00000 - 58 Torsion 2 7 1 6 41.00679 0.00001 - 59 Torsion 3 8 6 4 -122.69381 0.00001 - 60 Torsion 4 1 2 6 16.16164 0.00000 - 61 Torsion 4 1 2 7 -104.67778 -0.00000 - 62 Torsion 4 1 6 8 84.95121 0.00000 - 63 Torsion 4 5 1 6 -41.07445 -0.00000 - 64 Torsion 4 5 1 7 -115.14646 -0.00000 - 65 Torsion 4 6 1 5 34.60348 -0.00000 - 66 Torsion 4 6 1 7 123.08067 0.00001 - 67 Torsion 4 6 2 7 83.37399 0.00001 - 68 Torsion 5 1 2 6 54.57207 -0.00000 - 69 Torsion 5 1 2 7 -66.26735 -0.00000 - 70 Torsion 5 1 4 6 -120.72104 0.00000 - 71 Torsion 5 1 6 8 119.55469 0.00000 - 72 Torsion 5 4 1 6 120.72104 -0.00000 - 73 Torsion 5 4 1 7 66.17819 0.00000 - 74 Torsion 5 4 6 8 107.20109 0.00000 - 75 Torsion 6 1 2 7 -120.83942 -0.00000 - 76 Torsion 6 2 1 7 120.83942 0.00000 - 77 Torsion 6 4 1 7 -54.54286 0.00000 - 78 Torsion 7 1 6 8 -151.96812 0.00001 - 79 Torsion 7 2 6 8 -109.47147 -0.00000 + 11 Stretch 6 8 2.16442 0.00010 + 12 Bend 1 2 6 85.80553 -0.00001 + 13 Bend 1 2 7 100.39659 0.00001 + 14 Bend 1 4 5 100.41463 0.00000 + 15 Bend 1 4 6 85.85141 0.00000 + 16 Bend 1 5 4 40.42904 -0.00000 + 17 Bend 1 6 8 158.94854 -0.00001 + 18 Bend 1 6 2 47.25565 -0.00000 + 19 Bend 1 6 4 47.21557 -0.00000 + 20 Bend 1 7 2 40.46389 -0.00000 + 21 Bend 2 1 4 91.56400 0.00001 + 22 Bend 2 1 5 100.35885 0.00000 + 23 Bend 2 1 6 46.93882 0.00001 + 24 Bend 2 1 7 39.13951 -0.00001 + 25 Bend 2 6 8 139.02336 0.00000 + 26 Bend 2 6 4 92.13956 -0.00000 + 27 Bend 3 8 6 78.86206 -0.00012 + 28 Bend 4 1 5 39.15634 -0.00000 + 29 Bend 4 1 6 46.93302 0.00000 + 30 Bend 4 1 7 100.43026 0.00001 + 31 Bend 4 6 8 127.64078 0.00000 + 32 Bend 5 1 6 72.91168 -0.00000 + 33 Bend 5 1 7 83.65880 0.00001 + 34 Bend 5 4 6 120.94376 -0.00000 + 35 Bend 6 1 7 72.95284 0.00000 + 36 Bend 6 2 7 121.06825 0.00000 + 37 Torsion 1 2 6 8 150.91113 -0.00001 + 38 Torsion 1 2 6 4 -16.24376 0.00000 + 39 Torsion 1 4 6 8 -153.13651 0.00001 + 40 Torsion 1 4 6 2 16.25456 -0.00000 + 41 Torsion 1 5 4 6 91.39990 0.00000 + 42 Torsion 1 6 8 3 169.90281 0.00002 + 43 Torsion 1 6 2 7 99.61710 0.00001 + 44 Torsion 1 6 4 5 -99.66205 -0.00001 + 45 Torsion 1 7 2 6 -91.35935 0.00000 + 46 Torsion 2 1 4 5 104.55700 -0.00000 + 47 Torsion 2 1 4 6 -16.16356 -0.00000 + 48 Torsion 2 1 5 4 -79.59915 -0.00001 + 49 Torsion 2 1 6 8 -117.43641 0.00000 + 50 Torsion 2 1 6 4 157.61213 0.00000 + 51 Torsion 2 6 8 3 73.59981 0.00003 + 52 Torsion 2 6 1 4 -157.61213 -0.00000 + 53 Torsion 2 6 1 5 -123.00827 -0.00000 + 54 Torsion 2 6 1 7 -34.53234 0.00001 + 55 Torsion 2 6 4 5 -83.40749 -0.00001 + 56 Torsion 2 7 1 4 79.50058 0.00000 + 57 Torsion 2 7 1 5 115.03519 0.00000 + 58 Torsion 2 7 1 6 41.00708 0.00001 + 59 Torsion 3 8 6 4 -122.69370 0.00001 + 60 Torsion 4 1 2 6 16.16198 0.00000 + 61 Torsion 4 1 2 7 -104.67694 -0.00000 + 62 Torsion 4 1 6 8 84.95146 0.00000 + 63 Torsion 4 5 1 6 -41.07473 -0.00000 + 64 Torsion 4 5 1 7 -115.14705 -0.00000 + 65 Torsion 4 6 1 5 34.60386 -0.00000 + 66 Torsion 4 6 1 7 123.07979 0.00001 + 67 Torsion 4 6 2 7 83.37335 0.00001 + 68 Torsion 5 1 2 6 54.57273 -0.00000 + 69 Torsion 5 1 2 7 -66.26620 -0.00000 + 70 Torsion 5 1 4 6 -120.72056 0.00000 + 71 Torsion 5 1 6 8 119.55532 0.00000 + 72 Torsion 5 4 1 6 120.72056 -0.00000 + 73 Torsion 5 4 1 7 66.17705 0.00000 + 74 Torsion 5 4 6 8 107.20144 0.00000 + 75 Torsion 6 1 2 7 -120.83892 -0.00000 + 76 Torsion 6 2 1 7 120.83892 0.00000 + 77 Torsion 6 4 1 7 -54.54351 0.00000 + 78 Torsion 7 1 6 8 -151.96875 0.00001 + 79 Torsion 7 2 6 8 -109.47177 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1430,39 +1430,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 42.9 - Time prior to 1st pass: 42.9 + Time after variat. SCF: 23.3 + Time prior to 1st pass: 23.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342047917 -5.19D+01 3.52D-04 1.91D-05 43.9 - 2.87D-04 1.88D-05 - d= 0,ls=0.0,diis 2 -31.9342167744 -1.20D-05 1.44D-04 7.98D-07 44.8 - 3.25D-05 4.57D-07 - d= 0,ls=0.0,diis 3 -31.9342160167 7.58D-07 9.58D-05 1.11D-06 45.6 - 1.56D-05 5.79D-07 - d= 0,ls=0.0,diis 4 -31.9342177826 -1.77D-06 1.66D-05 4.27D-08 46.5 - 4.29D-06 2.62D-08 - d= 0,ls=0.0,diis 5 -31.9342178506 -6.80D-08 1.88D-06 4.21D-10 47.3 - 3.84D-07 2.63D-10 - d= 0,ls=0.0,diis 6 -31.9342178510 -4.39D-10 6.84D-07 7.80D-11 48.2 - 1.60D-07 4.94D-11 + d= 0,ls=0.0,diis 1 -31.9342057168 -5.19D+01 3.53D-04 1.93D-05 23.9 + 2.88D-04 1.90D-05 + d= 0,ls=0.0,diis 2 -31.9342178248 -1.21D-05 1.45D-04 8.04D-07 24.4 + 3.26D-05 4.60D-07 + d= 0,ls=0.0,diis 3 -31.9342170602 7.65D-07 9.62D-05 1.12D-06 24.9 + 1.57D-05 5.83D-07 + d= 0,ls=0.0,diis 4 -31.9342188408 -1.78D-06 1.66D-05 4.30D-08 25.3 + 4.31D-06 2.64D-08 + d= 0,ls=0.0,diis 5 -31.9342189092 -6.84D-08 1.88D-06 4.17D-10 25.9 + 3.85D-07 2.62D-10 + d= 0,ls=0.0,diis 6 -31.9342189096 -4.31D-10 6.81D-07 7.71D-11 26.4 + 1.60D-07 4.93D-11 - Total DFT energy = -31.934217851048 - One electron energy = -78.881255785937 - Coulomb energy = 35.351867771540 - Exchange-Corr. energy = -8.392370496202 - Nuclear repulsion energy = 19.987540659551 + Total DFT energy = -31.934218909630 + One electron energy = -78.881950523374 + Coulomb energy = 35.352214303498 + Exchange-Corr. energy = -8.392381072612 + Nuclear repulsion energy = 19.987898382859 - Numeric. integr. density = 15.000001003750 + Numeric. integr. density = 15.000001028941 - Total iterative time = 5.3s + Total iterative time = 3.1s @@ -1472,8 +1472,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.5D-05 hess= 7.1D-06 energy= -31.934218 mode=accept - new step= 1.00 predicted energy= -31.934218 + step= 1.00 grad=-1.5D-05 hess= 7.2D-06 energy= -31.934219 mode=accept + new step= 1.00 predicted energy= -31.934219 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1495,14 +1495,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13103751 0.96075210 1.42180884 - 2 h 1.0000 -1.36549429 0.16920072 0.52226337 - 3 h 1.0000 -0.58652641 -3.11290446 -0.94653021 - 4 h 1.0000 1.35415509 -0.20416095 0.51742628 - 5 li 3.0000 2.08216239 0.97707415 -0.72843005 - 6 li 3.0000 -0.17746224 -1.25709385 0.09617622 - 7 li 3.0000 -1.75099278 1.50501654 -0.72095693 - 8 h 1.0000 -0.24930630 -3.37386233 -0.29930822 + 1 li 3.0000 0.13101695 0.96067069 1.42186655 + 2 h 1.0000 -1.36547408 0.16913899 0.52225986 + 3 h 1.0000 -0.58664315 -3.11284389 -0.94647162 + 4 h 1.0000 1.35415006 -0.20417661 0.51744005 + 5 li 3.0000 2.08197995 0.97715847 -0.72848060 + 6 li 3.0000 -0.17744222 -1.25716052 0.09621003 + 7 li 3.0000 -1.75077832 1.50498603 -0.72104752 + 8 h 1.0000 -0.24923623 -3.37375124 -0.29932747 Atomic Mass ----------- @@ -1511,13 +1511,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9875406596 + Effective nuclear repulsion energy (a.u.) 19.9878983829 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0133466158 0.0671226950 -0.0006700375 + 0.0134656230 0.0667663938 -0.0008575114 NWChem DFT Module @@ -1528,7 +1528,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934217851048 + Total DFT energy = -31.934218909630 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1538,20 +1538,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.247625 1.815558 2.686829 0.000014 -0.000013 0.000023 - 2 h -2.580410 0.319743 0.986935 0.000017 -0.000048 0.000036 - 3 h -1.108374 -5.882536 -1.788683 0.000011 -0.000091 -0.000169 - 4 h 2.558982 -0.385808 0.977794 -0.000004 0.000012 -0.000005 - 5 li 3.934716 1.846402 -1.376533 0.000002 0.000011 -0.000010 - 6 li -0.335355 -2.375563 0.181747 0.000009 0.000143 0.000034 - 7 li -3.308897 2.844069 -1.362411 -0.000004 0.000007 -0.000021 - 8 h -0.471121 -6.375675 -0.565611 -0.000044 -0.000020 0.000113 + 1 li 0.247586 1.815404 2.686938 0.000014 -0.000013 0.000022 + 2 h -2.580372 0.319626 0.986928 0.000017 -0.000049 0.000036 + 3 h -1.108595 -5.882422 -1.788572 0.000011 -0.000091 -0.000170 + 4 h 2.558973 -0.385838 0.977820 -0.000004 0.000011 -0.000006 + 5 li 3.934372 1.846562 -1.376629 0.000001 0.000011 -0.000010 + 6 li -0.335317 -2.375689 0.181811 0.000009 0.000142 0.000035 + 7 li -3.308491 2.844011 -1.362582 -0.000004 0.000007 -0.000021 + 8 h -0.470988 -6.375465 -0.565647 -0.000044 -0.000018 0.000114 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -31.93421785 -7.9D-06 0.00012 0.00002 0.01227 0.04105 50.8 +@ 4 -31.93421891 -8.0D-06 0.00012 0.00002 0.01235 0.04127 27.7 @@ -1563,85 +1563,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91712 0.00000 - 2 Stretch 1 4 1.91597 -0.00001 - 3 Stretch 1 5 2.90356 0.00000 + 1 Stretch 1 2 1.91711 0.00000 + 2 Stretch 1 4 1.91596 -0.00001 + 3 Stretch 1 5 2.90354 0.00000 4 Stretch 1 6 2.60217 -0.00001 - 5 Stretch 1 7 2.90340 0.00001 + 5 Stretch 1 7 2.90336 0.00001 6 Stretch 2 6 1.90454 -0.00002 - 7 Stretch 2 7 1.86510 0.00001 + 7 Stretch 2 7 1.86514 0.00001 8 Stretch 3 8 0.77506 0.00010 - 9 Stretch 4 5 1.86480 0.00001 - 10 Stretch 4 6 1.90577 0.00000 - 11 Stretch 6 8 2.15459 0.00012 - 12 Bend 1 2 6 85.82757 0.00000 - 13 Bend 1 2 7 100.27635 -0.00000 - 14 Bend 1 4 5 100.33734 0.00000 - 15 Bend 1 4 6 85.82550 -0.00000 - 16 Bend 1 5 4 40.47816 -0.00000 - 17 Bend 1 6 8 159.19636 -0.00000 - 18 Bend 1 6 2 47.28899 0.00001 - 19 Bend 1 6 4 47.25171 -0.00000 - 20 Bend 1 7 2 40.51975 -0.00000 - 21 Bend 2 1 4 91.47910 -0.00000 - 22 Bend 2 1 5 100.33457 -0.00000 - 23 Bend 2 1 6 46.88344 -0.00001 - 24 Bend 2 1 7 39.20391 0.00000 - 25 Bend 2 6 8 139.11351 -0.00001 - 26 Bend 2 6 4 92.18413 0.00000 - 27 Bend 3 8 6 80.61911 0.00011 - 28 Bend 4 1 5 39.18450 0.00000 - 29 Bend 4 1 6 46.92279 0.00000 - 30 Bend 4 1 7 100.33601 -0.00000 - 31 Bend 4 6 8 127.60162 0.00000 - 32 Bend 5 1 6 72.97409 0.00000 - 33 Bend 5 1 7 83.56881 -0.00000 - 34 Bend 5 4 6 121.06753 -0.00000 - 35 Bend 6 1 7 72.95938 -0.00001 - 36 Bend 6 2 7 121.07583 -0.00000 - 37 Torsion 1 2 6 8 151.33180 -0.00000 - 38 Torsion 1 2 6 4 -16.32999 0.00000 - 39 Torsion 1 4 6 8 -153.49160 0.00001 - 40 Torsion 1 4 6 2 16.34008 0.00000 - 41 Torsion 1 5 4 6 91.34689 -0.00000 - 42 Torsion 1 6 8 3 167.71612 0.00002 - 43 Torsion 1 6 2 7 99.49008 0.00000 - 44 Torsion 1 6 4 5 -99.55985 -0.00000 - 45 Torsion 1 7 2 6 -91.31395 -0.00000 - 46 Torsion 2 1 4 5 104.61678 0.00000 - 47 Torsion 2 1 4 6 -16.22337 0.00000 - 48 Torsion 2 1 5 4 -79.50300 0.00000 - 49 Torsion 2 1 6 8 -117.85385 0.00001 - 50 Torsion 2 1 6 4 157.50473 0.00000 - 51 Torsion 2 6 8 3 70.69486 0.00002 - 52 Torsion 2 6 1 4 -157.50473 -0.00000 - 53 Torsion 2 6 1 5 -122.93935 0.00000 - 54 Torsion 2 6 1 7 -34.58186 -0.00000 - 55 Torsion 2 6 4 5 -83.21977 -0.00000 - 56 Torsion 2 7 1 4 79.50916 0.00000 - 57 Torsion 2 7 1 5 115.07491 0.00000 - 58 Torsion 2 7 1 6 40.95588 -0.00000 - 59 Torsion 3 8 6 4 -124.94036 0.00002 - 60 Torsion 4 1 2 6 16.23409 0.00000 - 61 Torsion 4 1 2 7 -104.61341 0.00000 - 62 Torsion 4 1 6 8 84.64142 0.00001 - 63 Torsion 4 5 1 6 -40.98775 -0.00000 - 64 Torsion 4 5 1 7 -115.09096 0.00000 - 65 Torsion 4 6 1 5 34.56538 0.00000 - 66 Torsion 4 6 1 7 122.92287 -0.00000 - 67 Torsion 4 6 2 7 83.16009 0.00000 - 68 Torsion 5 1 2 6 54.65639 0.00000 - 69 Torsion 5 1 2 7 -66.19110 0.00000 - 70 Torsion 5 1 4 6 -120.84015 0.00000 - 71 Torsion 5 1 6 8 119.20680 0.00001 - 72 Torsion 5 4 1 6 120.84015 -0.00000 - 73 Torsion 5 4 1 7 66.17468 -0.00000 - 74 Torsion 5 4 6 8 106.94856 0.00000 - 75 Torsion 6 1 2 7 -120.84750 0.00000 - 76 Torsion 6 2 1 7 120.84750 -0.00000 - 77 Torsion 6 4 1 7 -54.66547 0.00000 - 78 Torsion 7 1 6 8 -152.43571 0.00000 - 79 Torsion 7 2 6 8 -109.17812 -0.00000 + 9 Stretch 4 5 1.86483 0.00001 + 10 Stretch 4 6 1.90578 0.00000 + 11 Stretch 6 8 2.15443 0.00012 + 12 Bend 1 2 6 85.82781 0.00000 + 13 Bend 1 2 7 100.27373 -0.00000 + 14 Bend 1 4 5 100.33504 0.00000 + 15 Bend 1 4 6 85.82545 -0.00000 + 16 Bend 1 5 4 40.47875 -0.00000 + 17 Bend 1 6 8 159.19784 -0.00000 + 18 Bend 1 6 2 47.28877 0.00001 + 19 Bend 1 6 4 47.25153 -0.00000 + 20 Bend 1 7 2 40.52043 -0.00000 + 21 Bend 2 1 4 91.47839 -0.00000 + 22 Bend 2 1 5 100.33034 -0.00000 + 23 Bend 2 1 6 46.88342 -0.00001 + 24 Bend 2 1 7 39.20584 0.00000 + 25 Bend 2 6 8 139.11505 -0.00001 + 26 Bend 2 6 4 92.18281 0.00000 + 27 Bend 3 8 6 80.62370 0.00011 + 28 Bend 4 1 5 39.18621 0.00000 + 29 Bend 4 1 6 46.92302 0.00000 + 30 Bend 4 1 7 100.33134 -0.00000 + 31 Bend 4 6 8 127.60242 0.00000 + 32 Bend 5 1 6 72.97423 0.00001 + 33 Bend 5 1 7 83.55906 -0.00000 + 34 Bend 5 4 6 121.06440 -0.00000 + 35 Bend 6 1 7 72.95919 -0.00001 + 36 Bend 6 2 7 121.07196 -0.00000 + 37 Torsion 1 2 6 8 151.33421 -0.00000 + 38 Torsion 1 2 6 4 -16.33313 0.00000 + 39 Torsion 1 4 6 8 -153.49323 0.00001 + 40 Torsion 1 4 6 2 16.34321 0.00000 + 41 Torsion 1 5 4 6 91.34482 -0.00000 + 42 Torsion 1 6 8 3 167.70282 0.00002 + 43 Torsion 1 6 2 7 99.48707 0.00000 + 44 Torsion 1 6 4 5 -99.55704 -0.00000 + 45 Torsion 1 7 2 6 -91.31189 -0.00000 + 46 Torsion 2 1 4 5 104.61036 0.00000 + 47 Torsion 2 1 4 6 -16.22654 0.00000 + 48 Torsion 2 1 5 4 -79.50797 0.00000 + 49 Torsion 2 1 6 8 -117.85816 0.00001 + 50 Torsion 2 1 6 4 157.50021 0.00000 + 51 Torsion 2 6 8 3 70.67576 0.00002 + 52 Torsion 2 6 1 4 -157.50021 -0.00000 + 53 Torsion 2 6 1 5 -122.93207 0.00000 + 54 Torsion 2 6 1 7 -34.58517 -0.00000 + 55 Torsion 2 6 4 5 -83.21383 -0.00000 + 56 Torsion 2 7 1 4 79.51478 -0.00000 + 57 Torsion 2 7 1 5 115.07995 0.00000 + 58 Torsion 2 7 1 6 40.95796 -0.00001 + 59 Torsion 3 8 6 4 -124.95253 0.00002 + 60 Torsion 4 1 2 6 16.23733 0.00000 + 61 Torsion 4 1 2 7 -104.60621 0.00000 + 62 Torsion 4 1 6 8 84.64163 0.00001 + 63 Torsion 4 5 1 6 -40.98959 -0.00000 + 64 Torsion 4 5 1 7 -115.09539 0.00000 + 65 Torsion 4 6 1 5 34.56814 0.00000 + 66 Torsion 4 6 1 7 122.91504 -0.00000 + 67 Torsion 4 6 2 7 83.15394 0.00000 + 68 Torsion 5 1 2 6 54.66202 0.00000 + 69 Torsion 5 1 2 7 -66.18152 0.00000 + 70 Torsion 5 1 4 6 -120.83690 0.00000 + 71 Torsion 5 1 6 8 119.20977 0.00001 + 72 Torsion 5 4 1 6 120.83690 -0.00000 + 73 Torsion 5 4 1 7 66.16557 -0.00000 + 74 Torsion 5 4 6 8 106.94973 0.00000 + 75 Torsion 6 1 2 7 -120.84354 0.00000 + 76 Torsion 6 2 1 7 120.84354 -0.00000 + 77 Torsion 6 4 1 7 -54.67133 0.00000 + 78 Torsion 7 1 6 8 -152.44332 0.00000 + 79 Torsion 7 2 6 8 -109.17872 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1658,37 +1658,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 50.9 - Time prior to 1st pass: 50.9 + Time after variat. SCF: 27.8 + Time prior to 1st pass: 27.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342183054 -5.19D+01 4.02D-05 5.68D-07 51.9 - 2.88D-05 5.61D-07 - d= 0,ls=0.0,diis 2 -31.9342186575 -3.52D-07 2.26D-05 2.30D-08 52.7 - 4.29D-06 1.33D-08 - d= 0,ls=0.0,diis 3 -31.9342186414 1.60D-08 1.57D-05 2.93D-08 53.6 - 2.49D-06 1.50D-08 - d= 0,ls=0.0,diis 4 -31.9342186867 -4.53D-08 2.96D-06 1.40D-09 54.5 - 6.11D-07 8.83D-10 - d= 0,ls=0.0,diis 5 -31.9342186890 -2.29D-09 2.94D-07 9.96D-12 55.4 - 5.85D-08 5.30D-12 + d= 0,ls=0.0,diis 1 -31.9342193640 -5.19D+01 3.98D-05 5.64D-07 28.3 + 2.86D-05 5.57D-07 + d= 0,ls=0.0,diis 2 -31.9342197138 -3.50D-07 2.24D-05 2.27D-08 28.8 + 4.25D-06 1.31D-08 + d= 0,ls=0.0,diis 3 -31.9342196982 1.56D-08 1.56D-05 2.87D-08 29.3 + 2.47D-06 1.48D-08 + d= 0,ls=0.0,diis 4 -31.9342197426 -4.44D-08 2.96D-06 1.40D-09 29.8 + 6.09D-07 8.81D-10 + d= 0,ls=0.0,diis 5 -31.9342197449 -2.29D-09 2.91D-07 9.71D-12 30.2 + 5.80D-08 5.19D-12 - Total DFT energy = -31.934218689000 - One electron energy = -78.883735234203 - Coulomb energy = 35.353049421990 - Exchange-Corr. energy = -8.392432915602 - Nuclear repulsion energy = 19.988900038815 + Total DFT energy = -31.934219744902 + One electron energy = -78.884500276314 + Coulomb energy = 35.353430480295 + Exchange-Corr. energy = -8.392444075863 + Nuclear repulsion energy = 19.989294126980 - Numeric. integr. density = 15.000000960569 + Numeric. integr. density = 15.000000986021 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -1698,8 +1698,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-9.6D-07 hess= 1.2D-07 energy= -31.934219 mode=accept - new step= 1.00 predicted energy= -31.934219 + step= 1.00 grad=-9.5D-07 hess= 1.2D-07 energy= -31.934220 mode=accept + new step= 1.00 predicted energy= -31.934220 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1721,14 +1721,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.13073532 0.96053036 1.42184008 - 2 h 1.0000 -1.36529365 0.16831672 0.52178986 - 3 h 1.0000 -0.59028203 -3.11328802 -0.94518031 - 4 h 1.0000 1.35445060 -0.20408610 0.51751793 - 5 li 3.0000 2.08228427 0.97775347 -0.72788557 - 6 li 3.0000 -0.17674510 -1.25749923 0.09631042 - 7 li 3.0000 -1.75051374 1.50432623 -0.72151298 - 8 h 1.0000 -0.24706269 -3.37203151 -0.30043014 + 1 li 3.0000 0.13071375 0.96043864 1.42190494 + 2 h 1.0000 -1.36527453 0.16825667 0.52178864 + 3 h 1.0000 -0.59038263 -3.11320756 -0.94511812 + 4 h 1.0000 1.35444317 -0.20410481 0.51753317 + 5 li 3.0000 2.08207981 0.97783781 -0.72794708 + 6 li 3.0000 -0.17672816 -1.25757092 0.09634400 + 7 li 3.0000 -1.75028005 1.50429728 -0.72160990 + 8 h 1.0000 -0.24699840 -3.37192519 -0.30044635 Atomic Mass ----------- @@ -1737,13 +1737,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9889000388 + Effective nuclear repulsion energy (a.u.) 19.9892941270 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0171860558 0.0647109910 -0.0000884671 + 0.0172790126 0.0643027195 -0.0003152089 NWChem DFT Module @@ -1754,7 +1754,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934218689000 + Total DFT energy = -31.934219744902 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1764,20 +1764,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.247054 1.815139 2.686888 0.000013 -0.000010 0.000026 - 2 h -2.580031 0.318072 0.986040 0.000018 -0.000060 0.000035 - 3 h -1.115471 -5.883261 -1.786132 0.000053 -0.000142 -0.000091 - 4 h 2.559540 -0.385667 0.977967 -0.000004 0.000009 -0.000010 - 5 li 3.934947 1.847686 -1.375504 0.000001 0.000012 -0.000010 - 6 li -0.334000 -2.376329 0.182000 0.000013 0.000132 0.000043 - 7 li -3.307991 2.842764 -1.363462 -0.000002 0.000010 -0.000025 - 8 h -0.466881 -6.372216 -0.567731 -0.000092 0.000050 0.000032 + 1 li 0.247013 1.814966 2.687011 0.000013 -0.000010 0.000025 + 2 h -2.579995 0.317959 0.986038 0.000018 -0.000061 0.000035 + 3 h -1.115661 -5.883109 -1.786014 0.000053 -0.000142 -0.000091 + 4 h 2.559526 -0.385702 0.977996 -0.000005 0.000008 -0.000010 + 5 li 3.934560 1.847846 -1.375621 0.000001 0.000013 -0.000009 + 6 li -0.333968 -2.376464 0.182064 0.000013 0.000131 0.000043 + 7 li -3.307550 2.842710 -1.363645 -0.000002 0.000010 -0.000025 + 8 h -0.466759 -6.372015 -0.567761 -0.000092 0.000051 0.000032 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -31.93421869 -8.4D-07 0.00012 0.00002 0.00209 0.00708 58.0 +@ 5 -31.93421974 -8.4D-07 0.00012 0.00002 0.00209 0.00705 31.6 @@ -1789,85 +1789,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91724 0.00000 - 2 Stretch 1 4 1.91614 -0.00001 - 3 Stretch 1 5 2.90347 0.00000 - 4 Stretch 1 6 2.60216 -0.00001 - 5 Stretch 1 7 2.90324 0.00001 + 1 Stretch 1 2 1.91722 0.00000 + 2 Stretch 1 4 1.91613 -0.00001 + 3 Stretch 1 5 2.90345 0.00000 + 4 Stretch 1 6 2.60215 -0.00001 + 5 Stretch 1 7 2.90320 0.00001 6 Stretch 2 6 1.90437 -0.00003 - 7 Stretch 2 7 1.86524 0.00002 + 7 Stretch 2 7 1.86528 0.00002 8 Stretch 3 8 0.77489 0.00000 - 9 Stretch 4 5 1.86481 0.00001 - 10 Stretch 4 6 1.90569 0.00000 - 11 Stretch 6 8 2.15258 0.00010 - 12 Bend 1 2 6 85.82837 0.00000 - 13 Bend 1 2 7 100.25954 -0.00000 - 14 Bend 1 4 5 100.32629 0.00000 - 15 Bend 1 4 6 85.82229 -0.00000 - 16 Bend 1 5 4 40.48580 -0.00000 - 17 Bend 1 6 8 159.23811 -0.00000 - 18 Bend 1 6 2 47.29327 0.00001 - 19 Bend 1 6 4 47.25744 -0.00000 - 20 Bend 1 7 2 40.52807 -0.00000 - 21 Bend 2 1 4 91.46859 -0.00001 - 22 Bend 2 1 5 100.33168 -0.00000 - 23 Bend 2 1 6 46.87836 -0.00001 - 24 Bend 2 1 7 39.21239 0.00000 - 25 Bend 2 6 8 139.13599 -0.00001 - 26 Bend 2 6 4 92.19048 0.00000 - 27 Bend 3 8 6 80.78240 0.00012 - 28 Bend 4 1 5 39.18790 0.00000 - 29 Bend 4 1 6 46.92026 0.00001 - 30 Bend 4 1 7 100.32581 -0.00001 - 31 Bend 4 6 8 127.58855 0.00000 - 32 Bend 5 1 6 72.98172 0.00001 - 33 Bend 5 1 7 83.55887 -0.00001 - 34 Bend 5 4 6 121.08526 -0.00000 - 35 Bend 6 1 7 72.96355 -0.00001 - 36 Bend 6 2 7 121.08067 -0.00000 - 37 Torsion 1 2 6 8 151.40344 -0.00000 - 38 Torsion 1 2 6 4 -16.34277 0.00000 - 39 Torsion 1 4 6 8 -153.55485 0.00001 - 40 Torsion 1 4 6 2 16.35247 0.00000 - 41 Torsion 1 5 4 6 91.33987 -0.00000 - 42 Torsion 1 6 8 3 167.30023 0.00002 - 43 Torsion 1 6 2 7 99.47105 -0.00000 - 44 Torsion 1 6 4 5 -99.54550 -0.00000 - 45 Torsion 1 7 2 6 -91.30563 -0.00000 - 46 Torsion 2 1 4 5 104.62439 0.00000 - 47 Torsion 2 1 4 6 -16.23299 0.00000 - 48 Torsion 2 1 5 4 -79.49091 0.00001 - 49 Torsion 2 1 6 8 -117.94299 0.00001 - 50 Torsion 2 1 6 4 157.48897 0.00000 - 51 Torsion 2 6 8 3 70.14010 0.00002 - 52 Torsion 2 6 1 4 -157.48897 -0.00000 - 53 Torsion 2 6 1 5 -122.92940 0.00000 - 54 Torsion 2 6 1 7 -34.58623 -0.00001 - 55 Torsion 2 6 4 5 -83.19303 -0.00000 - 56 Torsion 2 7 1 4 79.50853 -0.00000 - 57 Torsion 2 7 1 5 115.07797 0.00000 - 58 Torsion 2 7 1 6 40.94823 -0.00001 - 59 Torsion 3 8 6 4 -125.38425 0.00002 - 60 Torsion 4 1 2 6 16.24441 0.00000 - 61 Torsion 4 1 2 7 -104.60775 0.00000 - 62 Torsion 4 1 6 8 84.56804 0.00001 - 63 Torsion 4 5 1 6 -40.97473 -0.00000 - 64 Torsion 4 5 1 7 -115.08492 0.00000 - 65 Torsion 4 6 1 5 34.55956 0.00000 - 66 Torsion 4 6 1 7 122.90273 -0.00000 - 67 Torsion 4 6 2 7 83.12828 0.00000 - 68 Torsion 5 1 2 6 54.66803 0.00000 - 69 Torsion 5 1 2 7 -66.18413 0.00000 - 70 Torsion 5 1 4 6 -120.85737 0.00000 - 71 Torsion 5 1 6 8 119.12760 0.00001 - 72 Torsion 5 4 1 6 120.85737 -0.00000 - 73 Torsion 5 4 1 7 66.17434 -0.00000 - 74 Torsion 5 4 6 8 106.89965 0.00000 - 75 Torsion 6 1 2 7 -120.85216 0.00000 - 76 Torsion 6 2 1 7 120.85216 -0.00000 - 77 Torsion 6 4 1 7 -54.68303 0.00000 - 78 Torsion 7 1 6 8 -152.52923 0.00000 - 79 Torsion 7 2 6 8 -109.12551 -0.00000 + 9 Stretch 4 5 1.86485 0.00001 + 10 Stretch 4 6 1.90570 0.00000 + 11 Stretch 6 8 2.15241 0.00010 + 12 Bend 1 2 6 85.82853 0.00001 + 13 Bend 1 2 7 100.25693 -0.00000 + 14 Bend 1 4 5 100.32396 0.00000 + 15 Bend 1 4 6 85.82224 -0.00000 + 16 Bend 1 5 4 40.48634 -0.00000 + 17 Bend 1 6 8 159.23933 -0.00000 + 18 Bend 1 6 2 47.29297 0.00001 + 19 Bend 1 6 4 47.25719 -0.00000 + 20 Bend 1 7 2 40.52870 -0.00000 + 21 Bend 2 1 4 91.46801 -0.00001 + 22 Bend 2 1 5 100.32694 -0.00000 + 23 Bend 2 1 6 46.87849 -0.00001 + 24 Bend 2 1 7 39.21437 0.00000 + 25 Bend 2 6 8 139.13762 -0.00001 + 26 Bend 2 6 4 92.18893 0.00000 + 27 Bend 3 8 6 80.78505 0.00012 + 28 Bend 4 1 5 39.18970 0.00000 + 29 Bend 4 1 6 46.92058 0.00001 + 30 Bend 4 1 7 100.32071 -0.00001 + 31 Bend 4 6 8 127.58945 0.00000 + 32 Bend 5 1 6 72.98170 0.00001 + 33 Bend 5 1 7 83.54807 -0.00001 + 34 Bend 5 4 6 121.08146 -0.00000 + 35 Bend 6 1 7 72.96328 -0.00001 + 36 Bend 6 2 7 121.07627 -0.00000 + 37 Torsion 1 2 6 8 151.40542 -0.00000 + 38 Torsion 1 2 6 4 -16.34616 0.00000 + 39 Torsion 1 4 6 8 -153.55608 0.00001 + 40 Torsion 1 4 6 2 16.35586 0.00000 + 41 Torsion 1 5 4 6 91.33764 -0.00000 + 42 Torsion 1 6 8 3 167.28825 0.00002 + 43 Torsion 1 6 2 7 99.46798 -0.00000 + 44 Torsion 1 6 4 5 -99.54264 -0.00000 + 45 Torsion 1 7 2 6 -91.30338 -0.00000 + 46 Torsion 2 1 4 5 104.61696 0.00000 + 47 Torsion 2 1 4 6 -16.23648 0.00000 + 48 Torsion 2 1 5 4 -79.49677 0.00001 + 49 Torsion 2 1 6 8 -117.94731 0.00001 + 50 Torsion 2 1 6 4 157.48404 0.00000 + 51 Torsion 2 6 8 3 70.12269 0.00002 + 52 Torsion 2 6 1 4 -157.48404 -0.00000 + 53 Torsion 2 6 1 5 -122.92134 0.00000 + 54 Torsion 2 6 1 7 -34.58982 -0.00001 + 55 Torsion 2 6 4 5 -83.18678 -0.00000 + 56 Torsion 2 7 1 4 79.51493 -0.00000 + 57 Torsion 2 7 1 5 115.08357 0.00000 + 58 Torsion 2 7 1 6 40.95074 -0.00001 + 59 Torsion 3 8 6 4 -125.39500 0.00002 + 60 Torsion 4 1 2 6 16.24795 0.00000 + 61 Torsion 4 1 2 7 -104.59970 0.00000 + 62 Torsion 4 1 6 8 84.56865 0.00001 + 63 Torsion 4 5 1 6 -40.97703 -0.00000 + 64 Torsion 4 5 1 7 -115.09003 0.00000 + 65 Torsion 4 6 1 5 34.56270 0.00000 + 66 Torsion 4 6 1 7 122.89422 -0.00000 + 67 Torsion 4 6 2 7 83.12182 0.00000 + 68 Torsion 5 1 2 6 54.67417 0.00000 + 69 Torsion 5 1 2 7 -66.17347 0.00000 + 70 Torsion 5 1 4 6 -120.85344 0.00000 + 71 Torsion 5 1 6 8 119.13135 0.00001 + 72 Torsion 5 4 1 6 120.85344 -0.00000 + 73 Torsion 5 4 1 7 66.16406 -0.00000 + 74 Torsion 5 4 6 8 106.90128 0.00000 + 75 Torsion 6 1 2 7 -120.84765 0.00000 + 76 Torsion 6 2 1 7 120.84765 -0.00000 + 77 Torsion 6 4 1 7 -54.68938 0.00000 + 78 Torsion 7 1 6 8 -152.53713 0.00000 + 79 Torsion 7 2 6 8 -109.12660 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1884,39 +1884,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 58.1 - Time prior to 1st pass: 58.1 + Time after variat. SCF: 31.7 + Time prior to 1st pass: 31.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342109030 -5.19D+01 1.81D-04 1.77D-05 59.1 - 1.13D-04 1.75D-05 - d= 0,ls=0.0,diis 2 -31.9342219949 -1.11D-05 1.11D-04 5.92D-07 60.0 - 2.00D-05 3.46D-07 - d= 0,ls=0.0,diis 3 -31.9342216361 3.59D-07 7.87D-05 7.24D-07 60.9 - 1.24D-05 3.65D-07 - d= 0,ls=0.0,diis 4 -31.9342227431 -1.11D-06 1.59D-05 4.12D-08 61.8 - 3.14D-06 2.62D-08 - d= 0,ls=0.0,diis 5 -31.9342228111 -6.79D-08 1.59D-06 2.89D-10 62.7 + d= 0,ls=0.0,diis 1 -31.9342119042 -5.19D+01 1.80D-04 1.78D-05 32.2 + 1.13D-04 1.76D-05 + d= 0,ls=0.0,diis 2 -31.9342230614 -1.12D-05 1.10D-04 5.90D-07 32.7 + 1.99D-05 3.46D-07 + d= 0,ls=0.0,diis 3 -31.9342227135 3.48D-07 7.84D-05 7.15D-07 33.2 + 1.23D-05 3.60D-07 + d= 0,ls=0.0,diis 4 -31.9342238049 -1.09D-06 1.60D-05 4.17D-08 33.7 + 3.15D-06 2.65D-08 + d= 0,ls=0.0,diis 5 -31.9342238738 -6.89D-08 1.58D-06 2.86D-10 34.2 3.00D-07 1.48D-10 - d= 0,ls=0.0,diis 6 -31.9342228114 -3.05D-10 5.04D-07 3.05D-11 63.5 - 1.05D-07 1.76D-11 + d= 0,ls=0.0,diis 6 -31.9342238741 -3.01D-10 5.01D-07 2.96D-11 34.7 + 1.05D-07 1.71D-11 - Total DFT energy = -31.934222811388 - One electron energy = -78.902614968818 - Coulomb energy = 35.362185533553 - Exchange-Corr. energy = -8.392751224846 - Nuclear repulsion energy = 19.998957848723 + Total DFT energy = -31.934223874066 + One electron energy = -78.903746430847 + Coulomb energy = 35.362743173721 + Exchange-Corr. energy = -8.392765935941 + Nuclear repulsion energy = 19.999545319002 - Numeric. integr. density = 15.000000713910 + Numeric. integr. density = 15.000000740808 - Total iterative time = 5.4s + Total iterative time = 3.0s @@ -1926,8 +1926,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-6.1D-06 hess= 2.0D-06 energy= -31.934223 mode=accept - new step= 1.00 predicted energy= -31.934223 + step= 1.00 grad=-6.1D-06 hess= 2.0D-06 energy= -31.934224 mode=accept + new step= 1.00 predicted energy= -31.934224 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -1949,14 +1949,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12882577 0.95858470 1.42167539 - 2 h 1.0000 -1.36443976 0.16315626 0.51874962 - 3 h 1.0000 -0.61067268 -3.11141895 -0.93554030 - 4 h 1.0000 1.35594618 -0.20435958 0.51793112 - 5 li 3.0000 2.08306248 0.98053293 -0.72494596 - 6 li 3.0000 -0.17277481 -1.26035017 0.09640146 - 7 li 3.0000 -1.74837314 1.50020677 -0.72457148 - 8 h 1.0000 -0.23400107 -3.36233003 -0.30725056 + 1 li 3.0000 0.12878958 0.95843599 1.42177841 + 2 h 1.0000 -1.36442487 0.16309014 0.51874577 + 3 h 1.0000 -0.61080121 -3.11124857 -0.93541467 + 4 h 1.0000 1.35593791 -0.20438755 0.51795891 + 5 li 3.0000 2.08276085 0.98062583 -0.72504575 + 6 li 3.0000 -0.17275226 -1.26045233 0.09643032 + 7 li 3.0000 -1.74804303 1.50016820 -0.72471286 + 8 h 1.0000 -0.23389399 -3.36220979 -0.30729084 Atomic Mass ----------- @@ -1965,13 +1965,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9989578487 + Effective nuclear repulsion energy (a.u.) 19.9995453190 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0360060224 0.0415179797 -0.0008161657 + 0.0360620676 0.0407752288 -0.0012292380 NWChem DFT Module @@ -1982,7 +1982,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934222811388 + Total DFT energy = -31.934223874066 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -1992,20 +1992,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.243445 1.811462 2.686577 0.000008 0.000001 0.000038 - 2 h -2.578417 0.308321 0.980295 0.000015 -0.000108 0.000028 - 3 h -1.154004 -5.879729 -1.767915 0.000203 -0.000264 0.000156 - 4 h 2.562367 -0.386184 0.978748 -0.000004 -0.000004 -0.000036 - 5 li 3.936417 1.852939 -1.369949 -0.000002 0.000016 -0.000005 - 6 li -0.326497 -2.381716 0.182172 0.000035 0.000026 0.000052 - 7 li -3.303946 2.834980 -1.369242 0.000006 0.000020 -0.000035 - 8 h -0.442198 -6.353882 -0.580619 -0.000261 0.000314 -0.000198 + 1 li 0.243377 1.811181 2.686772 0.000008 0.000001 0.000037 + 2 h -2.578389 0.308196 0.980287 0.000015 -0.000109 0.000028 + 3 h -1.154247 -5.879407 -1.767677 0.000204 -0.000263 0.000158 + 4 h 2.562351 -0.386236 0.978800 -0.000004 -0.000005 -0.000036 + 5 li 3.935847 1.853114 -1.370138 -0.000003 0.000016 -0.000005 + 6 li -0.326454 -2.381910 0.182227 0.000035 0.000023 0.000052 + 7 li -3.303322 2.834907 -1.369509 0.000007 0.000020 -0.000035 + 8 h -0.441996 -6.353655 -0.580695 -0.000262 0.000316 -0.000199 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -31.93422281 -4.1D-06 0.00031 0.00004 0.01182 0.03802 66.2 +@ 6 -31.93422387 -4.1D-06 0.00032 0.00004 0.01186 0.03807 36.0 @@ -2017,85 +2017,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91777 0.00001 - 2 Stretch 1 4 1.91703 -0.00001 - 3 Stretch 1 5 2.90302 0.00000 - 4 Stretch 1 6 2.60211 -0.00002 - 5 Stretch 1 7 2.90234 0.00002 - 6 Stretch 2 6 1.90389 -0.00004 - 7 Stretch 2 7 1.86573 0.00002 - 8 Stretch 3 8 0.77433 -0.00031 - 9 Stretch 4 5 1.86478 0.00001 - 10 Stretch 4 6 1.90520 -0.00000 - 11 Stretch 6 8 2.14126 -0.00004 - 12 Bend 1 2 6 85.82491 0.00001 - 13 Bend 1 2 7 100.18044 -0.00001 - 14 Bend 1 4 5 100.27308 0.00000 - 15 Bend 1 4 6 85.80911 -0.00001 - 16 Bend 1 5 4 40.52448 -0.00000 - 17 Bend 1 6 8 159.45948 -0.00000 - 18 Bend 1 6 2 47.31123 0.00001 - 19 Bend 1 6 4 47.28629 0.00000 - 20 Bend 1 7 2 40.56883 -0.00000 - 21 Bend 2 1 4 91.42402 -0.00001 - 22 Bend 2 1 5 100.32057 -0.00001 - 23 Bend 2 1 6 46.86386 -0.00002 - 24 Bend 2 1 7 39.25074 0.00001 - 25 Bend 2 6 8 139.27820 -0.00001 - 26 Bend 2 6 4 92.21956 0.00001 - 27 Bend 3 8 6 81.30207 0.00014 - 28 Bend 4 1 5 39.20244 0.00000 - 29 Bend 4 1 6 46.90461 0.00001 - 30 Bend 4 1 7 100.28881 -0.00001 - 31 Bend 4 6 8 127.49923 0.00000 - 32 Bend 5 1 6 73.01434 0.00001 - 33 Bend 5 1 7 83.52207 -0.00001 - 34 Bend 5 4 6 121.17069 0.00000 - 35 Bend 6 1 7 72.99486 -0.00001 - 36 Bend 6 2 7 121.11692 -0.00000 - 37 Torsion 1 2 6 8 151.78724 0.00000 - 38 Torsion 1 2 6 4 -16.40497 -0.00000 - 39 Torsion 1 4 6 8 -153.90112 0.00000 - 40 Torsion 1 4 6 2 16.41175 0.00000 - 41 Torsion 1 5 4 6 91.30860 -0.00001 - 42 Torsion 1 6 8 3 164.94112 0.00002 - 43 Torsion 1 6 2 7 99.37753 -0.00000 - 44 Torsion 1 6 4 5 -99.47772 0.00000 - 45 Torsion 1 7 2 6 -91.26052 -0.00000 - 46 Torsion 2 1 4 5 104.65842 0.00000 - 47 Torsion 2 1 4 6 -16.28234 0.00001 - 48 Torsion 2 1 5 4 -79.43826 0.00001 - 49 Torsion 2 1 6 8 -118.47822 0.00001 - 50 Torsion 2 1 6 4 157.41259 0.00000 - 51 Torsion 2 6 8 3 66.98400 0.00002 - 52 Torsion 2 6 1 4 -157.41259 -0.00000 - 53 Torsion 2 6 1 5 -122.88198 0.00000 - 54 Torsion 2 6 1 7 -34.59781 -0.00001 - 55 Torsion 2 6 4 5 -83.06597 0.00000 - 56 Torsion 2 7 1 4 79.49883 -0.00000 - 57 Torsion 2 7 1 5 115.08370 -0.00000 - 58 Torsion 2 7 1 6 40.91027 -0.00001 - 59 Torsion 3 8 6 4 -127.95160 0.00002 - 60 Torsion 4 1 2 6 16.29348 0.00000 - 61 Torsion 4 1 2 7 -104.59314 0.00000 - 62 Torsion 4 1 6 8 84.10919 0.00001 - 63 Torsion 4 5 1 6 -40.91008 -0.00000 - 64 Torsion 4 5 1 7 -115.06253 0.00001 - 65 Torsion 4 6 1 5 34.53062 0.00000 - 66 Torsion 4 6 1 7 122.81478 -0.00001 - 67 Torsion 4 6 2 7 82.97256 -0.00000 - 68 Torsion 5 1 2 6 54.72259 0.00000 - 69 Torsion 5 1 2 7 -66.16403 0.00000 - 70 Torsion 5 1 4 6 -120.94076 0.00000 - 71 Torsion 5 1 6 8 118.63980 0.00001 - 72 Torsion 5 4 1 6 120.94076 -0.00000 - 73 Torsion 5 4 1 7 66.17338 -0.00000 - 74 Torsion 5 4 6 8 106.62116 0.00000 - 75 Torsion 6 1 2 7 -120.88663 0.00000 - 76 Torsion 6 2 1 7 120.88663 -0.00000 - 77 Torsion 6 4 1 7 -54.76738 -0.00000 - 78 Torsion 7 1 6 8 -153.07603 0.00000 - 79 Torsion 7 2 6 8 -108.83523 -0.00000 + 1 Stretch 1 2 1.91774 0.00001 + 2 Stretch 1 4 1.91701 -0.00001 + 3 Stretch 1 5 2.90299 0.00000 + 4 Stretch 1 6 2.60210 -0.00002 + 5 Stretch 1 7 2.90231 0.00002 + 6 Stretch 2 6 1.90392 -0.00004 + 7 Stretch 2 7 1.86578 0.00002 + 8 Stretch 3 8 0.77433 -0.00032 + 9 Stretch 4 5 1.86483 0.00001 + 10 Stretch 4 6 1.90522 -0.00000 + 11 Stretch 6 8 2.14105 -0.00004 + 12 Bend 1 2 6 85.82454 0.00001 + 13 Bend 1 2 7 100.17795 -0.00001 + 14 Bend 1 4 5 100.27083 0.00000 + 15 Bend 1 4 6 85.80886 -0.00001 + 16 Bend 1 5 4 40.52477 -0.00000 + 17 Bend 1 6 8 159.46021 -0.00000 + 18 Bend 1 6 2 47.31064 0.00001 + 19 Bend 1 6 4 47.28583 0.00000 + 20 Bend 1 7 2 40.56920 0.00000 + 21 Bend 2 1 4 91.42415 -0.00001 + 22 Bend 2 1 5 100.31328 -0.00001 + 23 Bend 2 1 6 46.86482 -0.00002 + 24 Bend 2 1 7 39.25285 0.00001 + 25 Bend 2 6 8 139.28112 -0.00001 + 26 Bend 2 6 4 92.21707 0.00001 + 27 Bend 3 8 6 81.29802 0.00014 + 28 Bend 4 1 5 39.20440 0.00000 + 29 Bend 4 1 6 46.90531 0.00001 + 30 Bend 4 1 7 100.28154 -0.00001 + 31 Bend 4 6 8 127.49992 0.00000 + 32 Bend 5 1 6 73.01342 0.00001 + 33 Bend 5 1 7 83.50613 -0.00001 + 34 Bend 5 4 6 121.16372 0.00000 + 35 Bend 6 1 7 72.99424 -0.00001 + 36 Bend 6 2 7 121.10991 -0.00000 + 37 Torsion 1 2 6 8 151.78856 0.00000 + 38 Torsion 1 2 6 4 -16.40988 -0.00000 + 39 Torsion 1 4 6 8 -153.90181 0.00000 + 40 Torsion 1 4 6 2 16.41663 0.00000 + 41 Torsion 1 5 4 6 91.30558 -0.00001 + 42 Torsion 1 6 8 3 164.92308 0.00002 + 43 Torsion 1 6 2 7 99.37422 -0.00000 + 44 Torsion 1 6 4 5 -99.47476 0.00000 + 45 Torsion 1 7 2 6 -91.25722 -0.00000 + 46 Torsion 2 1 4 5 104.64595 0.00000 + 47 Torsion 2 1 4 6 -16.28763 0.00001 + 48 Torsion 2 1 5 4 -79.44862 0.00001 + 49 Torsion 2 1 6 8 -118.48541 0.00001 + 50 Torsion 2 1 6 4 157.40543 0.00000 + 51 Torsion 2 6 8 3 66.95842 0.00002 + 52 Torsion 2 6 1 4 -157.40543 -0.00000 + 53 Torsion 2 6 1 5 -122.87001 0.00000 + 54 Torsion 2 6 1 7 -34.60270 -0.00001 + 55 Torsion 2 6 4 5 -83.05813 0.00000 + 56 Torsion 2 7 1 4 79.50921 -0.00000 + 57 Torsion 2 7 1 5 115.09201 -0.00000 + 58 Torsion 2 7 1 6 40.91497 -0.00001 + 59 Torsion 3 8 6 4 -127.96940 0.00002 + 60 Torsion 4 1 2 6 16.29871 0.00000 + 61 Torsion 4 1 2 7 -104.58068 0.00000 + 62 Torsion 4 1 6 8 84.10916 0.00001 + 63 Torsion 4 5 1 6 -40.91463 -0.00000 + 64 Torsion 4 5 1 7 -115.07101 0.00000 + 65 Torsion 4 6 1 5 34.53542 0.00000 + 66 Torsion 4 6 1 7 122.80273 -0.00001 + 67 Torsion 4 6 2 7 82.96434 -0.00000 + 68 Torsion 5 1 2 6 54.73126 0.00000 + 69 Torsion 5 1 2 7 -66.14813 0.00000 + 70 Torsion 5 1 4 6 -120.93357 0.00000 + 71 Torsion 5 1 6 8 118.64458 0.00001 + 72 Torsion 5 4 1 6 120.93357 -0.00000 + 73 Torsion 5 4 1 7 66.15732 -0.00000 + 74 Torsion 5 4 6 8 106.62343 0.00000 + 75 Torsion 6 1 2 7 -120.87938 0.00000 + 76 Torsion 6 2 1 7 120.87938 -0.00000 + 77 Torsion 6 4 1 7 -54.77625 -0.00000 + 78 Torsion 7 1 6 8 -153.08812 0.00000 + 79 Torsion 7 2 6 8 -108.83722 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2112,39 +2112,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 66.3 - Time prior to 1st pass: 66.3 + Time after variat. SCF: 36.1 + Time prior to 1st pass: 36.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342178813 -5.19D+01 1.30D-04 1.18D-05 67.3 - 7.14D-05 1.17D-05 - d= 0,ls=0.0,diis 2 -31.9342253580 -7.48D-06 7.50D-05 3.17D-07 68.2 - 1.34D-05 2.01D-07 - d= 0,ls=0.0,diis 3 -31.9342252665 9.15D-08 5.60D-05 3.30D-07 69.0 - 8.74D-06 1.64D-07 - d= 0,ls=0.0,diis 4 -31.9342257502 -4.84D-07 1.34D-05 3.00D-08 69.9 + d= 0,ls=0.0,diis 1 -31.9342189818 -5.19D+01 1.29D-04 1.17D-05 36.7 + 7.12D-05 1.16D-05 + d= 0,ls=0.0,diis 2 -31.9342264146 -7.43D-06 7.39D-05 3.11D-07 37.2 + 1.32D-05 1.98D-07 + d= 0,ls=0.0,diis 3 -31.9342263318 8.28D-08 5.53D-05 3.19D-07 37.6 + 8.62D-06 1.59D-07 + d= 0,ls=0.0,diis 4 -31.9342267980 -4.66D-07 1.34D-05 3.00D-08 38.1 2.55D-06 1.88D-08 - d= 0,ls=0.0,diis 5 -31.9342258005 -5.03D-08 1.14D-06 1.71D-10 70.8 - 2.11D-07 8.55D-11 - d= 0,ls=0.0,diis 6 -31.9342258006 -1.79D-10 3.35D-07 1.23D-11 71.7 - 7.23D-08 7.42D-12 + d= 0,ls=0.0,diis 5 -31.9342268483 -5.03D-08 1.13D-06 1.68D-10 38.6 + 2.10D-07 8.45D-11 + d= 0,ls=0.0,diis 6 -31.9342268485 -1.76D-10 3.30D-07 1.17D-11 39.1 + 7.11D-08 7.12D-12 - Total DFT energy = -31.934225800642 - One electron energy = -78.920431385500 - Coulomb energy = 35.370778399028 - Exchange-Corr. energy = -8.392945414901 - Nuclear repulsion energy = 20.008372600731 + Total DFT energy = -31.934226848507 + One electron energy = -78.921627014234 + Coulomb energy = 35.371365917391 + Exchange-Corr. energy = -8.392959722899 + Nuclear repulsion energy = 20.008993971235 - Numeric. integr. density = 15.000000471759 + Numeric. integr. density = 15.000000501953 - Total iterative time = 5.4s + Total iterative time = 3.0s @@ -2154,8 +2154,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -31.934226 mode=accept - new step= 1.00 predicted energy= -31.934226 + step= 1.00 grad=-4.1D-06 hess= 1.1D-06 energy= -31.934227 mode=accept + new step= 1.00 predicted energy= -31.934227 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2177,14 +2177,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12710897 0.95649452 1.42125994 - 2 h 1.0000 -1.36400898 0.15909204 0.51597676 - 3 h 1.0000 -0.62633188 -3.10685332 -0.92580483 - 4 h 1.0000 1.35697189 -0.20508410 0.51819245 - 5 li 3.0000 2.08383494 0.98194397 -0.72263485 - 6 li 3.0000 -0.16969078 -1.26298694 0.09575883 - 7 li 3.0000 -1.74719500 1.49697027 -0.72685958 - 8 h 1.0000 -0.22311619 -3.35555451 -0.31343943 + 1 li 3.0000 0.12707240 0.95632303 1.42139220 + 2 h 1.0000 -1.36400415 0.15905957 0.51598733 + 3 h 1.0000 -0.62638971 -3.10665110 -0.92568648 + 4 h 1.0000 1.35695942 -0.20510880 0.51823057 + 5 li 3.0000 2.08347678 0.98202227 -0.72277189 + 6 li 3.0000 -0.16968251 -1.26308508 0.09577944 + 7 li 3.0000 -1.74682449 1.49694821 -0.72701291 + 8 h 1.0000 -0.22303477 -3.35548617 -0.31346896 Atomic Mass ----------- @@ -2193,13 +2193,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0083726007 + Effective nuclear repulsion energy (a.u.) 20.0089939712 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0485455810 0.0167534533 -0.0047281633 + 0.0484853342 0.0159469500 -0.0052478779 NWChem DFT Module @@ -2210,7 +2210,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934225800642 + Total DFT energy = -31.934226848507 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2220,20 +2220,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.240201 1.807513 2.685792 0.000001 0.000006 0.000045 - 2 h -2.577603 0.300640 0.975055 0.000004 -0.000125 0.000020 - 3 h -1.183596 -5.871101 -1.749517 0.000237 -0.000224 0.000193 - 4 h 2.564305 -0.387553 0.979242 -0.000001 -0.000011 -0.000053 - 5 li 3.937877 1.855605 -1.365582 -0.000006 0.000012 -0.000001 - 6 li -0.320669 -2.386699 0.180958 0.000051 -0.000096 0.000024 - 7 li -3.301720 2.828864 -1.373565 0.000010 0.000023 -0.000036 - 8 h -0.421628 -6.341079 -0.592315 -0.000296 0.000414 -0.000191 + 1 li 0.240132 1.807188 2.686042 0.000001 0.000006 0.000043 + 2 h -2.577594 0.300579 0.975075 0.000003 -0.000125 0.000021 + 3 h -1.183705 -5.870719 -1.749294 0.000238 -0.000222 0.000194 + 4 h 2.564281 -0.387599 0.979314 -0.000001 -0.000011 -0.000053 + 5 li 3.937200 1.855753 -1.365841 -0.000007 0.000013 -0.000001 + 6 li -0.320653 -2.386885 0.180997 0.000051 -0.000099 0.000023 + 7 li -3.301020 2.828822 -1.373855 0.000012 0.000023 -0.000035 + 8 h -0.421475 -6.340949 -0.592370 -0.000297 0.000414 -0.000191 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -31.93422580 -3.0D-06 0.00035 0.00005 0.00974 0.02923 74.4 +@ 7 -31.93422685 -3.0D-06 0.00035 0.00005 0.00971 0.02909 40.4 @@ -2245,85 +2245,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91803 0.00001 - 2 Stretch 1 4 1.91764 -0.00001 - 3 Stretch 1 5 2.90271 0.00000 - 4 Stretch 1 6 2.60214 -0.00002 - 5 Stretch 1 7 2.90165 0.00002 - 6 Stretch 2 6 1.90402 -0.00005 - 7 Stretch 2 7 1.86585 0.00002 + 1 Stretch 1 2 1.91799 0.00001 + 2 Stretch 1 4 1.91761 -0.00001 + 3 Stretch 1 5 2.90269 0.00000 + 4 Stretch 1 6 2.60213 -0.00002 + 5 Stretch 1 7 2.90162 0.00002 + 6 Stretch 2 6 1.90407 -0.00005 + 7 Stretch 2 7 1.86589 0.00002 8 Stretch 3 8 0.77423 -0.00035 - 9 Stretch 4 5 1.86468 0.00000 - 10 Stretch 4 6 1.90481 -0.00001 - 11 Stretch 6 8 2.13287 -0.00019 - 12 Bend 1 2 6 85.81540 0.00000 - 13 Bend 1 2 7 100.13373 -0.00001 - 14 Bend 1 4 5 100.23988 0.00000 - 15 Bend 1 4 6 85.80406 -0.00001 - 16 Bend 1 5 4 40.55044 -0.00000 - 17 Bend 1 6 8 159.62134 -0.00000 - 18 Bend 1 6 2 47.31819 0.00001 - 19 Bend 1 6 4 47.30494 0.00000 - 20 Bend 1 7 2 40.59448 0.00000 - 21 Bend 2 1 4 91.40358 -0.00001 - 22 Bend 2 1 5 100.31774 -0.00001 - 23 Bend 2 1 6 46.86641 -0.00002 - 24 Bend 2 1 7 39.27179 0.00001 - 25 Bend 2 6 8 139.41131 -0.00002 - 26 Bend 2 6 4 92.23416 0.00002 - 27 Bend 3 8 6 81.35186 0.00010 - 28 Bend 4 1 5 39.20968 0.00000 - 29 Bend 4 1 6 46.89099 0.00000 - 30 Bend 4 1 7 100.28045 -0.00001 - 31 Bend 4 6 8 127.40992 0.00000 - 32 Bend 5 1 6 73.03064 0.00000 - 33 Bend 5 1 7 83.51281 -0.00001 - 34 Bend 5 4 6 121.22471 0.00000 - 35 Bend 6 1 7 73.02776 -0.00001 - 36 Bend 6 2 7 121.15483 -0.00000 - 37 Torsion 1 2 6 8 152.07324 0.00001 - 38 Torsion 1 2 6 4 -16.44416 -0.00000 - 39 Torsion 1 4 6 8 -154.16768 0.00000 - 40 Torsion 1 4 6 2 16.44777 0.00000 - 41 Torsion 1 5 4 6 91.29290 -0.00001 - 42 Torsion 1 6 8 3 163.02481 0.00001 - 43 Torsion 1 6 2 7 99.31820 -0.00001 - 44 Torsion 1 6 4 5 -99.43730 0.00000 - 45 Torsion 1 7 2 6 -91.22815 0.00000 - 46 Torsion 2 1 4 5 104.67750 0.00000 - 47 Torsion 2 1 4 6 -16.31656 0.00001 - 48 Torsion 2 1 5 4 -79.41145 0.00001 - 49 Torsion 2 1 6 8 -118.94825 0.00001 - 50 Torsion 2 1 6 4 157.36463 0.00000 - 51 Torsion 2 6 8 3 64.40822 0.00002 - 52 Torsion 2 6 1 4 -157.36463 -0.00000 - 53 Torsion 2 6 1 5 -122.85334 0.00000 - 54 Torsion 2 6 1 7 -34.59381 -0.00001 - 55 Torsion 2 6 4 5 -82.98953 0.00001 - 56 Torsion 2 7 1 4 79.48480 -0.00000 - 57 Torsion 2 7 1 5 115.07711 -0.00000 - 58 Torsion 2 7 1 6 40.88501 -0.00001 - 59 Torsion 3 8 6 4 -130.09476 0.00003 - 60 Torsion 4 1 2 6 16.32330 0.00000 - 61 Torsion 4 1 2 7 -104.59925 0.00000 - 62 Torsion 4 1 6 8 83.68712 0.00001 - 63 Torsion 4 5 1 6 -40.86705 -0.00000 - 64 Torsion 4 5 1 7 -115.05604 0.00001 - 65 Torsion 4 6 1 5 34.51129 0.00000 - 66 Torsion 4 6 1 7 122.77082 -0.00001 - 67 Torsion 4 6 2 7 82.87405 -0.00001 - 68 Torsion 5 1 2 6 54.75508 -0.00000 - 69 Torsion 5 1 2 7 -66.16747 0.00000 - 70 Torsion 5 1 4 6 -120.99406 0.00000 - 71 Torsion 5 1 6 8 118.19842 0.00001 - 72 Torsion 5 4 1 6 120.99406 -0.00000 - 73 Torsion 5 4 1 7 66.17444 -0.00000 - 74 Torsion 5 4 6 8 106.39502 0.00000 - 75 Torsion 6 1 2 7 -120.92255 0.00000 - 76 Torsion 6 2 1 7 120.92255 -0.00000 - 77 Torsion 6 4 1 7 -54.81961 -0.00000 - 78 Torsion 7 1 6 8 -153.54206 0.00000 - 79 Torsion 7 2 6 8 -108.60856 -0.00000 + 9 Stretch 4 5 1.86472 0.00000 + 10 Stretch 4 6 1.90484 -0.00001 + 11 Stretch 6 8 2.13271 -0.00019 + 12 Bend 1 2 6 85.81451 0.00000 + 13 Bend 1 2 7 100.13231 -0.00001 + 14 Bend 1 4 5 100.23850 0.00000 + 15 Bend 1 4 6 85.80366 -0.00001 + 16 Bend 1 5 4 40.55018 -0.00000 + 17 Bend 1 6 8 159.62033 -0.00000 + 18 Bend 1 6 2 47.31733 0.00001 + 19 Bend 1 6 4 47.30422 0.00000 + 20 Bend 1 7 2 40.59426 0.00000 + 21 Bend 2 1 4 91.40469 -0.00001 + 22 Bend 2 1 5 100.30887 -0.00001 + 23 Bend 2 1 6 46.86817 -0.00002 + 24 Bend 2 1 7 39.27343 0.00001 + 25 Bend 2 6 8 139.41457 -0.00002 + 26 Bend 2 6 4 92.23096 0.00002 + 27 Bend 3 8 6 81.34101 0.00010 + 28 Bend 4 1 5 39.21132 0.00000 + 29 Bend 4 1 6 46.89212 0.00000 + 30 Bend 4 1 7 100.27209 -0.00001 + 31 Bend 4 6 8 127.41058 0.00000 + 32 Bend 5 1 6 73.02868 0.00000 + 33 Bend 5 1 7 83.49404 -0.00001 + 34 Bend 5 4 6 121.21497 0.00000 + 35 Bend 6 1 7 73.02658 -0.00001 + 36 Bend 6 2 7 121.14583 -0.00000 + 37 Torsion 1 2 6 8 152.07178 0.00001 + 38 Torsion 1 2 6 4 -16.44963 -0.00000 + 39 Torsion 1 4 6 8 -154.16606 0.00000 + 40 Torsion 1 4 6 2 16.45320 0.00000 + 41 Torsion 1 5 4 6 91.28969 -0.00001 + 42 Torsion 1 6 8 3 163.01307 0.00001 + 43 Torsion 1 6 2 7 99.31579 -0.00001 + 44 Torsion 1 6 4 5 -99.43518 0.00000 + 45 Torsion 1 7 2 6 -91.22450 0.00000 + 46 Torsion 2 1 4 5 104.66135 0.00000 + 47 Torsion 2 1 4 6 -16.32271 0.00001 + 48 Torsion 2 1 5 4 -79.42531 0.00001 + 49 Torsion 2 1 6 8 -118.95506 0.00001 + 50 Torsion 2 1 6 4 157.35657 0.00000 + 51 Torsion 2 6 8 3 64.39146 0.00002 + 52 Torsion 2 6 1 4 -157.35657 -0.00000 + 53 Torsion 2 6 1 5 -122.83935 0.00000 + 54 Torsion 2 6 1 7 -34.59928 -0.00001 + 55 Torsion 2 6 4 5 -82.98198 0.00001 + 56 Torsion 2 7 1 4 79.49796 -0.00000 + 57 Torsion 2 7 1 5 115.08701 -0.00000 + 58 Torsion 2 7 1 6 40.89158 -0.00001 + 59 Torsion 3 8 6 4 -130.10656 0.00003 + 60 Torsion 4 1 2 6 16.32928 0.00000 + 61 Torsion 4 1 2 7 -104.58395 0.00000 + 62 Torsion 4 1 6 8 83.68838 0.00001 + 63 Torsion 4 5 1 6 -40.87367 -0.00000 + 64 Torsion 4 5 1 7 -115.06684 0.00001 + 65 Torsion 4 6 1 5 34.51722 0.00000 + 66 Torsion 4 6 1 7 122.75728 -0.00001 + 67 Torsion 4 6 2 7 82.86615 -0.00001 + 68 Torsion 5 1 2 6 54.76473 -0.00000 + 69 Torsion 5 1 2 7 -66.14850 0.00000 + 70 Torsion 5 1 4 6 -120.98406 0.00000 + 71 Torsion 5 1 6 8 118.20560 0.00001 + 72 Torsion 5 4 1 6 120.98406 -0.00000 + 73 Torsion 5 4 1 7 66.15474 -0.00000 + 74 Torsion 5 4 6 8 106.39875 0.00000 + 75 Torsion 6 1 2 7 -120.91323 0.00000 + 76 Torsion 6 2 1 7 120.91323 -0.00000 + 77 Torsion 6 4 1 7 -54.82932 -0.00000 + 78 Torsion 7 1 6 8 -153.55434 0.00000 + 79 Torsion 7 2 6 8 -108.61243 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2340,39 +2340,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 74.5 - Time prior to 1st pass: 74.5 + Time after variat. SCF: 40.5 + Time prior to 1st pass: 40.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342211415 -5.20D+01 1.42D-04 1.13D-05 75.4 - 8.98D-05 1.12D-05 - d= 0,ls=0.0,diis 2 -31.9342284113 -7.27D-06 5.84D-05 2.35D-07 76.3 - 1.16D-05 1.65D-07 - d= 0,ls=0.0,diis 3 -31.9342284316 -2.03D-08 4.61D-05 1.93D-07 77.2 - 7.18D-06 9.52D-08 - d= 0,ls=0.0,diis 4 -31.9342286919 -2.60D-07 1.34D-05 3.02D-08 78.2 - 2.49D-06 1.84D-08 - d= 0,ls=0.0,diis 5 -31.9342287428 -5.10D-08 1.02D-06 1.45D-10 79.0 - 1.98D-07 7.33D-11 - d= 0,ls=0.0,diis 6 -31.9342287430 -1.52D-10 2.49D-07 9.40D-12 79.9 - 6.66D-08 6.59D-12 + d= 0,ls=0.0,diis 1 -31.9342222286 -5.20D+01 1.41D-04 1.13D-05 41.1 + 9.00D-05 1.11D-05 + d= 0,ls=0.0,diis 2 -31.9342294583 -7.23D-06 5.73D-05 2.31D-07 41.6 + 1.15D-05 1.63D-07 + d= 0,ls=0.0,diis 3 -31.9342294843 -2.60D-08 4.53D-05 1.85D-07 42.1 + 7.06D-06 9.14D-08 + d= 0,ls=0.0,diis 4 -31.9342297322 -2.48D-07 1.34D-05 2.99D-08 42.6 + 2.48D-06 1.82D-08 + d= 0,ls=0.0,diis 5 -31.9342297828 -5.06D-08 1.01D-06 1.43D-10 43.1 + 1.97D-07 7.28D-11 + d= 0,ls=0.0,diis 6 -31.9342297829 -1.50D-10 2.44D-07 9.11D-12 43.6 + 6.57D-08 6.43D-12 - Total DFT energy = -31.934228742989 - One electron energy = -78.936894660572 - Coulomb energy = 35.378701707739 - Exchange-Corr. energy = -8.393046759601 - Nuclear repulsion energy = 20.017010969445 + Total DFT energy = -31.934229782916 + One electron energy = -78.937985212817 + Coulomb energy = 35.379236430820 + Exchange-Corr. energy = -8.393058880488 + Nuclear repulsion energy = 20.017577879569 - Numeric. integr. density = 15.000000180390 + Numeric. integr. density = 15.000000214304 - Total iterative time = 5.4s + Total iterative time = 3.1s @@ -2382,8 +2382,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -31.934229 mode=accept - new step= 1.00 predicted energy= -31.934229 + step= 1.00 grad=-4.2D-06 hess= 1.3D-06 energy= -31.934230 mode=accept + new step= 1.00 predicted energy= -31.934230 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2405,14 +2405,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12534296 0.95429445 1.42064102 - 2 h 1.0000 -1.36382355 0.15571939 0.51309555 - 3 h 1.0000 -0.64074852 -3.10069379 -0.91484057 - 4 h 1.0000 1.35776875 -0.20598467 0.51847302 - 5 li 3.0000 2.08480196 0.98273487 -0.72039152 - 6 li 3.0000 -0.16690046 -1.26552283 0.09444779 - 7 li 3.0000 -1.74660976 1.49436350 -0.72876049 - 8 h 1.0000 -0.21225841 -3.35088899 -0.32021551 + 1 li 3.0000 0.12530871 0.95411834 1.42080005 + 2 h 1.0000 -1.36382848 0.15573170 0.51312233 + 3 h 1.0000 -0.64075643 -3.10051264 -0.91474368 + 4 h 1.0000 1.35775658 -0.20599381 0.51852371 + 5 li 3.0000 2.08441853 0.98279665 -0.72055351 + 6 li 3.0000 -0.16690396 -1.26559897 0.09445800 + 7 li 3.0000 -1.74622698 1.49436114 -0.72891711 + 8 h 1.0000 -0.21219499 -3.35088049 -0.32024050 Atomic Mass ----------- @@ -2421,13 +2421,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0170109694 + Effective nuclear repulsion energy (a.u.) 20.0175778796 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0582836310 -0.0080088734 -0.0107281940 + 0.0581384609 -0.0087376381 -0.0112927165 NWChem DFT Module @@ -2438,7 +2438,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934228742989 + Total DFT energy = -31.934229782916 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2448,20 +2448,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.236864 1.803355 2.684622 -0.000008 0.000006 0.000047 - 2 h -2.577253 0.294267 0.969610 -0.000014 -0.000114 0.000012 - 3 h -1.210839 -5.859462 -1.728798 0.000167 -0.000068 0.000089 - 4 h 2.565811 -0.389255 0.979772 0.000004 -0.000011 -0.000064 - 5 li 3.939704 1.857100 -1.361343 -0.000010 0.000004 0.000003 - 6 li -0.315396 -2.391491 0.178480 0.000064 -0.000230 -0.000033 - 7 li -3.300614 2.823938 -1.377158 0.000012 0.000020 -0.000028 - 8 h -0.401110 -6.332262 -0.605120 -0.000214 0.000394 -0.000026 + 1 li 0.236799 1.803022 2.684923 -0.000008 0.000005 0.000045 + 2 h -2.577262 0.294290 0.969661 -0.000015 -0.000113 0.000012 + 3 h -1.210854 -5.859119 -1.728615 0.000167 -0.000065 0.000089 + 4 h 2.565788 -0.389272 0.979868 0.000004 -0.000010 -0.000064 + 5 li 3.938980 1.857216 -1.361649 -0.000011 0.000004 0.000003 + 6 li -0.315403 -2.391635 0.178500 0.000064 -0.000233 -0.000034 + 7 li -3.299890 2.823933 -1.377454 0.000013 0.000020 -0.000027 + 8 h -0.400990 -6.332246 -0.605167 -0.000213 0.000392 -0.000025 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -31.93422874 -2.9D-06 0.00033 0.00004 0.00955 0.02686 82.5 +@ 8 -31.93422978 -2.9D-06 0.00033 0.00004 0.00952 0.02676 44.8 @@ -2473,85 +2473,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91807 0.00001 - 2 Stretch 1 4 1.91808 -0.00000 + 1 Stretch 1 2 1.91803 0.00001 + 2 Stretch 1 4 1.91804 -0.00000 3 Stretch 1 5 2.90247 -0.00000 - 4 Stretch 1 6 2.60227 -0.00002 - 5 Stretch 1 7 2.90100 0.00002 - 6 Stretch 2 6 1.90468 -0.00004 - 7 Stretch 2 7 1.86566 0.00002 - 8 Stretch 3 8 0.77445 -0.00019 - 9 Stretch 4 5 1.86452 -0.00000 - 10 Stretch 4 6 1.90448 -0.00001 - 11 Stretch 6 8 2.12668 -0.00033 - 12 Bend 1 2 6 85.80086 0.00000 - 13 Bend 1 2 7 100.10848 -0.00001 - 14 Bend 1 4 5 100.21833 0.00000 - 15 Bend 1 4 6 85.80621 -0.00001 - 16 Bend 1 5 4 40.56897 -0.00000 - 17 Bend 1 6 8 159.75580 -0.00000 - 18 Bend 1 6 2 47.31541 0.00001 - 19 Bend 1 6 4 47.31626 0.00001 - 20 Bend 1 7 2 40.61029 0.00000 - 21 Bend 2 1 4 91.40113 -0.00001 - 22 Bend 2 1 5 100.32275 -0.00001 - 23 Bend 2 1 6 46.88373 -0.00001 - 24 Bend 2 1 7 39.28123 0.00000 - 25 Bend 2 6 8 139.56499 -0.00002 - 26 Bend 2 6 4 92.23612 0.00002 - 27 Bend 3 8 6 81.06713 0.00001 - 28 Bend 4 1 5 39.21270 -0.00000 - 29 Bend 4 1 6 46.87752 0.00000 - 30 Bend 4 1 7 100.29617 -0.00001 - 31 Bend 4 6 8 127.30230 -0.00000 - 32 Bend 5 1 6 73.03671 -0.00000 - 33 Bend 5 1 7 83.52667 -0.00001 - 34 Bend 5 4 6 121.26025 -0.00000 - 35 Bend 6 1 7 73.06691 -0.00001 - 36 Bend 6 2 7 121.19990 -0.00000 - 37 Torsion 1 2 6 8 152.31790 0.00001 - 38 Torsion 1 2 6 4 -16.46844 -0.00000 - 39 Torsion 1 4 6 8 -154.40827 0.00000 - 40 Torsion 1 4 6 2 16.46821 0.00000 - 41 Torsion 1 5 4 6 91.28919 -0.00001 - 42 Torsion 1 6 8 3 161.17122 0.00001 - 43 Torsion 1 6 2 7 99.28106 -0.00001 - 44 Torsion 1 6 4 5 -99.41432 0.00000 - 45 Torsion 1 7 2 6 -91.20417 0.00000 - 46 Torsion 2 1 4 5 104.68775 0.00000 - 47 Torsion 2 1 4 6 -16.34230 0.00000 - 48 Torsion 2 1 5 4 -79.40229 0.00001 - 49 Torsion 2 1 6 8 -119.45023 0.00001 - 50 Torsion 2 1 6 4 157.33472 -0.00000 - 51 Torsion 2 6 8 3 61.89869 0.00002 - 52 Torsion 2 6 1 4 -157.33472 0.00000 - 53 Torsion 2 6 1 5 -122.83702 -0.00000 - 54 Torsion 2 6 1 7 -34.57582 -0.00001 - 55 Torsion 2 6 4 5 -82.94611 0.00001 - 56 Torsion 2 7 1 4 79.46461 -0.00000 - 57 Torsion 2 7 1 5 115.05974 -0.00000 - 58 Torsion 2 7 1 6 40.86648 -0.00001 - 59 Torsion 3 8 6 4 -132.24118 0.00003 - 60 Torsion 4 1 2 6 16.34059 0.00000 - 61 Torsion 4 1 2 7 -104.62481 0.00000 - 62 Torsion 4 1 6 8 83.21506 0.00001 - 63 Torsion 4 5 1 6 -40.83583 -0.00000 - 64 Torsion 4 5 1 7 -115.06163 0.00001 - 65 Torsion 4 6 1 5 34.49769 -0.00000 - 66 Torsion 4 6 1 7 122.75890 -0.00001 - 67 Torsion 4 6 2 7 82.81262 -0.00001 - 68 Torsion 5 1 2 6 54.77390 -0.00000 - 69 Torsion 5 1 2 7 -66.19151 0.00000 - 70 Torsion 5 1 4 6 -121.03004 0.00000 - 71 Torsion 5 1 6 8 117.71275 0.00001 - 72 Torsion 5 4 1 6 121.03004 -0.00000 - 73 Torsion 5 4 1 7 66.17855 -0.00000 - 74 Torsion 5 4 6 8 106.17741 0.00000 - 75 Torsion 6 1 2 7 -120.96541 0.00000 - 76 Torsion 6 2 1 7 120.96541 -0.00000 - 77 Torsion 6 4 1 7 -54.85150 -0.00000 - 78 Torsion 7 1 6 8 -154.02604 0.00001 - 79 Torsion 7 2 6 8 -108.40103 -0.00000 + 4 Stretch 1 6 2.60225 -0.00002 + 5 Stretch 1 7 2.90100 0.00001 + 6 Stretch 2 6 1.90475 -0.00004 + 7 Stretch 2 7 1.86570 0.00002 + 8 Stretch 3 8 0.77446 -0.00018 + 9 Stretch 4 5 1.86456 -0.00000 + 10 Stretch 4 6 1.90452 -0.00001 + 11 Stretch 6 8 2.12660 -0.00033 + 12 Bend 1 2 6 85.79945 0.00000 + 13 Bend 1 2 7 100.10861 -0.00001 + 14 Bend 1 4 5 100.21830 0.00000 + 15 Bend 1 4 6 85.80560 -0.00001 + 16 Bend 1 5 4 40.56800 -0.00000 + 17 Bend 1 6 8 159.75299 -0.00000 + 18 Bend 1 6 2 47.31436 0.00001 + 19 Bend 1 6 4 47.31536 0.00001 + 20 Bend 1 7 2 40.60933 0.00000 + 21 Bend 2 1 4 91.40323 -0.00001 + 22 Bend 2 1 5 100.31282 -0.00001 + 23 Bend 2 1 6 46.88619 -0.00001 + 24 Bend 2 1 7 39.28206 0.00000 + 25 Bend 2 6 8 139.56857 -0.00002 + 26 Bend 2 6 4 92.23250 0.00002 + 27 Bend 3 8 6 81.05294 0.00001 + 28 Bend 4 1 5 39.21369 -0.00000 + 29 Bend 4 1 6 46.87904 0.00000 + 30 Bend 4 1 7 100.28718 -0.00001 + 31 Bend 4 6 8 127.30262 -0.00000 + 32 Bend 5 1 6 73.03362 -0.00000 + 33 Bend 5 1 7 83.50633 -0.00001 + 34 Bend 5 4 6 121.24822 -0.00000 + 35 Bend 6 1 7 73.06500 -0.00001 + 36 Bend 6 2 7 121.18928 -0.00000 + 37 Torsion 1 2 6 8 152.31361 0.00001 + 38 Torsion 1 2 6 4 -16.47408 -0.00000 + 39 Torsion 1 4 6 8 -154.40439 0.00000 + 40 Torsion 1 4 6 2 16.47381 0.00000 + 41 Torsion 1 5 4 6 91.28611 -0.00001 + 42 Torsion 1 6 8 3 161.16426 0.00001 + 43 Torsion 1 6 2 7 99.28011 -0.00001 + 44 Torsion 1 6 4 5 -99.41360 0.00000 + 45 Torsion 1 7 2 6 -91.20056 0.00000 + 46 Torsion 2 1 4 5 104.66884 0.00000 + 47 Torsion 2 1 4 6 -16.34887 0.00000 + 48 Torsion 2 1 5 4 -79.41884 0.00001 + 49 Torsion 2 1 6 8 -119.45664 0.00001 + 50 Torsion 2 1 6 4 157.32634 -0.00000 + 51 Torsion 2 6 8 3 61.88930 0.00002 + 52 Torsion 2 6 1 4 -157.32634 0.00000 + 53 Torsion 2 6 1 5 -122.82206 -0.00000 + 54 Torsion 2 6 1 7 -34.58147 -0.00001 + 55 Torsion 2 6 4 5 -82.93979 0.00001 + 56 Torsion 2 7 1 4 79.47986 -0.00000 + 57 Torsion 2 7 1 5 115.07056 -0.00000 + 58 Torsion 2 7 1 6 40.87469 -0.00001 + 59 Torsion 3 8 6 4 -132.24895 0.00003 + 60 Torsion 4 1 2 6 16.34691 0.00000 + 61 Torsion 4 1 2 7 -104.60749 0.00000 + 62 Torsion 4 1 6 8 83.21702 0.00001 + 63 Torsion 4 5 1 6 -40.84429 -0.00000 + 64 Torsion 4 5 1 7 -115.07398 0.00001 + 65 Torsion 4 6 1 5 34.50428 -0.00000 + 66 Torsion 4 6 1 7 122.74486 -0.00001 + 67 Torsion 4 6 2 7 82.80602 -0.00001 + 68 Torsion 5 1 2 6 54.78368 -0.00000 + 69 Torsion 5 1 2 7 -66.17072 0.00000 + 70 Torsion 5 1 4 6 -121.01772 0.00000 + 71 Torsion 5 1 6 8 117.72130 0.00001 + 72 Torsion 5 4 1 6 121.01772 -0.00000 + 73 Torsion 5 4 1 7 66.15654 -0.00000 + 74 Torsion 5 4 6 8 106.18201 0.00000 + 75 Torsion 6 1 2 7 -120.95439 0.00000 + 76 Torsion 6 2 1 7 120.95439 -0.00000 + 77 Torsion 6 4 1 7 -54.86118 -0.00000 + 78 Torsion 7 1 6 8 -154.03811 0.00001 + 79 Torsion 7 2 6 8 -108.40629 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2568,39 +2568,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 82.6 - Time prior to 1st pass: 82.6 + Time after variat. SCF: 44.9 + Time prior to 1st pass: 44.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342264034 -5.20D+01 1.36D-04 8.02D-06 83.6 - 9.18D-05 7.89D-06 - d= 0,ls=0.0,diis 2 -31.9342314814 -5.08D-06 4.24D-05 1.31D-07 84.5 - 9.60D-06 9.57D-08 - d= 0,ls=0.0,diis 3 -31.9342315147 -3.33D-08 3.35D-05 9.55D-08 85.4 - 5.34D-06 4.68D-08 - d= 0,ls=0.0,diis 4 -31.9342316380 -1.23D-07 1.06D-05 1.89D-08 86.3 - 1.97D-06 1.14D-08 - d= 0,ls=0.0,diis 5 -31.9342316698 -3.18D-08 8.69D-07 9.49D-11 87.2 - 1.76D-07 4.89D-11 - d= 0,ls=0.0,diis 6 -31.9342316699 -1.04D-10 1.81D-07 8.75D-12 88.1 - 6.25D-08 6.75D-12 + d= 0,ls=0.0,diis 1 -31.9342273714 -5.20D+01 1.37D-04 8.18D-06 45.5 + 9.24D-05 8.04D-06 + d= 0,ls=0.0,diis 2 -31.9342325459 -5.17D-06 4.23D-05 1.32D-07 46.0 + 9.62D-06 9.65D-08 + d= 0,ls=0.0,diis 3 -31.9342325820 -3.61D-08 3.34D-05 9.45D-08 46.5 + 5.33D-06 4.63D-08 + d= 0,ls=0.0,diis 4 -31.9342327032 -1.21D-07 1.06D-05 1.91D-08 46.9 + 1.97D-06 1.15D-08 + d= 0,ls=0.0,diis 5 -31.9342327353 -3.21D-08 8.81D-07 9.65D-11 47.4 + 1.77D-07 4.97D-11 + d= 0,ls=0.0,diis 6 -31.9342327354 -1.06D-10 1.81D-07 8.84D-12 47.9 + 6.27D-08 6.81D-12 - Total DFT energy = -31.934231669857 - One electron energy = -78.945177418093 - Coulomb energy = 35.382658185569 - Exchange-Corr. energy = -8.393035450430 - Nuclear repulsion energy = 20.021323013097 + Total DFT energy = -31.934232735401 + One electron energy = -78.946207620960 + Coulomb energy = 35.383161475640 + Exchange-Corr. energy = -8.393045806233 + Nuclear repulsion energy = 20.021859216152 - Numeric. integr. density = 14.999999917893 + Numeric. integr. density = 14.999999951387 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -2610,8 +2610,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.7D-06 hess= 7.6D-07 energy= -31.934232 mode=accept - new step= 1.00 predicted energy= -31.934232 + step= 1.00 grad=-3.7D-06 hess= 7.7D-07 energy= -31.934233 mode=accept + new step= 1.00 predicted energy= -31.934233 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2633,14 +2633,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.12388499 0.95279868 1.42009933 - 2 h 1.0000 -1.36375838 0.15388853 0.51068380 - 3 h 1.0000 -0.65260321 -3.09659627 -0.90496817 - 4 h 1.0000 1.35829437 -0.20642419 0.51883725 - 5 li 3.0000 2.08586974 0.98349995 -0.71835477 - 6 li 3.0000 -0.16478055 -1.26711087 0.09288215 - 7 li 3.0000 -1.74641618 1.49320300 -0.72996073 - 8 h 1.0000 -0.20291782 -3.34923691 -0.32676955 + 1 li 3.0000 0.12383691 0.95261015 1.42027539 + 2 h 1.0000 -1.36376664 0.15391103 0.51069606 + 3 h 1.0000 -0.65273763 -3.09643492 -0.90478064 + 4 h 1.0000 1.35829302 -0.20641874 0.51890196 + 5 li 3.0000 2.08549774 0.98356285 -0.71850328 + 6 li 3.0000 -0.16476383 -1.26717754 0.09286713 + 7 li 3.0000 -1.74603258 1.49319608 -0.73013403 + 8 h 1.0000 -0.20275402 -3.34922699 -0.32687330 Atomic Mass ----------- @@ -2649,13 +2649,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0213230131 + Effective nuclear repulsion energy (a.u.) 20.0218592162 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0655526311 -0.0211584267 -0.0155312055 + 0.0654779450 -0.0219113657 -0.0161387876 NWChem DFT Module @@ -2666,7 +2666,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934231669857 + Total DFT energy = -31.934232735401 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -2676,20 +2676,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.234109 1.800528 2.683599 -0.000018 0.000001 0.000045 - 2 h -2.577130 0.290807 0.965052 -0.000032 -0.000084 0.000007 - 3 h -1.233241 -5.851718 -1.710142 0.000041 0.000104 -0.000065 - 4 h 2.566804 -0.390085 0.980460 0.000008 -0.000003 -0.000066 - 5 li 3.941722 1.858545 -1.357494 -0.000012 -0.000006 0.000005 - 6 li -0.311390 -2.394492 0.175522 0.000076 -0.000323 -0.000087 - 7 li -3.300248 2.821745 -1.379426 0.000011 0.000013 -0.000015 - 8 h -0.383459 -6.329140 -0.617505 -0.000074 0.000297 0.000175 + 1 li 0.234018 1.800172 2.683931 -0.000018 0.000001 0.000043 + 2 h -2.577145 0.290850 0.965076 -0.000034 -0.000081 0.000007 + 3 h -1.233495 -5.851414 -1.709787 0.000040 0.000108 -0.000067 + 4 h 2.566802 -0.390075 0.980583 0.000009 -0.000002 -0.000065 + 5 li 3.941019 1.858664 -1.357774 -0.000013 -0.000006 0.000006 + 6 li -0.311358 -2.394618 0.175493 0.000076 -0.000326 -0.000088 + 7 li -3.299523 2.821731 -1.379753 0.000012 0.000012 -0.000014 + 8 h -0.383150 -6.329121 -0.617701 -0.000072 0.000295 0.000178 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -31.93423167 -2.9D-06 0.00041 0.00005 0.00790 0.02209 90.9 +@ 9 -31.93423274 -3.0D-06 0.00042 0.00005 0.00798 0.02232 49.2 @@ -2701,85 +2701,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91791 0.00001 - 2 Stretch 1 4 1.91829 0.00000 - 3 Stretch 1 5 2.90229 -0.00000 - 4 Stretch 1 6 2.60247 -0.00002 - 5 Stretch 1 7 2.90049 0.00001 - 6 Stretch 2 6 1.90561 -0.00003 - 7 Stretch 2 7 1.86531 0.00001 + 1 Stretch 1 2 1.91787 0.00001 + 2 Stretch 1 4 1.91826 0.00000 + 3 Stretch 1 5 2.90232 -0.00000 + 4 Stretch 1 6 2.60245 -0.00001 + 5 Stretch 1 7 2.90050 0.00001 + 6 Stretch 2 6 1.90570 -0.00003 + 7 Stretch 2 7 1.86533 0.00001 8 Stretch 3 8 0.77483 0.00006 - 9 Stretch 4 5 1.86438 -0.00001 - 10 Stretch 4 6 1.90427 -0.00001 - 11 Stretch 6 8 2.12434 -0.00041 - 12 Bend 1 2 6 85.78781 -0.00000 - 13 Bend 1 2 7 100.10250 -0.00000 - 14 Bend 1 4 5 100.20719 0.00000 - 15 Bend 1 4 6 85.81426 -0.00001 - 16 Bend 1 5 4 40.57899 0.00000 - 17 Bend 1 6 8 159.84910 0.00000 - 18 Bend 1 6 2 47.30449 0.00001 - 19 Bend 1 6 4 47.31893 0.00001 - 20 Bend 1 7 2 40.61591 0.00000 - 21 Bend 2 1 4 91.41146 -0.00001 - 22 Bend 2 1 5 100.33394 -0.00001 - 23 Bend 2 1 6 46.90769 -0.00001 - 24 Bend 2 1 7 39.28159 0.00000 - 25 Bend 2 6 8 139.71979 -0.00002 - 26 Bend 2 6 4 92.22578 0.00002 - 27 Bend 3 8 6 80.69158 -0.00006 - 28 Bend 4 1 5 39.21382 -0.00000 - 29 Bend 4 1 6 46.86681 -0.00000 - 30 Bend 4 1 7 100.32667 -0.00001 - 31 Bend 4 6 8 127.19159 -0.00000 - 32 Bend 5 1 6 73.03679 -0.00000 - 33 Bend 5 1 7 83.55520 -0.00001 - 34 Bend 5 4 6 121.27836 -0.00000 - 35 Bend 6 1 7 73.10399 -0.00001 - 36 Bend 6 2 7 121.24268 -0.00000 - 37 Torsion 1 2 6 8 152.49580 0.00001 - 38 Torsion 1 2 6 4 -16.47728 -0.00000 - 39 Torsion 1 4 6 8 -154.59637 0.00000 - 40 Torsion 1 4 6 2 16.47335 0.00000 - 41 Torsion 1 5 4 6 91.29543 -0.00001 - 42 Torsion 1 6 8 3 159.61018 0.00001 - 43 Torsion 1 6 2 7 99.26725 -0.00001 - 44 Torsion 1 6 4 5 -99.40661 0.00000 - 45 Torsion 1 7 2 6 -91.19323 0.00001 - 46 Torsion 2 1 4 5 104.69241 0.00000 - 47 Torsion 2 1 4 6 -16.35712 0.00000 - 48 Torsion 2 1 5 4 -79.40531 0.00001 - 49 Torsion 2 1 6 8 -119.92198 0.00001 - 50 Torsion 2 1 6 4 157.32308 -0.00000 - 51 Torsion 2 6 8 3 59.76261 0.00002 - 52 Torsion 2 6 1 4 -157.32308 0.00000 - 53 Torsion 2 6 1 5 -122.83252 -0.00000 - 54 Torsion 2 6 1 7 -34.55131 -0.00000 - 55 Torsion 2 6 4 5 -82.93326 0.00000 - 56 Torsion 2 7 1 4 79.44267 -0.00000 - 57 Torsion 2 7 1 5 115.03879 -0.00000 - 58 Torsion 2 7 1 6 40.85473 -0.00000 - 59 Torsion 3 8 6 4 -134.11928 0.00003 - 60 Torsion 4 1 2 6 16.34589 0.00000 - 61 Torsion 4 1 2 7 -104.66071 0.00000 - 62 Torsion 4 1 6 8 82.75494 0.00002 - 63 Torsion 4 5 1 6 -40.81701 -0.00000 - 64 Torsion 4 5 1 7 -115.07346 0.00000 - 65 Torsion 4 6 1 5 34.49056 -0.00000 - 66 Torsion 4 6 1 7 122.77177 -0.00001 - 67 Torsion 4 6 2 7 82.78997 -0.00001 - 68 Torsion 5 1 2 6 54.78094 -0.00000 - 69 Torsion 5 1 2 7 -66.22567 -0.00000 - 70 Torsion 5 1 4 6 -121.04954 0.00000 - 71 Torsion 5 1 6 8 117.24550 0.00001 - 72 Torsion 5 4 1 6 121.04954 -0.00000 - 73 Torsion 5 4 1 7 66.18591 -0.00000 - 74 Torsion 5 4 6 8 105.99702 0.00000 - 75 Torsion 6 1 2 7 -121.00661 0.00000 - 76 Torsion 6 2 1 7 121.00661 -0.00000 - 77 Torsion 6 4 1 7 -54.86363 0.00000 - 78 Torsion 7 1 6 8 -154.47330 0.00001 - 79 Torsion 7 2 6 8 -108.23695 -0.00000 + 9 Stretch 4 5 1.86442 -0.00001 + 10 Stretch 4 6 1.90432 -0.00001 + 11 Stretch 6 8 2.12428 -0.00042 + 12 Bend 1 2 6 85.78595 -0.00000 + 13 Bend 1 2 7 100.10390 -0.00000 + 14 Bend 1 4 5 100.20834 0.00000 + 15 Bend 1 4 6 85.81347 -0.00001 + 16 Bend 1 5 4 40.57754 0.00000 + 17 Bend 1 6 8 159.84620 0.00000 + 18 Bend 1 6 2 47.30334 0.00001 + 19 Bend 1 6 4 47.31806 0.00001 + 20 Bend 1 7 2 40.61440 0.00000 + 21 Bend 2 1 4 91.41418 -0.00001 + 22 Bend 2 1 5 100.32350 -0.00001 + 23 Bend 2 1 6 46.91070 -0.00001 + 24 Bend 2 1 7 39.28170 0.00000 + 25 Bend 2 6 8 139.72516 -0.00002 + 26 Bend 2 6 4 92.22206 0.00002 + 27 Bend 3 8 6 80.67650 -0.00007 + 28 Bend 4 1 5 39.21412 -0.00000 + 29 Bend 4 1 6 46.86847 -0.00000 + 30 Bend 4 1 7 100.31744 -0.00001 + 31 Bend 4 6 8 127.19033 -0.00000 + 32 Bend 5 1 6 73.03282 -0.00000 + 33 Bend 5 1 7 83.53447 -0.00001 + 34 Bend 5 4 6 121.26523 -0.00000 + 35 Bend 6 1 7 73.10167 -0.00001 + 36 Bend 6 2 7 121.23135 -0.00000 + 37 Torsion 1 2 6 8 152.49179 0.00001 + 38 Torsion 1 2 6 4 -16.48307 -0.00000 + 39 Torsion 1 4 6 8 -154.59324 0.00000 + 40 Torsion 1 4 6 2 16.47905 0.00000 + 41 Torsion 1 5 4 6 91.29264 -0.00001 + 42 Torsion 1 6 8 3 159.58619 0.00001 + 43 Torsion 1 6 2 7 99.26749 -0.00001 + 44 Torsion 1 6 4 5 -99.40713 0.00000 + 45 Torsion 1 7 2 6 -91.18972 0.00001 + 46 Torsion 2 1 4 5 104.67210 -0.00000 + 47 Torsion 2 1 4 6 -16.36398 0.00000 + 48 Torsion 2 1 5 4 -79.42325 0.00001 + 49 Torsion 2 1 6 8 -119.93333 0.00001 + 50 Torsion 2 1 6 4 157.31452 -0.00000 + 51 Torsion 2 6 8 3 59.73138 0.00002 + 52 Torsion 2 6 1 4 -157.31452 0.00000 + 53 Torsion 2 6 1 5 -122.81731 -0.00000 + 54 Torsion 2 6 1 7 -34.55677 -0.00000 + 55 Torsion 2 6 4 5 -82.92809 0.00000 + 56 Torsion 2 7 1 4 79.45894 -0.00000 + 57 Torsion 2 7 1 5 115.04977 -0.00000 + 58 Torsion 2 7 1 6 40.86390 -0.00000 + 59 Torsion 3 8 6 4 -134.14808 0.00003 + 60 Torsion 4 1 2 6 16.35238 0.00000 + 61 Torsion 4 1 2 7 -104.64244 0.00000 + 62 Torsion 4 1 6 8 82.75215 0.00002 + 63 Torsion 4 5 1 6 -40.82639 -0.00000 + 64 Torsion 4 5 1 7 -115.08645 0.00000 + 65 Torsion 4 6 1 5 34.49721 -0.00000 + 66 Torsion 4 6 1 7 122.75775 -0.00001 + 67 Torsion 4 6 2 7 82.78443 -0.00001 + 68 Torsion 5 1 2 6 54.79043 -0.00000 + 69 Torsion 5 1 2 7 -66.20439 -0.00000 + 70 Torsion 5 1 4 6 -121.03608 0.00000 + 71 Torsion 5 1 6 8 117.24936 0.00001 + 72 Torsion 5 4 1 6 121.03608 -0.00000 + 73 Torsion 5 4 1 7 66.16302 -0.00000 + 74 Torsion 5 4 6 8 105.99963 0.00000 + 75 Torsion 6 1 2 7 -120.99482 0.00000 + 76 Torsion 6 2 1 7 120.99482 -0.00000 + 77 Torsion 6 4 1 7 -54.87306 0.00000 + 78 Torsion 7 1 6 8 -154.49010 0.00001 + 79 Torsion 7 2 6 8 -108.24072 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2796,39 +2796,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 91.0 - Time prior to 1st pass: 91.0 + Time after variat. SCF: 49.3 + Time prior to 1st pass: 49.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342130051 -5.20D+01 3.05D-04 3.95D-05 92.0 - 1.79D-04 3.86D-05 - d= 0,ls=0.0,diis 2 -31.9342373501 -2.43D-05 1.05D-04 6.44D-07 92.8 - 2.11D-05 4.12D-07 - d= 0,ls=0.0,diis 3 -31.9342372801 7.00D-08 7.83D-05 6.18D-07 93.7 - 1.25D-05 2.96D-07 - d= 0,ls=0.0,diis 4 -31.9342381651 -8.85D-07 2.11D-05 7.61D-08 94.6 - 4.12D-06 4.81D-08 - d= 0,ls=0.0,diis 5 -31.9342382920 -1.27D-07 2.18D-06 5.39D-10 95.5 - 4.15D-07 2.45D-10 - d= 0,ls=0.0,diis 6 -31.9342382926 -6.12D-10 4.45D-07 6.08D-11 96.4 - 1.53D-07 4.58D-11 + d= 0,ls=0.0,diis 1 -31.9342132933 -5.20D+01 3.09D-04 4.09D-05 49.8 + 1.81D-04 4.00D-05 + d= 0,ls=0.0,diis 2 -31.9342384947 -2.52D-05 1.06D-04 6.60D-07 50.3 + 2.14D-05 4.22D-07 + d= 0,ls=0.0,diis 3 -31.9342384343 6.04D-08 7.89D-05 6.25D-07 50.8 + 1.26D-05 2.99D-07 + d= 0,ls=0.0,diis 4 -31.9342393269 -8.93D-07 2.14D-05 7.85D-08 51.3 + 4.18D-06 4.96D-08 + d= 0,ls=0.0,diis 5 -31.9342394579 -1.31D-07 2.22D-06 5.56D-10 51.8 + 4.20D-07 2.52D-10 + d= 0,ls=0.0,diis 6 -31.9342394586 -6.33D-10 4.51D-07 6.24D-11 52.3 + 1.55D-07 4.70D-11 - Total DFT energy = -31.934238292633 - One electron energy = -78.952510228751 - Coulomb energy = 35.386090504034 - Exchange-Corr. energy = -8.392944197570 - Nuclear repulsion energy = 20.025125629654 + Total DFT energy = -31.934239458551 + One electron energy = -78.953488944615 + Coulomb energy = 35.386563563469 + Exchange-Corr. energy = -8.392951216646 + Nuclear repulsion energy = 20.025637139240 - Numeric. integr. density = 14.999999361026 + Numeric. integr. density = 14.999999388013 - Total iterative time = 5.4s + Total iterative time = 3.0s @@ -2838,8 +2838,8 @@ task dft frequencies = 0.7511 (Exact = 0.7500) Line search: - step= 1.00 grad=-8.4D-06 hess= 1.7D-06 energy= -31.934238 mode=downhill - new step= 2.41 predicted energy= -31.934242 + step= 1.00 grad=-8.5D-06 hess= 1.8D-06 energy= -31.934239 mode=downhill + new step= 2.41 predicted energy= -31.934243 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -2861,14 +2861,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.11631456 0.94597233 1.41816279 - 2 h 1.0000 -1.36345952 0.14801580 0.49759673 - 3 h 1.0000 -0.71314573 -3.09084613 -0.84619166 - 4 h 1.0000 1.36032181 -0.20727556 0.52028000 - 5 li 3.0000 2.09219826 0.99065172 -0.70593594 - 6 li 3.0000 -0.15507816 -1.27225216 0.08201487 - 7 li 3.0000 -1.74435244 1.49315808 -0.73461164 - 8 h 1.0000 -0.15522580 -3.34340215 -0.36886586 + 1 li 3.0000 0.11614185 0.94564017 1.41843049 + 2 h 1.0000 -1.36348643 0.14805161 0.49743310 + 3 h 1.0000 -0.71419781 -3.09090173 -0.84496892 + 4 h 1.0000 1.36036295 -0.20723010 0.52039601 + 5 li 3.0000 2.09192965 0.99078121 -0.70591762 + 6 li 3.0000 -0.15493248 -1.27228259 0.08174283 + 7 li 3.0000 -1.74392535 1.49318027 -0.73489190 + 8 h 1.0000 -0.15431942 -3.34321692 -0.36977471 Atomic Mass ----------- @@ -2877,13 +2877,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0304007078 + Effective nuclear repulsion energy (a.u.) 20.0308579434 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1053284016 -0.0395295867 -0.0345641220 + 0.1058252421 -0.0403266838 -0.0355705134 NWChem DFT Module @@ -2892,39 +2892,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 96.5 - Time prior to 1st pass: 96.5 + Time after variat. SCF: 52.4 + Time prior to 1st pass: 52.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9341965850 -5.20D+01 4.58D-04 7.21D-05 97.5 - 2.54D-04 7.02D-05 - d= 0,ls=0.0,diis 2 -31.9342395561 -4.30D-05 1.48D-04 1.12D-06 98.4 - 2.89D-05 6.50D-07 - d= 0,ls=0.0,diis 3 -31.9342391330 4.23D-07 1.05D-04 1.25D-06 99.3 - 1.71D-05 5.88D-07 - d= 0,ls=0.0,diis 4 -31.9342409954 -1.86D-06 2.52D-05 1.11D-07 100.2 - 5.18D-06 7.20D-08 - d= 0,ls=0.0,diis 5 -31.9342411788 -1.83D-07 2.88D-06 9.99D-10 101.1 - 5.53D-07 4.39D-10 - d= 0,ls=0.0,diis 6 -31.9342411799 -1.13D-09 6.11D-07 1.19D-10 102.0 - 2.09D-07 9.00D-11 + d= 0,ls=0.0,diis 1 -31.9341965490 -5.20D+01 4.64D-04 7.42D-05 52.9 + 2.57D-04 7.22D-05 + d= 0,ls=0.0,diis 2 -31.9342407241 -4.42D-05 1.48D-04 1.14D-06 53.4 + 2.90D-05 6.58D-07 + d= 0,ls=0.0,diis 3 -31.9342403136 4.10D-07 1.06D-04 1.25D-06 53.9 + 1.71D-05 5.90D-07 + d= 0,ls=0.0,diis 4 -31.9342421798 -1.87D-06 2.55D-05 1.13D-07 54.4 + 5.23D-06 7.36D-08 + d= 0,ls=0.0,diis 5 -31.9342423676 -1.88D-07 2.92D-06 1.02D-09 54.9 + 5.57D-07 4.47D-10 + d= 0,ls=0.0,diis 6 -31.9342423687 -1.15D-09 6.17D-07 1.21D-10 55.4 + 2.11D-07 9.16D-11 - Total DFT energy = -31.934241179881 - One electron energy = -78.962649341721 - Coulomb energy = 35.390823296813 - Exchange-Corr. energy = -8.392815842743 - Nuclear repulsion energy = 20.030400707770 + Total DFT energy = -31.934242368712 + One electron energy = -78.963517673049 + Coulomb energy = 35.391235872497 + Exchange-Corr. energy = -8.392818511584 + Nuclear repulsion energy = 20.030857943425 - Numeric. integr. density = 14.999998556642 + Numeric. integr. density = 14.999998572711 - Total iterative time = 5.4s + Total iterative time = 3.0s @@ -2941,20 +2941,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.219803 1.787628 2.679939 -0.000077 -0.000024 0.000027 - 2 h -2.576565 0.279709 0.940321 -0.000108 0.000102 -0.000002 - 3 h -1.347650 -5.840852 -1.599070 -0.000670 0.000780 -0.000573 - 4 h 2.570635 -0.391694 0.983187 0.000027 0.000046 -0.000055 - 5 li 3.953681 1.872060 -1.334025 -0.000016 -0.000054 0.000012 - 6 li -0.293055 -2.404208 0.154986 0.000134 -0.000664 -0.000300 - 7 li -3.296348 2.821660 -1.388215 0.000003 -0.000026 0.000053 - 8 h -0.293334 -6.318114 -0.697055 0.000707 -0.000160 0.000839 + 1 li 0.219476 1.787001 2.680445 -0.000079 -0.000026 0.000027 + 2 h -2.576616 0.279777 0.940012 -0.000112 0.000109 -0.000003 + 3 h -1.349638 -5.840957 -1.596760 -0.000683 0.000788 -0.000578 + 4 h 2.570713 -0.391608 0.983406 0.000031 0.000049 -0.000056 + 5 li 3.953174 1.872305 -1.333991 -0.000016 -0.000056 0.000013 + 6 li -0.292780 -2.404265 0.154472 0.000135 -0.000670 -0.000303 + 7 li -3.295541 2.821702 -1.388744 0.000003 -0.000028 0.000055 + 8 h -0.291621 -6.317764 -0.698773 0.000721 -0.000167 0.000845 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -31.93424118 -9.5D-06 0.00109 0.00015 0.04245 0.11655 104.5 +@ 10 -31.93424237 -9.6D-06 0.00110 0.00015 0.04314 0.11835 56.6 @@ -2966,85 +2966,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91674 0.00000 - 2 Stretch 1 4 1.91930 0.00002 - 3 Stretch 1 5 2.90136 -0.00000 - 4 Stretch 1 6 2.60374 0.00001 - 5 Stretch 1 7 2.89757 -0.00001 - 6 Stretch 2 6 1.91051 0.00006 - 7 Stretch 2 7 1.86355 -0.00004 - 8 Stretch 3 8 0.77647 0.00109 + 1 Stretch 1 2 1.91669 0.00001 + 2 Stretch 1 4 1.91929 0.00002 + 3 Stretch 1 5 2.90149 -0.00000 + 4 Stretch 1 6 2.60373 0.00001 + 5 Stretch 1 7 2.89766 -0.00001 + 6 Stretch 2 6 1.91069 0.00006 + 7 Stretch 2 7 1.86353 -0.00004 + 8 Stretch 3 8 0.77649 0.00110 9 Stretch 4 5 1.86394 -0.00003 - 10 Stretch 4 6 1.90334 -0.00001 - 11 Stretch 6 8 2.11966 -0.00066 - 12 Bend 1 2 6 85.73641 -0.00002 - 13 Bend 1 2 7 100.07064 0.00001 - 14 Bend 1 4 5 100.14200 0.00000 - 15 Bend 1 4 6 85.86399 0.00000 - 16 Bend 1 5 4 40.63074 0.00001 - 17 Bend 1 6 8 160.32288 0.00000 - 18 Bend 1 6 2 47.23231 -0.00000 - 19 Bend 1 6 4 47.32527 0.00001 - 20 Bend 1 7 2 40.64029 0.00000 - 21 Bend 2 1 4 91.46491 0.00001 - 22 Bend 2 1 5 100.40254 0.00000 - 23 Bend 2 1 6 47.03128 0.00003 - 24 Bend 2 1 7 39.28907 -0.00001 - 25 Bend 2 6 8 140.58884 -0.00000 - 26 Bend 2 6 4 92.15116 0.00000 - 27 Bend 3 8 6 79.22191 -0.00035 - 28 Bend 4 1 5 39.22727 -0.00001 - 29 Bend 4 1 6 46.81074 -0.00001 - 30 Bend 4 1 7 100.49281 0.00001 - 31 Bend 4 6 8 126.56695 0.00000 - 32 Bend 5 1 6 73.04703 -0.00002 - 33 Bend 5 1 7 83.71258 0.00001 - 34 Bend 5 4 6 121.38208 -0.00000 - 35 Bend 6 1 7 73.30305 0.00001 - 36 Bend 6 2 7 121.46928 0.00000 - 37 Torsion 1 2 6 8 153.46581 -0.00000 - 38 Torsion 1 2 6 4 -16.51717 -0.00000 - 39 Torsion 1 4 6 8 -155.60527 -0.00000 - 40 Torsion 1 4 6 2 16.49173 0.00000 - 41 Torsion 1 5 4 6 91.33454 0.00001 - 42 Torsion 1 6 8 3 151.01199 0.00001 - 43 Torsion 1 6 2 7 99.20427 -0.00000 - 44 Torsion 1 6 4 5 -99.36314 -0.00001 - 45 Torsion 1 7 2 6 -91.15587 0.00002 - 46 Torsion 2 1 4 5 104.73146 -0.00001 - 47 Torsion 2 1 4 6 -16.43020 -0.00001 - 48 Torsion 2 1 5 4 -79.41042 -0.00002 - 49 Torsion 2 1 6 8 -122.61528 0.00001 - 50 Torsion 2 1 6 4 157.26799 -0.00000 - 51 Torsion 2 6 8 3 47.90833 0.00002 - 52 Torsion 2 6 1 4 -157.26799 0.00000 - 53 Torsion 2 6 1 5 -122.81470 -0.00000 - 54 Torsion 2 6 1 7 -34.42460 0.00001 - 55 Torsion 2 6 4 5 -82.87141 -0.00000 - 56 Torsion 2 7 1 4 79.32071 0.00001 - 57 Torsion 2 7 1 5 114.93149 -0.00001 - 58 Torsion 2 7 1 6 40.78716 0.00002 - 59 Torsion 3 8 6 4 -144.59037 0.00003 - 60 Torsion 4 1 2 6 16.36950 0.00000 - 61 Torsion 4 1 2 7 -104.85826 0.00000 - 62 Torsion 4 1 6 8 80.11673 0.00002 - 63 Torsion 4 5 1 6 -40.71066 0.00000 - 64 Torsion 4 5 1 7 -115.13008 -0.00001 - 65 Torsion 4 6 1 5 34.45328 -0.00001 - 66 Torsion 4 6 1 7 122.84339 0.00001 - 67 Torsion 4 6 2 7 82.68710 -0.00001 - 68 Torsion 5 1 2 6 54.81945 -0.00001 - 69 Torsion 5 1 2 7 -66.40831 -0.00001 - 70 Torsion 5 1 4 6 -121.16166 0.00000 - 71 Torsion 5 1 6 8 114.57001 0.00001 - 72 Torsion 5 4 1 6 121.16166 -0.00000 - 73 Torsion 5 4 1 7 66.23480 -0.00000 - 74 Torsion 5 4 6 8 105.03158 -0.00001 - 75 Torsion 6 1 2 7 -121.22777 0.00000 - 76 Torsion 6 2 1 7 121.22777 -0.00000 - 77 Torsion 6 4 1 7 -54.92685 0.00000 - 78 Torsion 7 1 6 8 -157.03988 0.00003 - 79 Torsion 7 2 6 8 -107.32992 -0.00000 + 10 Stretch 4 6 1.90338 -0.00001 + 11 Stretch 6 8 2.11958 -0.00066 + 12 Bend 1 2 6 85.73245 -0.00002 + 13 Bend 1 2 7 100.07790 0.00001 + 14 Bend 1 4 5 100.14862 0.00000 + 15 Bend 1 4 6 85.86259 0.00000 + 16 Bend 1 5 4 40.62717 0.00001 + 17 Bend 1 6 8 160.32274 0.00000 + 18 Bend 1 6 2 47.23042 -0.00001 + 19 Bend 1 6 4 47.32491 0.00001 + 20 Bend 1 7 2 40.63617 0.00000 + 21 Bend 2 1 4 91.47016 0.00001 + 22 Bend 2 1 5 100.38959 0.00000 + 23 Bend 2 1 6 47.03713 0.00003 + 24 Bend 2 1 7 39.28593 -0.00001 + 25 Bend 2 6 8 140.60838 -0.00000 + 26 Bend 2 6 4 92.14693 0.00000 + 27 Bend 3 8 6 79.20304 -0.00035 + 28 Bend 4 1 5 39.22421 -0.00001 + 29 Bend 4 1 6 46.81250 -0.00001 + 30 Bend 4 1 7 100.48247 0.00001 + 31 Bend 4 6 8 126.55374 0.00000 + 32 Bend 5 1 6 73.03878 -0.00002 + 33 Bend 5 1 7 83.69019 0.00001 + 34 Bend 5 4 6 121.36452 -0.00000 + 35 Bend 6 1 7 73.29938 0.00001 + 36 Bend 6 2 7 121.45519 0.00000 + 37 Torsion 1 2 6 8 153.47110 -0.00000 + 38 Torsion 1 2 6 4 -16.52406 -0.00001 + 39 Torsion 1 4 6 8 -155.61305 -0.00000 + 40 Torsion 1 4 6 2 16.49819 0.00000 + 41 Torsion 1 5 4 6 91.33355 0.00001 + 42 Torsion 1 6 8 3 150.83816 0.00001 + 43 Torsion 1 6 2 7 99.21004 -0.00000 + 44 Torsion 1 6 4 5 -99.36958 -0.00001 + 45 Torsion 1 7 2 6 -91.15295 0.00002 + 46 Torsion 2 1 4 5 104.70491 -0.00001 + 47 Torsion 2 1 4 6 -16.43884 -0.00001 + 48 Torsion 2 1 5 4 -79.43433 -0.00002 + 49 Torsion 2 1 6 8 -122.66960 0.00001 + 50 Torsion 2 1 6 4 157.25805 -0.00000 + 51 Torsion 2 6 8 3 47.67981 0.00002 + 52 Torsion 2 6 1 4 -157.25805 0.00000 + 53 Torsion 2 6 1 5 -122.79818 -0.00000 + 54 Torsion 2 6 1 7 -34.42888 0.00001 + 55 Torsion 2 6 4 5 -82.87139 -0.00001 + 56 Torsion 2 7 1 4 79.34121 0.00001 + 57 Torsion 2 7 1 5 114.94266 -0.00001 + 58 Torsion 2 7 1 6 40.80056 0.00002 + 59 Torsion 3 8 6 4 -144.80147 0.00003 + 60 Torsion 4 1 2 6 16.37699 0.00000 + 61 Torsion 4 1 2 7 -104.83597 0.00000 + 62 Torsion 4 1 6 8 80.07235 0.00002 + 63 Torsion 4 5 1 6 -40.72357 0.00000 + 64 Torsion 4 5 1 7 -115.14579 -0.00001 + 65 Torsion 4 6 1 5 34.45987 -0.00001 + 66 Torsion 4 6 1 7 122.82917 0.00001 + 67 Torsion 4 6 2 7 82.68598 -0.00001 + 68 Torsion 5 1 2 6 54.82762 -0.00001 + 69 Torsion 5 1 2 7 -66.38533 -0.00001 + 70 Torsion 5 1 4 6 -121.14374 0.00000 + 71 Torsion 5 1 6 8 114.53222 0.00001 + 72 Torsion 5 4 1 6 121.14374 -0.00000 + 73 Torsion 5 4 1 7 66.20812 -0.00000 + 74 Torsion 5 4 6 8 105.01738 -0.00001 + 75 Torsion 6 1 2 7 -121.21296 0.00000 + 76 Torsion 6 2 1 7 121.21296 -0.00000 + 77 Torsion 6 4 1 7 -54.93562 0.00000 + 78 Torsion 7 1 6 8 -157.09848 0.00003 + 79 Torsion 7 2 6 8 -107.31886 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3061,39 +3061,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 104.6 - Time prior to 1st pass: 104.6 + Time after variat. SCF: 56.7 + Time prior to 1st pass: 56.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342435308 -5.20D+01 1.89D-04 1.45D-05 105.6 - 7.84D-05 1.40D-05 - d= 0,ls=0.0,diis 2 -31.9342516611 -8.13D-06 7.84D-05 2.47D-07 106.5 - 1.28D-05 1.18D-07 - d= 0,ls=0.0,diis 3 -31.9342513962 2.65D-07 5.18D-05 3.77D-07 107.4 - 8.57D-06 1.88D-07 - d= 0,ls=0.0,diis 4 -31.9342520026 -6.06D-07 8.72D-06 1.20D-08 108.3 - 1.75D-06 7.78D-09 - d= 0,ls=0.0,diis 5 -31.9342520215 -1.89D-08 1.37D-06 2.58D-10 109.2 - 3.10D-07 1.32D-10 - d= 0,ls=0.0,diis 6 -31.9342520219 -3.34D-10 3.16D-07 3.11D-11 110.1 - 9.97D-08 2.32D-11 + d= 0,ls=0.0,diis 1 -31.9342448253 -5.20D+01 1.89D-04 1.46D-05 57.3 + 7.86D-05 1.41D-05 + d= 0,ls=0.0,diis 2 -31.9342529776 -8.15D-06 7.77D-05 2.44D-07 57.8 + 1.27D-05 1.16D-07 + d= 0,ls=0.0,diis 3 -31.9342527195 2.58D-07 5.13D-05 3.70D-07 58.3 + 8.50D-06 1.84D-07 + d= 0,ls=0.0,diis 4 -31.9342533137 -5.94D-07 8.73D-06 1.20D-08 58.8 + 1.75D-06 7.77D-09 + d= 0,ls=0.0,diis 5 -31.9342533327 -1.89D-08 1.37D-06 2.57D-10 59.3 + 3.09D-07 1.31D-10 + d= 0,ls=0.0,diis 6 -31.9342533330 -3.32D-10 3.15D-07 3.11D-11 59.7 + 9.96D-08 2.32D-11 - Total DFT energy = -31.934252021875 - One electron energy = -78.952402397819 - Coulomb energy = 35.385792235961 - Exchange-Corr. energy = -8.392736429526 - Nuclear repulsion energy = 20.025094569508 + Total DFT energy = -31.934253332983 + One electron energy = -78.953145154884 + Coulomb energy = 35.386143567927 + Exchange-Corr. energy = -8.392738670060 + Nuclear repulsion energy = 20.025486924035 - Numeric. integr. density = 14.999998227947 + Numeric. integr. density = 14.999998238274 - Total iterative time = 5.5s + Total iterative time = 3.1s @@ -3103,8 +3103,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.1D-05 hess= 4.0D-07 energy= -31.934252 mode=restrict - new step= 4.00 predicted energy= -31.934280 + step= 1.00 grad=-1.1D-05 hess= 4.1D-07 energy= -31.934253 mode=restrict + new step= 4.00 predicted energy= -31.934281 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3126,14 +3126,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10969983 0.94269594 1.41870755 - 2 h 1.0000 -1.36268978 0.14971194 0.48474568 - 3 h 1.0000 -0.76981428 -3.12527718 -0.77808908 - 4 h 1.0000 1.36098470 -0.20445465 0.52059604 - 5 li 3.0000 2.09938934 1.00553725 -0.69032282 - 6 li 3.0000 -0.14894775 -1.26993833 0.06801350 - 7 li 3.0000 -1.73834443 1.50550106 -0.73635469 - 8 h 1.0000 -0.11270467 -3.33975410 -0.42484689 + 1 li 3.0000 0.10951911 0.94230837 1.41910987 + 2 h 1.0000 -1.36273356 0.14988960 0.48460048 + 3 h 1.0000 -0.77072494 -3.12581032 -0.77650413 + 4 h 1.0000 1.36097806 -0.20438797 0.52072072 + 5 li 3.0000 2.09909010 1.00566882 -0.69032413 + 6 li 3.0000 -0.14889276 -1.26982159 0.06760032 + 7 li 3.0000 -1.73782433 1.50566956 -0.73666369 + 8 h 1.0000 -0.11183871 -3.33949454 -0.42609014 Atomic Mass ----------- @@ -3142,13 +3142,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0090189336 + Effective nuclear repulsion energy (a.u.) 20.0092189122 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1533833002 0.0597413081 -0.0330014975 + 0.1537428142 0.0598518456 -0.0342153345 NWChem DFT Module @@ -3157,39 +3157,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 110.2 - Time prior to 1st pass: 110.2 + Time after variat. SCF: 59.8 + Time prior to 1st pass: 59.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342062257 -5.19D+01 5.39D-04 1.27D-04 111.2 - 2.22D-04 1.23D-04 - d= 0,ls=0.0,diis 2 -31.9342763289 -7.01D-05 2.20D-04 1.99D-06 112.1 - 3.73D-05 9.96D-07 - d= 0,ls=0.0,diis 3 -31.9342740737 2.26D-06 1.47D-04 3.10D-06 113.0 - 2.47D-05 1.58D-06 - d= 0,ls=0.0,diis 4 -31.9342790829 -5.01D-06 2.38D-05 9.26D-08 114.0 - 4.93D-06 5.96D-08 - d= 0,ls=0.0,diis 5 -31.9342792300 -1.47D-07 3.85D-06 2.18D-09 114.9 - 8.79D-07 1.12D-09 - d= 0,ls=0.0,diis 6 -31.9342792329 -2.81D-09 9.11D-07 2.70D-10 115.8 + d= 0,ls=0.0,diis 1 -31.9342075574 -5.19D+01 5.38D-04 1.27D-04 60.4 + 2.22D-04 1.24D-04 + d= 0,ls=0.0,diis 2 -31.9342778702 -7.03D-05 2.18D-04 1.96D-06 60.9 + 3.70D-05 9.81D-07 + d= 0,ls=0.0,diis 3 -31.9342756791 2.19D-06 1.45D-04 3.03D-06 61.4 + 2.45D-05 1.54D-06 + d= 0,ls=0.0,diis 4 -31.9342805728 -4.89D-06 2.39D-05 9.26D-08 61.8 + 4.92D-06 5.95D-08 + d= 0,ls=0.0,diis 5 -31.9342807201 -1.47D-07 3.85D-06 2.16D-09 62.3 + 8.77D-07 1.11D-09 + d= 0,ls=0.0,diis 6 -31.9342807228 -2.79D-09 9.10D-07 2.69D-10 62.8 2.83D-07 1.90D-10 - Total DFT energy = -31.934279232858 - One electron energy = -78.921474466231 - Coulomb energy = 35.370687571225 - Exchange-Corr. energy = -8.392511271430 - Nuclear repulsion energy = 20.009018933578 + Total DFT energy = -31.934280722849 + One electron energy = -78.921845994226 + Coulomb energy = 35.370858653425 + Exchange-Corr. energy = -8.392512294262 + Nuclear repulsion energy = 20.009218912215 - Numeric. integr. density = 14.999996856731 + Numeric. integr. density = 14.999996849935 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -3206,20 +3206,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.207303 1.781437 2.680969 -0.000142 -0.000034 0.000005 - 2 h -2.575110 0.282915 0.916037 -0.000121 0.000254 0.000025 - 3 h -1.454738 -5.905918 -1.470375 -0.000680 0.000448 -0.000374 - 4 h 2.571888 -0.386363 0.983784 0.000029 0.000082 -0.000020 - 5 li 3.967271 1.900190 -1.304521 -0.000003 -0.000068 0.000002 - 6 li -0.281470 -2.399835 0.128527 0.000256 -0.000538 -0.000271 - 7 li -3.284995 2.844984 -1.391509 0.000004 -0.000043 0.000098 - 8 h -0.212981 -6.311220 -0.802844 0.000657 -0.000100 0.000536 + 1 li 0.206961 1.780705 2.681729 -0.000143 -0.000036 0.000006 + 2 h -2.575193 0.283250 0.915762 -0.000124 0.000262 0.000024 + 3 h -1.456459 -5.906925 -1.467380 -0.000685 0.000445 -0.000372 + 4 h 2.571876 -0.386237 0.984019 0.000032 0.000085 -0.000021 + 5 li 3.966705 1.900439 -1.304523 -0.000003 -0.000071 0.000002 + 6 li -0.281367 -2.399615 0.127746 0.000258 -0.000539 -0.000272 + 7 li -3.284012 2.845303 -1.392093 0.000004 -0.000045 0.000099 + 8 h -0.211345 -6.310730 -0.805194 0.000661 -0.000102 0.000533 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -31.93427923 -3.8D-05 0.00087 0.00011 0.04755 0.12353 118.4 +@ 11 -31.93428072 -3.8D-05 0.00087 0.00011 0.04772 0.12421 64.1 @@ -3231,87 +3231,87 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91547 -0.00001 - 2 Stretch 1 4 1.92049 0.00004 - 3 Stretch 1 5 2.90014 0.00001 - 4 Stretch 1 6 2.60519 0.00005 - 5 Stretch 1 7 2.89419 -0.00004 - 6 Stretch 2 6 1.91370 0.00013 - 7 Stretch 2 7 1.86289 -0.00006 + 1 Stretch 1 2 1.91540 -0.00001 + 2 Stretch 1 4 1.92046 0.00004 + 3 Stretch 1 5 2.90037 0.00001 + 4 Stretch 1 6 2.60516 0.00005 + 5 Stretch 1 7 2.89438 -0.00004 + 6 Stretch 2 6 1.91386 0.00013 + 7 Stretch 2 7 1.86288 -0.00006 8 Stretch 3 8 0.77626 0.00087 - 9 Stretch 4 5 1.86431 -0.00003 - 10 Stretch 4 6 1.90263 0.00000 - 11 Stretch 6 8 2.12799 -0.00038 - 12 Bend 1 2 6 85.74257 -0.00002 - 13 Bend 1 2 7 99.98076 0.00002 - 14 Bend 1 4 5 100.02803 0.00000 - 15 Bend 1 4 6 85.90996 0.00002 - 16 Bend 1 5 4 40.69921 0.00001 - 17 Bend 1 6 8 160.81913 0.00000 - 18 Bend 1 6 2 47.15733 -0.00003 - 19 Bend 1 6 4 47.33254 0.00000 - 20 Bend 1 7 2 40.67888 0.00000 - 21 Bend 2 1 4 91.46275 0.00003 - 22 Bend 2 1 5 100.47201 0.00001 - 23 Bend 2 1 6 47.10010 0.00005 - 24 Bend 2 1 7 39.34036 -0.00002 - 25 Bend 2 6 8 141.51691 0.00002 - 26 Bend 2 6 4 92.06893 -0.00003 - 27 Bend 3 8 6 79.76040 -0.00016 - 28 Bend 4 1 5 39.27275 -0.00002 - 29 Bend 4 1 6 46.75750 -0.00002 - 30 Bend 4 1 7 100.60124 0.00002 - 31 Bend 4 6 8 125.89301 0.00000 - 32 Bend 5 1 6 73.11107 -0.00003 - 33 Bend 5 1 7 83.82110 0.00002 - 34 Bend 5 4 6 121.55273 -0.00000 - 35 Bend 6 1 7 73.48343 0.00003 - 36 Bend 6 2 7 121.67183 0.00001 - 37 Torsion 1 2 6 8 154.60873 -0.00001 - 38 Torsion 1 2 6 4 -16.57693 -0.00000 - 39 Torsion 1 4 6 8 -156.71154 -0.00000 - 40 Torsion 1 4 6 2 16.52878 -0.00000 - 41 Torsion 1 5 4 6 91.35173 0.00002 - 42 Torsion 1 6 8 3 141.54992 -0.00000 - 43 Torsion 1 6 2 7 99.10728 0.00000 - 44 Torsion 1 6 4 5 -99.26216 -0.00001 - 45 Torsion 1 7 2 6 -91.14594 0.00002 - 46 Torsion 2 1 4 5 104.83239 -0.00002 - 47 Torsion 2 1 4 6 -16.50749 -0.00002 - 48 Torsion 2 1 5 4 -79.33696 -0.00003 - 49 Torsion 2 1 6 8 -125.69326 0.00001 - 50 Torsion 2 1 6 4 157.18509 -0.00001 - 51 Torsion 2 6 8 3 34.67518 0.00002 - 52 Torsion 2 6 1 4 -157.18509 0.00001 - 53 Torsion 2 6 1 5 -122.78113 -0.00000 - 54 Torsion 2 6 1 7 -34.34529 0.00002 - 55 Torsion 2 6 4 5 -82.73337 -0.00001 - 56 Torsion 2 7 1 4 79.20019 0.00001 - 57 Torsion 2 7 1 5 114.86424 -0.00000 - 58 Torsion 2 7 1 6 40.68855 0.00003 - 59 Torsion 3 8 6 4 -156.22083 0.00002 - 60 Torsion 4 1 2 6 16.41286 -0.00000 - 61 Torsion 4 1 2 7 -105.01981 -0.00000 - 62 Torsion 4 1 6 8 77.12165 0.00002 - 63 Torsion 4 5 1 6 -40.55821 0.00001 - 64 Torsion 4 5 1 7 -115.13342 -0.00002 - 65 Torsion 4 6 1 5 34.40396 -0.00001 - 66 Torsion 4 6 1 7 122.83979 0.00002 - 67 Torsion 4 6 2 7 82.53035 -0.00000 - 68 Torsion 5 1 2 6 54.89604 -0.00001 - 69 Torsion 5 1 2 7 -66.53662 -0.00001 - 70 Torsion 5 1 4 6 -121.33988 -0.00000 - 71 Torsion 5 1 6 8 111.52561 0.00001 - 72 Torsion 5 4 1 6 121.33988 0.00000 - 73 Torsion 5 4 1 7 66.30413 -0.00000 - 74 Torsion 5 4 6 8 104.02630 -0.00001 - 75 Torsion 6 1 2 7 -121.43267 -0.00000 - 76 Torsion 6 2 1 7 121.43267 0.00000 - 77 Torsion 6 4 1 7 -55.03575 -0.00000 - 78 Torsion 7 1 6 8 -160.03855 0.00003 - 79 Torsion 7 2 6 8 -106.28398 -0.00001 + 9 Stretch 4 5 1.86432 -0.00003 + 10 Stretch 4 6 1.90268 0.00000 + 11 Stretch 6 8 2.12806 -0.00037 + 12 Bend 1 2 6 85.73878 -0.00002 + 13 Bend 1 2 7 99.99284 0.00002 + 14 Bend 1 4 5 100.03930 0.00000 + 15 Bend 1 4 6 85.90815 0.00002 + 16 Bend 1 5 4 40.69298 0.00002 + 17 Bend 1 6 8 160.81456 0.00000 + 18 Bend 1 6 2 47.15538 -0.00003 + 19 Bend 1 6 4 47.33218 0.00000 + 20 Bend 1 7 2 40.67196 0.00000 + 21 Bend 2 1 4 91.46816 0.00003 + 22 Bend 2 1 5 100.45478 0.00001 + 23 Bend 2 1 6 47.10584 0.00005 + 24 Bend 2 1 7 39.33520 -0.00002 + 25 Bend 2 6 8 141.53978 0.00002 + 26 Bend 2 6 4 92.06452 -0.00003 + 27 Bend 3 8 6 79.75973 -0.00016 + 28 Bend 4 1 5 39.26772 -0.00002 + 29 Bend 4 1 6 46.75967 -0.00002 + 30 Bend 4 1 7 100.58590 0.00002 + 31 Bend 4 6 8 125.87596 0.00000 + 32 Bend 5 1 6 73.09916 -0.00003 + 33 Bend 5 1 7 83.79239 0.00002 + 34 Bend 5 4 6 121.52914 -0.00000 + 35 Bend 6 1 7 73.47520 0.00003 + 36 Bend 6 2 7 121.65063 0.00001 + 37 Torsion 1 2 6 8 154.61032 -0.00001 + 38 Torsion 1 2 6 4 -16.58421 -0.00000 + 39 Torsion 1 4 6 8 -156.71637 -0.00000 + 40 Torsion 1 4 6 2 16.53560 -0.00000 + 41 Torsion 1 5 4 6 91.35202 0.00002 + 42 Torsion 1 6 8 3 141.34310 -0.00000 + 43 Torsion 1 6 2 7 99.11867 0.00000 + 44 Torsion 1 6 4 5 -99.27362 -0.00001 + 45 Torsion 1 7 2 6 -91.14494 0.00002 + 46 Torsion 2 1 4 5 104.79939 -0.00002 + 47 Torsion 2 1 4 6 -16.51650 -0.00002 + 48 Torsion 2 1 5 4 -79.36573 -0.00003 + 49 Torsion 2 1 6 8 -125.75619 0.00001 + 50 Torsion 2 1 6 4 157.17460 -0.00001 + 51 Torsion 2 6 8 3 34.40820 0.00002 + 52 Torsion 2 6 1 4 -157.17460 0.00001 + 53 Torsion 2 6 1 5 -122.76238 -0.00000 + 54 Torsion 2 6 1 7 -34.35180 0.00002 + 55 Torsion 2 6 4 5 -82.73802 -0.00001 + 56 Torsion 2 7 1 4 79.22644 0.00001 + 57 Torsion 2 7 1 5 114.87819 -0.00000 + 58 Torsion 2 7 1 6 40.70673 0.00003 + 59 Torsion 3 8 6 4 -156.47446 0.00002 + 60 Torsion 4 1 2 6 16.42084 -0.00000 + 61 Torsion 4 1 2 7 -104.98993 -0.00000 + 62 Torsion 4 1 6 8 77.06921 0.00002 + 63 Torsion 4 5 1 6 -40.57555 0.00001 + 64 Torsion 4 5 1 7 -115.15069 -0.00002 + 65 Torsion 4 6 1 5 34.41222 -0.00001 + 66 Torsion 4 6 1 7 122.82280 0.00002 + 67 Torsion 4 6 2 7 82.53446 0.00000 + 68 Torsion 5 1 2 6 54.90354 -0.00001 + 69 Torsion 5 1 2 7 -66.50723 -0.00001 + 70 Torsion 5 1 4 6 -121.31589 -0.00000 + 71 Torsion 5 1 6 8 111.48143 0.00001 + 72 Torsion 5 4 1 6 121.31589 0.00000 + 73 Torsion 5 4 1 7 66.27205 -0.00000 + 74 Torsion 5 4 6 8 104.01001 -0.00001 + 75 Torsion 6 1 2 7 -121.41077 -0.00000 + 76 Torsion 6 2 1 7 121.41077 0.00000 + 77 Torsion 6 4 1 7 -55.04384 -0.00000 + 78 Torsion 7 1 6 8 -160.10799 0.00003 + 79 Torsion 7 2 6 8 -106.27101 -0.00001 - Restricting large step in mode 1 eval= 1.2D-05 step= 2.2D+00 new= 3.0D-01 + Restricting large step in mode 1 eval= 1.2D-05 step=-2.2D+00 new=-3.0D-01 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3327,39 +3327,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 118.5 - Time prior to 1st pass: 118.5 + Time after variat. SCF: 64.2 + Time prior to 1st pass: 64.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342711728 -5.19D+01 2.81D-04 4.17D-05 119.5 - 1.52D-04 4.10D-05 - d= 0,ls=0.0,diis 2 -31.9342941604 -2.30D-05 1.18D-04 6.96D-07 120.4 - 2.41D-05 4.21D-07 - d= 0,ls=0.0,diis 3 -31.9342935461 6.14D-07 8.35D-05 9.64D-07 121.3 - 1.48D-05 5.32D-07 - d= 0,ls=0.0,diis 4 -31.9342950746 -1.53D-06 1.66D-05 4.34D-08 122.2 - 3.22D-06 2.69D-08 - d= 0,ls=0.0,diis 5 -31.9342951451 -7.05D-08 2.43D-06 9.24D-10 123.1 - 5.64D-07 5.34D-10 - d= 0,ls=0.0,diis 6 -31.9342951464 -1.30D-09 5.91D-07 1.02D-10 124.0 - 1.72D-07 6.74D-11 + d= 0,ls=0.0,diis 1 -31.9342725874 -5.19D+01 2.80D-04 4.16D-05 64.7 + 1.52D-04 4.09D-05 + d= 0,ls=0.0,diis 2 -31.9342954850 -2.29D-05 1.17D-04 6.84D-07 65.2 + 2.39D-05 4.15D-07 + d= 0,ls=0.0,diis 3 -31.9342948864 5.99D-07 8.26D-05 9.44D-07 65.7 + 1.47D-05 5.22D-07 + d= 0,ls=0.0,diis 4 -31.9342963821 -1.50D-06 1.65D-05 4.31D-08 66.2 + 3.21D-06 2.66D-08 + d= 0,ls=0.0,diis 5 -31.9342964520 -6.99D-08 2.42D-06 9.14D-10 66.7 + 5.60D-07 5.27D-10 + d= 0,ls=0.0,diis 6 -31.9342964532 -1.28D-09 5.88D-07 1.01D-10 67.2 + 1.71D-07 6.65D-11 - Total DFT energy = -31.934295146443 - One electron energy = -78.880238820542 - Coulomb energy = 35.350691323018 - Exchange-Corr. energy = -8.392488020376 - Nuclear repulsion energy = 19.987740371457 + Total DFT energy = -31.934296453249 + One electron energy = -78.881016371733 + Coulomb energy = 35.351061664010 + Exchange-Corr. energy = -8.392492958928 + Nuclear repulsion energy = 19.988151213402 - Numeric. integr. density = 14.999995972985 + Numeric. integr. density = 14.999995960197 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -3369,8 +3369,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.4D-05 hess= 8.4D-06 energy= -31.934295 mode=downhill - new step= 1.45 predicted energy= -31.934297 + step= 1.00 grad=-2.4D-05 hess= 8.3D-06 energy= -31.934296 mode=downhill + new step= 1.45 predicted energy= -31.934298 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3392,14 +3392,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10691885 0.94376644 1.42010512 - 2 h 1.0000 -1.36246861 0.15679409 0.47814898 - 3 h 1.0000 -0.79592513 -3.16530060 -0.73370825 - 4 h 1.0000 1.35971672 -0.20103966 0.52037103 - 5 li 3.0000 2.10418857 1.01696440 -0.68007369 - 6 li 3.0000 -0.14936421 -1.26340540 0.05830672 - 7 li 3.0000 -1.73341270 1.52075216 -0.73532974 - 8 h 1.0000 -0.09208052 -3.34450952 -0.46537087 + 1 li 3.0000 0.10674336 0.94329054 1.42055746 + 2 h 1.0000 -1.36251236 0.15689203 0.47803933 + 3 h 1.0000 -0.79654032 -3.16565990 -0.73211780 + 4 h 1.0000 1.35967482 -0.20105371 0.52047605 + 5 li 3.0000 2.10385356 1.01698907 -0.68015007 + 6 li 3.0000 -0.14936146 -1.26329928 0.05787732 + 7 li 3.0000 -1.73287452 1.52081309 -0.73569326 + 8 h 1.0000 -0.09141011 -3.34394992 -0.46653974 Atomic Mass ----------- @@ -3408,13 +3408,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9781742206 + Effective nuclear repulsion energy (a.u.) 19.9787577615 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1780763981 0.1893073487 -0.0217959121 + 0.1781914239 0.1882332516 -0.0233717532 NWChem DFT Module @@ -3423,39 +3423,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 124.2 - Time prior to 1st pass: 124.2 + Time after variat. SCF: 67.3 + Time prior to 1st pass: 67.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342920887 -5.19D+01 1.20D-04 8.42D-06 125.1 - 6.74D-05 8.35D-06 - d= 0,ls=0.0,diis 2 -31.9342966880 -4.60D-06 5.15D-05 1.41D-07 126.0 - 1.09D-05 9.31D-08 - d= 0,ls=0.0,diis 3 -31.9342965821 1.06D-07 3.74D-05 1.83D-07 126.9 - 6.74D-06 1.04D-07 - d= 0,ls=0.0,diis 4 -31.9342968702 -2.88D-07 7.99D-06 1.03D-08 127.8 - 1.53D-06 6.26D-09 - d= 0,ls=0.0,diis 5 -31.9342968872 -1.69D-08 1.02D-06 1.75D-10 128.7 - 2.39D-07 1.04D-10 - d= 0,ls=0.0,diis 6 -31.9342968874 -2.49D-10 2.75D-07 1.86D-11 129.6 - 7.29D-08 1.14D-11 + d= 0,ls=0.0,diis 1 -31.9342934441 -5.19D+01 1.18D-04 8.26D-06 67.9 + 6.68D-05 8.20D-06 + d= 0,ls=0.0,diis 2 -31.9342979545 -4.51D-06 5.05D-05 1.36D-07 68.4 + 1.07D-05 9.04D-08 + d= 0,ls=0.0,diis 3 -31.9342978534 1.01D-07 3.67D-05 1.77D-07 68.9 + 6.63D-06 1.01D-07 + d= 0,ls=0.0,diis 4 -31.9342981307 -2.77D-07 7.91D-06 1.01D-08 69.3 + 1.51D-06 6.12D-09 + d= 0,ls=0.0,diis 5 -31.9342981473 -1.66D-08 1.00D-06 1.70D-10 69.8 + 2.36D-07 1.01D-10 + d= 0,ls=0.0,diis 6 -31.9342981475 -2.42D-10 2.72D-07 1.80D-11 70.3 + 7.15D-08 1.11D-11 - Total DFT energy = -31.934296887407 - One electron energy = -78.861687713676 - Coulomb energy = 35.341696469674 - Exchange-Corr. energy = -8.392479864043 - Nuclear repulsion energy = 19.978174220638 + Total DFT energy = -31.934298147510 + One electron energy = -78.862798848330 + Coulomb energy = 35.342229461510 + Exchange-Corr. energy = -8.392486522160 + Nuclear repulsion energy = 19.978757761470 - Numeric. integr. density = 14.999995525890 + Numeric. integr. density = 14.999995513452 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -3472,20 +3472,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.202047 1.783460 2.683610 -0.000173 -0.000032 -0.000017 - 2 h -2.574692 0.296298 0.903571 -0.000086 0.000326 0.000064 - 3 h -1.504080 -5.981551 -1.386508 0.000445 -0.000240 0.000106 - 4 h 2.569492 -0.379910 0.983359 0.000009 0.000089 0.000026 - 5 li 3.976340 1.921784 -1.285153 0.000016 -0.000049 -0.000016 - 6 li -0.282257 -2.387490 0.110184 0.000336 -0.000181 -0.000179 - 7 li -3.275675 2.873805 -1.389572 0.000006 -0.000044 0.000112 - 8 h -0.174007 -6.320207 -0.879423 -0.000554 0.000131 -0.000097 + 1 li 0.201716 1.782561 2.684464 -0.000174 -0.000034 -0.000014 + 2 h -2.574775 0.296483 0.903363 -0.000088 0.000330 0.000063 + 3 h -1.505243 -5.982230 -1.383502 0.000442 -0.000240 0.000104 + 4 h 2.569413 -0.379936 0.983557 0.000011 0.000091 0.000026 + 5 li 3.975707 1.921831 -1.285297 0.000017 -0.000051 -0.000016 + 6 li -0.282252 -2.387289 0.109372 0.000338 -0.000183 -0.000180 + 7 li -3.274658 2.873920 -1.390259 0.000005 -0.000045 0.000112 + 8 h -0.172740 -6.319149 -0.881632 -0.000551 0.000132 -0.000094 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -31.93429689 -1.8D-05 0.00050 0.00007 0.03258 0.08500 132.1 +@ 12 -31.93429815 -1.7D-05 0.00049 0.00007 0.03246 0.08500 71.6 @@ -3497,85 +3497,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91460 -0.00003 - 2 Stretch 1 4 1.92083 0.00004 - 3 Stretch 1 5 2.89917 0.00002 - 4 Stretch 1 6 2.60611 0.00007 - 5 Stretch 1 7 2.89234 -0.00005 - 6 Stretch 2 6 1.91438 0.00016 - 7 Stretch 2 7 1.86293 -0.00006 - 8 Stretch 3 8 0.77429 -0.00050 - 9 Stretch 4 5 1.86516 -0.00001 - 10 Stretch 4 6 1.90249 0.00001 - 11 Stretch 6 8 2.14674 0.00010 - 12 Bend 1 2 6 85.78509 -0.00001 - 13 Bend 1 2 7 99.92405 0.00002 - 14 Bend 1 4 5 99.93912 -0.00000 - 15 Bend 1 4 6 85.94152 0.00002 - 16 Bend 1 5 4 40.73809 0.00001 - 17 Bend 1 6 8 161.06232 0.00000 - 18 Bend 1 6 2 47.11103 -0.00005 - 19 Bend 1 6 4 47.32442 -0.00001 - 20 Bend 1 7 2 40.69647 0.00000 - 21 Bend 2 1 4 91.43977 0.00004 - 22 Bend 2 1 5 100.52672 0.00002 - 23 Bend 2 1 6 47.10388 0.00006 - 24 Bend 2 1 7 39.37948 -0.00002 - 25 Bend 2 6 8 142.14646 0.00004 - 26 Bend 2 6 4 92.01260 -0.00005 - 27 Bend 3 8 6 80.55564 0.00011 - 28 Bend 4 1 5 39.32279 -0.00001 - 29 Bend 4 1 6 46.73406 -0.00002 - 30 Bend 4 1 7 100.65039 0.00003 - 31 Bend 4 6 8 125.40945 0.00001 - 32 Bend 5 1 6 73.17782 -0.00002 - 33 Bend 5 1 7 83.88400 0.00003 - 34 Bend 5 4 6 121.66475 0.00000 - 35 Bend 6 1 7 73.55887 0.00004 - 36 Bend 6 2 7 121.76792 0.00001 - 37 Torsion 1 2 6 8 155.30967 -0.00002 - 38 Torsion 1 2 6 4 -16.58820 -0.00000 - 39 Torsion 1 4 6 8 -157.37919 -0.00000 - 40 Torsion 1 4 6 2 16.52949 -0.00001 - 41 Torsion 1 5 4 6 91.35552 0.00003 - 42 Torsion 1 6 8 3 135.84122 -0.00001 - 43 Torsion 1 6 2 7 99.06901 0.00001 - 44 Torsion 1 6 4 5 -99.18015 -0.00001 - 45 Torsion 1 7 2 6 -91.17938 0.00001 - 46 Torsion 2 1 4 5 104.93427 -0.00002 - 47 Torsion 2 1 4 6 -16.52239 -0.00002 - 48 Torsion 2 1 5 4 -79.25047 -0.00004 - 49 Torsion 2 1 6 8 -127.83123 0.00001 - 50 Torsion 2 1 6 4 157.16516 -0.00001 - 51 Torsion 2 6 8 3 26.40671 0.00003 - 52 Torsion 2 6 1 4 -157.16516 0.00001 - 53 Torsion 2 6 1 5 -122.78199 0.00000 - 54 Torsion 2 6 1 7 -34.31945 0.00002 - 55 Torsion 2 6 4 5 -82.65066 -0.00002 - 56 Torsion 2 7 1 4 79.11650 0.00002 - 57 Torsion 2 7 1 5 114.84387 0.00000 - 58 Torsion 2 7 1 6 40.61811 0.00004 - 59 Torsion 3 8 6 4 -163.54492 0.00000 - 60 Torsion 4 1 2 6 16.42014 -0.00000 - 61 Torsion 4 1 2 7 -105.11575 -0.00001 - 62 Torsion 4 1 6 8 75.00361 0.00001 - 63 Torsion 4 5 1 6 -40.46119 0.00001 - 64 Torsion 4 5 1 7 -115.09547 -0.00002 - 65 Torsion 4 6 1 5 34.38317 -0.00001 - 66 Torsion 4 6 1 7 122.84571 0.00002 - 67 Torsion 4 6 2 7 82.48081 0.00001 - 68 Torsion 5 1 2 6 54.93848 -0.00000 - 69 Torsion 5 1 2 7 -66.59741 -0.00001 - 70 Torsion 5 1 4 6 -121.45666 -0.00000 - 71 Torsion 5 1 6 8 109.38678 0.00001 - 72 Torsion 5 4 1 6 121.45666 0.00000 - 73 Torsion 5 4 1 7 66.38124 -0.00000 - 74 Torsion 5 4 6 8 103.44067 -0.00001 - 75 Torsion 6 1 2 7 -121.53589 -0.00001 - 76 Torsion 6 2 1 7 121.53589 0.00001 - 77 Torsion 6 4 1 7 -55.07542 -0.00001 - 78 Torsion 7 1 6 8 -162.15068 0.00003 - 79 Torsion 7 2 6 8 -105.62132 -0.00001 + 1 Stretch 1 2 1.91454 -0.00003 + 2 Stretch 1 4 1.92081 0.00004 + 3 Stretch 1 5 2.89946 0.00002 + 4 Stretch 1 6 2.60606 0.00007 + 5 Stretch 1 7 2.89260 -0.00005 + 6 Stretch 2 6 1.91448 0.00017 + 7 Stretch 2 7 1.86295 -0.00007 + 8 Stretch 3 8 0.77429 -0.00049 + 9 Stretch 4 5 1.86519 -0.00001 + 10 Stretch 4 6 1.90251 0.00001 + 11 Stretch 6 8 2.14650 0.00010 + 12 Bend 1 2 6 85.78215 -0.00001 + 13 Bend 1 2 7 99.93777 0.00002 + 14 Bend 1 4 5 99.95260 -0.00000 + 15 Bend 1 4 6 85.93945 0.00002 + 16 Bend 1 5 4 40.73054 0.00001 + 17 Bend 1 6 8 161.05575 0.00000 + 18 Bend 1 6 2 47.11002 -0.00005 + 19 Bend 1 6 4 47.32462 -0.00001 + 20 Bend 1 7 2 40.68840 -0.00000 + 21 Bend 2 1 4 91.44324 0.00004 + 22 Bend 2 1 5 100.50685 0.00002 + 23 Bend 2 1 6 47.10783 0.00006 + 24 Bend 2 1 7 39.37383 -0.00002 + 25 Bend 2 6 8 142.16545 0.00004 + 26 Bend 2 6 4 92.00969 -0.00005 + 27 Bend 3 8 6 80.56164 0.00011 + 28 Bend 4 1 5 39.31685 -0.00001 + 29 Bend 4 1 6 46.73593 -0.00002 + 30 Bend 4 1 7 100.63085 0.00003 + 31 Bend 4 6 8 125.39425 0.00001 + 32 Bend 5 1 6 73.16409 -0.00002 + 33 Bend 5 1 7 83.85149 0.00003 + 34 Bend 5 4 6 121.63899 0.00000 + 35 Bend 6 1 7 73.54698 0.00004 + 36 Bend 6 2 7 121.74219 0.00001 + 37 Torsion 1 2 6 8 155.30817 -0.00002 + 38 Torsion 1 2 6 4 -16.59546 -0.00000 + 39 Torsion 1 4 6 8 -157.38037 -0.00000 + 40 Torsion 1 4 6 2 16.53639 -0.00001 + 41 Torsion 1 5 4 6 91.35653 0.00003 + 42 Torsion 1 6 8 3 135.64321 -0.00001 + 43 Torsion 1 6 2 7 99.08271 0.00001 + 44 Torsion 1 6 4 5 -99.19400 -0.00001 + 45 Torsion 1 7 2 6 -91.17958 0.00001 + 46 Torsion 2 1 4 5 104.89977 -0.00002 + 47 Torsion 2 1 4 6 -16.53072 -0.00002 + 48 Torsion 2 1 5 4 -79.27902 -0.00004 + 49 Torsion 2 1 6 8 -127.88314 0.00001 + 50 Torsion 2 1 6 4 157.15493 -0.00001 + 51 Torsion 2 6 8 3 26.16103 0.00003 + 52 Torsion 2 6 1 4 -157.15493 0.00001 + 53 Torsion 2 6 1 5 -122.76292 0.00000 + 54 Torsion 2 6 1 7 -34.32816 0.00002 + 55 Torsion 2 6 4 5 -82.65762 -0.00002 + 56 Torsion 2 7 1 4 79.14471 0.00002 + 57 Torsion 2 7 1 5 114.85888 0.00000 + 58 Torsion 2 7 1 6 40.63811 0.00004 + 59 Torsion 3 8 6 4 -163.78161 0.00000 + 60 Torsion 4 1 2 6 16.42784 -0.00000 + 61 Torsion 4 1 2 7 -105.08174 -0.00001 + 62 Torsion 4 1 6 8 74.96193 0.00001 + 63 Torsion 4 5 1 6 -40.47989 0.00001 + 64 Torsion 4 5 1 7 -115.11137 -0.00002 + 65 Torsion 4 6 1 5 34.39201 -0.00001 + 66 Torsion 4 6 1 7 122.82677 0.00002 + 67 Torsion 4 6 2 7 82.48725 0.00001 + 68 Torsion 5 1 2 6 54.94480 -0.00000 + 69 Torsion 5 1 2 7 -66.56478 -0.00001 + 70 Torsion 5 1 4 6 -121.43049 -0.00000 + 71 Torsion 5 1 6 8 109.35393 0.00001 + 72 Torsion 5 4 1 6 121.43049 0.00000 + 73 Torsion 5 4 1 7 66.34785 -0.00000 + 74 Torsion 5 4 6 8 103.42563 -0.00001 + 75 Torsion 6 1 2 7 -121.50959 -0.00001 + 76 Torsion 6 2 1 7 121.50959 0.00001 + 77 Torsion 6 4 1 7 -55.08264 -0.00001 + 78 Torsion 7 1 6 8 -162.21130 0.00003 + 79 Torsion 7 2 6 8 -105.60912 -0.00001 Restricting large step in mode 1 eval= 1.4D-05 step=-1.3D+00 new=-3.0D-01 no constraints, skipping 0.000000000000000E+000 @@ -3593,39 +3593,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 132.2 - Time prior to 1st pass: 132.3 + Time after variat. SCF: 71.6 + Time prior to 1st pass: 71.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342813860 -5.19D+01 2.93D-04 3.83D-05 133.2 + d= 0,ls=0.0,diis 1 -31.9342825655 -5.19D+01 2.91D-04 3.83D-05 72.2 1.39D-04 3.84D-05 - d= 0,ls=0.0,diis 2 -31.9343015961 -2.02D-05 1.09D-04 4.86D-07 134.1 - 1.88D-05 3.33D-07 - d= 0,ls=0.0,diis 3 -31.9343011556 4.41D-07 7.62D-05 6.90D-07 135.0 - 1.31D-05 3.79D-07 - d= 0,ls=0.0,diis 4 -31.9343022647 -1.11D-06 1.33D-05 3.48D-08 135.9 + d= 0,ls=0.0,diis 2 -31.9343027474 -2.02D-05 1.07D-04 4.75D-07 72.7 + 1.85D-05 3.28D-07 + d= 0,ls=0.0,diis 3 -31.9343023300 4.17D-07 7.51D-05 6.66D-07 73.2 + 1.29D-05 3.67D-07 + d= 0,ls=0.0,diis 4 -31.9343033985 -1.07D-06 1.34D-05 3.49D-08 73.6 2.93D-06 2.26D-08 - d= 0,ls=0.0,diis 5 -31.9343023234 -5.87D-08 1.25D-06 4.82D-10 136.8 - 3.83D-07 3.14D-10 - d= 0,ls=0.0,diis 6 -31.9343023241 -6.77D-10 4.80D-07 3.55D-11 137.7 - 9.01D-08 2.01D-11 + d= 0,ls=0.0,diis 5 -31.9343034575 -5.90D-08 1.24D-06 4.79D-10 74.1 + 3.82D-07 3.14D-10 + d= 0,ls=0.0,diis 6 -31.9343034582 -6.76D-10 4.79D-07 3.50D-11 74.6 + 8.88D-08 1.98D-11 - Total DFT energy = -31.934302324109 - One electron energy = -78.872665802537 - Coulomb energy = 35.346977755821 - Exchange-Corr. energy = -8.392374638730 - Nuclear repulsion energy = 19.983760361337 + Total DFT energy = -31.934303458218 + One electron energy = -78.873641276464 + Coulomb energy = 35.347443427831 + Exchange-Corr. energy = -8.392380950884 + Nuclear repulsion energy = 19.984275341299 - Numeric. integr. density = 14.999994149361 + Numeric. integr. density = 14.999994139937 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -3635,8 +3635,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-8.1D-06 hess= 2.7D-06 energy= -31.934302 mode=downhill - new step= 1.52 predicted energy= -31.934303 + step= 1.00 grad=-7.9D-06 hess= 2.6D-06 energy= -31.934303 mode=downhill + new step= 1.51 predicted energy= -31.934304 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3658,14 +3658,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10160880 0.93557689 1.41986976 - 2 h 1.0000 -1.36399691 0.15448946 0.46809250 - 3 h 1.0000 -0.81376090 -3.17384011 -0.67660468 - 4 h 1.0000 1.35799200 -0.20573378 0.51760448 - 5 li 3.0000 2.10730614 1.02080746 -0.67089839 - 6 li 3.0000 -0.14874402 -1.26551373 0.04603639 - 7 li 3.0000 -1.72941407 1.52779179 -0.73608267 - 8 h 1.0000 -0.07341807 -3.32955607 -0.50556810 + 1 li 3.0000 0.10148631 0.93514162 1.42041022 + 2 h 1.0000 -1.36405865 0.15472381 0.46811623 + 3 h 1.0000 -0.81397890 -3.17428897 -0.67546321 + 4 h 1.0000 1.35793261 -0.20569954 0.51775279 + 5 li 3.0000 2.10687562 1.02074864 -0.67111979 + 6 li 3.0000 -0.14883234 -1.26531040 0.04567320 + 7 li 3.0000 -1.72884153 1.52787433 -0.73645764 + 8 h 1.0000 -0.07301015 -3.32916757 -0.50646252 Atomic Mass ----------- @@ -3674,13 +3674,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9866659554 + Effective nuclear repulsion energy (a.u.) 19.9870733020 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1872466557 0.1915175893 -0.0372285908 + 0.1869866501 0.1907306054 -0.0388125315 NWChem DFT Module @@ -3689,39 +3689,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 137.9 - Time prior to 1st pass: 137.9 + Time after variat. SCF: 74.7 + Time prior to 1st pass: 74.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342976845 -5.19D+01 1.46D-04 1.00D-05 138.9 - 7.28D-05 1.01D-05 - d= 0,ls=0.0,diis 2 -31.9343028902 -5.21D-06 5.32D-05 1.09D-07 139.8 - 9.01D-06 7.54D-08 - d= 0,ls=0.0,diis 3 -31.9343027832 1.07D-07 3.67D-05 1.58D-07 140.7 - 6.31D-06 8.78D-08 - d= 0,ls=0.0,diis 4 -31.9343030399 -2.57D-07 6.05D-06 7.35D-09 141.6 - 1.37D-06 4.75D-09 - d= 0,ls=0.0,diis 5 -31.9343030524 -1.25D-08 6.66D-07 1.41D-10 142.4 - 2.00D-07 9.51D-11 - d= 0,ls=0.0,diis 6 -31.9343030526 -2.08D-10 2.37D-07 7.53D-12 143.3 - 4.01D-08 4.22D-12 + d= 0,ls=0.0,diis 1 -31.9342990540 -5.19D+01 1.41D-04 9.54D-06 75.2 + 7.09D-05 9.63D-06 + d= 0,ls=0.0,diis 2 -31.9343039974 -4.94D-06 5.09D-05 1.01D-07 75.7 + 8.66D-06 7.05D-08 + d= 0,ls=0.0,diis 3 -31.9343039011 9.63D-08 3.52D-05 1.45D-07 76.2 + 6.07D-06 8.05D-08 + d= 0,ls=0.0,diis 4 -31.9343041357 -2.35D-07 5.94D-06 7.01D-09 76.7 + 1.33D-06 4.51D-09 + d= 0,ls=0.0,diis 5 -31.9343041476 -1.19D-08 6.48D-07 1.34D-10 77.2 + 1.94D-07 9.04D-11 + d= 0,ls=0.0,diis 6 -31.9343041478 -1.97D-10 2.30D-07 7.04D-12 77.7 + 3.86D-08 3.96D-12 - Total DFT energy = -31.934303052578 - One electron energy = -78.878369917004 - Coulomb energy = 35.349718664966 - Exchange-Corr. energy = -8.392317755962 - Nuclear repulsion energy = 19.986665955422 + Total DFT energy = -31.934304147782 + One electron energy = -78.879133620012 + Coulomb energy = 35.350081439881 + Exchange-Corr. energy = -8.392325269640 + Nuclear repulsion energy = 19.987073301989 - Numeric. integr. density = 14.999993379028 + Numeric. integr. density = 14.999993396401 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -3738,20 +3738,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.192013 1.767984 2.683165 -0.000223 -0.000023 -0.000021 - 2 h -2.577580 0.291943 0.884567 -0.000105 0.000376 0.000062 - 3 h -1.537785 -5.997688 -1.278597 -0.000358 0.000065 -0.000088 - 4 h 2.566233 -0.388780 0.978131 0.000008 0.000055 0.000005 - 5 li 3.982231 1.929046 -1.267814 0.000018 -0.000058 -0.000015 - 6 li -0.281085 -2.391474 0.086996 0.000346 -0.000375 -0.000268 - 7 li -3.268119 2.887108 -1.390995 0.000016 -0.000043 0.000144 - 8 h -0.138740 -6.291949 -0.955385 0.000298 0.000003 0.000181 + 1 li 0.191781 1.767161 2.684186 -0.000223 -0.000025 -0.000018 + 2 h -2.577697 0.292386 0.884611 -0.000107 0.000380 0.000062 + 3 h -1.538197 -5.998536 -1.276440 -0.000349 0.000059 -0.000085 + 4 h 2.566121 -0.388716 0.978411 0.000011 0.000058 0.000005 + 5 li 3.981418 1.928935 -1.268233 0.000018 -0.000061 -0.000016 + 6 li -0.281252 -2.391090 0.086310 0.000347 -0.000374 -0.000268 + 7 li -3.267037 2.887264 -1.391703 0.000015 -0.000044 0.000143 + 8 h -0.137969 -6.291214 -0.957075 0.000288 0.000007 0.000178 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 13 -31.93430305 -6.2D-06 0.00037 0.00006 0.03093 0.10878 145.9 +@ 13 -31.93430415 -6.0D-06 0.00036 0.00006 0.03066 0.10793 78.9 @@ -3763,85 +3763,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91415 -0.00004 - 2 Stretch 1 4 1.92228 0.00006 - 3 Stretch 1 5 2.89852 0.00002 - 4 Stretch 1 6 2.60670 0.00008 - 5 Stretch 1 7 2.88990 -0.00007 - 6 Stretch 2 6 1.91608 0.00020 - 7 Stretch 2 7 1.86267 -0.00008 - 8 Stretch 3 8 0.77563 0.00037 - 9 Stretch 4 5 1.86505 -0.00002 - 10 Stretch 4 6 1.90152 -0.00001 - 11 Stretch 6 8 2.13781 -0.00009 - 12 Bend 1 2 6 85.77466 -0.00002 - 13 Bend 1 2 7 99.83466 0.00002 - 14 Bend 1 4 5 99.85966 -0.00001 - 15 Bend 1 4 6 85.95219 0.00003 - 16 Bend 1 5 4 40.79845 0.00002 - 17 Bend 1 6 8 161.41755 0.00000 - 18 Bend 1 6 2 47.08154 -0.00006 - 19 Bend 1 6 4 47.35787 0.00000 - 20 Bend 1 7 2 40.73994 -0.00000 - 21 Bend 2 1 4 91.41938 0.00004 - 22 Bend 2 1 5 100.55366 0.00002 - 23 Bend 2 1 6 47.14379 0.00008 - 24 Bend 2 1 7 39.42539 -0.00002 - 25 Bend 2 6 8 142.62766 0.00005 - 26 Bend 2 6 4 91.99986 -0.00005 - 27 Bend 3 8 6 80.17920 0.00001 - 28 Bend 4 1 5 39.34189 -0.00001 - 29 Bend 4 1 6 46.68994 -0.00003 - 30 Bend 4 1 7 100.69698 0.00004 - 31 Bend 4 6 8 125.04172 0.00000 - 32 Bend 5 1 6 73.20922 -0.00003 - 33 Bend 5 1 7 83.93108 0.00003 - 34 Bend 5 4 6 121.79266 0.00000 - 35 Bend 6 1 7 73.68008 0.00005 - 36 Bend 6 2 7 121.89864 0.00001 - 37 Torsion 1 2 6 8 156.19724 -0.00003 - 38 Torsion 1 2 6 4 -16.65317 -0.00001 - 39 Torsion 1 4 6 8 -158.12879 -0.00000 - 40 Torsion 1 4 6 2 16.57687 -0.00001 - 41 Torsion 1 5 4 6 91.34295 0.00003 - 42 Torsion 1 6 8 3 129.57488 -0.00002 - 43 Torsion 1 6 2 7 98.96045 0.00001 - 44 Torsion 1 6 4 5 -99.09680 -0.00001 - 45 Torsion 1 7 2 6 -91.13554 0.00001 - 46 Torsion 2 1 4 5 104.99743 -0.00002 - 47 Torsion 2 1 4 6 -16.58893 -0.00003 - 48 Torsion 2 1 5 4 -79.19079 -0.00004 - 49 Torsion 2 1 6 8 -129.75857 0.00000 - 50 Torsion 2 1 6 4 157.08615 -0.00001 - 51 Torsion 2 6 8 3 17.61968 0.00002 - 52 Torsion 2 6 1 4 -157.08615 0.00001 - 53 Torsion 2 6 1 5 -122.74792 0.00000 - 54 Torsion 2 6 1 7 -34.27904 0.00003 - 55 Torsion 2 6 4 5 -82.51994 -0.00002 - 56 Torsion 2 7 1 4 79.04336 0.00001 - 57 Torsion 2 7 1 5 114.79340 -0.00000 - 58 Torsion 2 7 1 6 40.55123 0.00004 - 59 Torsion 3 8 6 4 -171.11870 -0.00001 - 60 Torsion 4 1 2 6 16.46299 -0.00000 - 61 Torsion 4 1 2 7 -105.20213 -0.00001 - 62 Torsion 4 1 6 8 73.15528 0.00001 - 63 Torsion 4 5 1 6 -40.35003 0.00002 - 64 Torsion 4 5 1 7 -115.09672 -0.00003 - 65 Torsion 4 6 1 5 34.33823 -0.00001 - 66 Torsion 4 6 1 7 122.80711 0.00002 - 67 Torsion 4 6 2 7 82.30728 0.00000 - 68 Torsion 5 1 2 6 54.99044 -0.00001 - 69 Torsion 5 1 2 7 -66.67468 -0.00002 - 70 Torsion 5 1 4 6 -121.58635 -0.00001 - 71 Torsion 5 1 6 8 107.49351 0.00000 - 72 Torsion 5 4 1 6 121.58635 0.00001 - 73 Torsion 5 4 1 7 66.41149 -0.00001 - 74 Torsion 5 4 6 8 102.77441 -0.00001 - 75 Torsion 6 1 2 7 -121.66511 -0.00001 - 76 Torsion 6 2 1 7 121.66511 0.00001 - 77 Torsion 6 4 1 7 -55.17486 -0.00001 - 78 Torsion 7 1 6 8 -164.03761 0.00003 - 79 Torsion 7 2 6 8 -104.84231 -0.00002 + 1 Stretch 1 2 1.91409 -0.00004 + 2 Stretch 1 4 1.92223 0.00006 + 3 Stretch 1 5 2.89886 0.00002 + 4 Stretch 1 6 2.60664 0.00008 + 5 Stretch 1 7 2.89024 -0.00007 + 6 Stretch 2 6 1.91618 0.00020 + 7 Stretch 2 7 1.86269 -0.00008 + 8 Stretch 3 8 0.77562 0.00036 + 9 Stretch 4 5 1.86508 -0.00002 + 10 Stretch 4 6 1.90157 -0.00000 + 11 Stretch 6 8 2.13778 -0.00009 + 12 Bend 1 2 6 85.77117 -0.00002 + 13 Bend 1 2 7 99.85262 0.00002 + 14 Bend 1 4 5 99.87705 -0.00001 + 15 Bend 1 4 6 85.94944 0.00003 + 16 Bend 1 5 4 40.78854 0.00002 + 17 Bend 1 6 8 161.40384 0.00000 + 18 Bend 1 6 2 47.08081 -0.00006 + 19 Bend 1 6 4 47.35751 0.00000 + 20 Bend 1 7 2 40.72969 -0.00000 + 21 Bend 2 1 4 91.42425 0.00004 + 22 Bend 2 1 5 100.53023 0.00002 + 23 Bend 2 1 6 47.14802 0.00008 + 24 Bend 2 1 7 39.41769 -0.00002 + 25 Bend 2 6 8 142.64429 0.00005 + 26 Bend 2 6 4 91.99662 -0.00005 + 27 Bend 3 8 6 80.18972 0.00001 + 28 Bend 4 1 5 39.33442 -0.00001 + 29 Bend 4 1 6 46.69305 -0.00003 + 30 Bend 4 1 7 100.67376 0.00004 + 31 Bend 4 6 8 125.02788 -0.00000 + 32 Bend 5 1 6 73.19258 -0.00003 + 33 Bend 5 1 7 83.89277 0.00003 + 34 Bend 5 4 6 121.76024 0.00000 + 35 Bend 6 1 7 73.66418 0.00005 + 36 Bend 6 2 7 121.86651 0.00001 + 37 Torsion 1 2 6 8 156.18309 -0.00003 + 38 Torsion 1 2 6 4 -16.66042 -0.00001 + 39 Torsion 1 4 6 8 -158.11951 -0.00000 + 40 Torsion 1 4 6 2 16.58398 -0.00001 + 41 Torsion 1 5 4 6 91.34440 0.00003 + 42 Torsion 1 6 8 3 129.42985 -0.00002 + 43 Torsion 1 6 2 7 98.97869 0.00001 + 44 Torsion 1 6 4 5 -99.11467 -0.00001 + 45 Torsion 1 7 2 6 -91.13663 0.00001 + 46 Torsion 2 1 4 5 104.95592 -0.00002 + 47 Torsion 2 1 4 6 -16.59749 -0.00003 + 48 Torsion 2 1 5 4 -79.22553 -0.00004 + 49 Torsion 2 1 6 8 -129.79518 0.00000 + 50 Torsion 2 1 6 4 157.07572 -0.00001 + 51 Torsion 2 6 8 3 17.45136 0.00002 + 52 Torsion 2 6 1 4 -157.07572 0.00001 + 53 Torsion 2 6 1 5 -122.72645 0.00000 + 54 Torsion 2 6 1 7 -34.28962 0.00003 + 55 Torsion 2 6 4 5 -82.53069 -0.00002 + 56 Torsion 2 7 1 4 79.07764 0.00001 + 57 Torsion 2 7 1 5 114.81166 -0.00000 + 58 Torsion 2 7 1 6 40.57589 0.00004 + 59 Torsion 3 8 6 4 -171.29399 -0.00001 + 60 Torsion 4 1 2 6 16.47118 -0.00000 + 61 Torsion 4 1 2 7 -105.16112 -0.00001 + 62 Torsion 4 1 6 8 73.12910 0.00001 + 63 Torsion 4 5 1 6 -40.37400 0.00002 + 64 Torsion 4 5 1 7 -115.11541 -0.00003 + 65 Torsion 4 6 1 5 34.34927 -0.00001 + 66 Torsion 4 6 1 7 122.78610 0.00002 + 67 Torsion 4 6 2 7 82.31827 0.00000 + 68 Torsion 5 1 2 6 54.99675 -0.00001 + 69 Torsion 5 1 2 7 -66.63556 -0.00002 + 70 Torsion 5 1 4 6 -121.55341 -0.00001 + 71 Torsion 5 1 6 8 107.47837 0.00000 + 72 Torsion 5 4 1 6 121.55341 0.00001 + 73 Torsion 5 4 1 7 66.37208 -0.00001 + 74 Torsion 5 4 6 8 102.76583 -0.00001 + 75 Torsion 6 1 2 7 -121.63230 -0.00001 + 76 Torsion 6 2 1 7 121.63230 0.00001 + 77 Torsion 6 4 1 7 -55.18133 -0.00001 + 78 Torsion 7 1 6 8 -164.08480 0.00003 + 79 Torsion 7 2 6 8 -104.83821 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3858,39 +3858,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 146.0 - Time prior to 1st pass: 146.0 + Time after variat. SCF: 79.0 + Time prior to 1st pass: 79.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9342961239 -5.19D+01 1.52D-04 1.72D-05 147.0 - 7.32D-05 1.73D-05 - d= 0,ls=0.0,diis 2 -31.9343048562 -8.73D-06 6.95D-05 1.88D-07 147.9 - 1.23D-05 1.22D-07 - d= 0,ls=0.0,diis 3 -31.9343046294 2.27D-07 4.76D-05 2.96D-07 148.8 - 8.34D-06 1.69D-07 - d= 0,ls=0.0,diis 4 -31.9343051130 -4.84D-07 7.30D-06 9.58D-09 149.7 - 1.56D-06 5.96D-09 - d= 0,ls=0.0,diis 5 -31.9343051292 -1.62D-08 9.63D-07 2.26D-10 150.6 - 2.48D-07 1.40D-10 - d= 0,ls=0.0,diis 6 -31.9343051295 -3.32D-10 2.96D-07 1.41D-11 151.4 - 6.24D-08 8.00D-12 + d= 0,ls=0.0,diis 1 -31.9342981296 -5.19D+01 1.44D-04 1.54D-05 79.5 + 6.94D-05 1.56D-05 + d= 0,ls=0.0,diis 2 -31.9343059684 -7.84D-06 6.54D-05 1.67D-07 80.0 + 1.16D-05 1.09D-07 + d= 0,ls=0.0,diis 3 -31.9343057682 2.00D-07 4.48D-05 2.63D-07 80.5 + 7.86D-06 1.50D-07 + d= 0,ls=0.0,diis 4 -31.9343061964 -4.28D-07 6.92D-06 8.60D-09 81.0 + 1.48D-06 5.35D-09 + d= 0,ls=0.0,diis 5 -31.9343062109 -1.45D-08 8.98D-07 1.98D-10 81.5 + 2.33D-07 1.23D-10 + d= 0,ls=0.0,diis 6 -31.9343062112 -2.91D-10 2.78D-07 1.25D-11 82.0 + 5.87D-08 7.11D-12 - Total DFT energy = -31.934305129512 - One electron energy = -78.869482277830 - Coulomb energy = 35.345451879113 - Exchange-Corr. energy = -8.392381692112 - Nuclear repulsion energy = 19.982106961316 + Total DFT energy = -31.934306211216 + One electron energy = -78.871007015323 + Coulomb energy = 35.346185509401 + Exchange-Corr. energy = -8.392388456263 + Nuclear repulsion energy = 19.982903750969 - Numeric. integr. density = 14.999992501036 + Numeric. integr. density = 14.999992573172 - Total iterative time = 5.4s + Total iterative time = 3.0s @@ -3900,8 +3900,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.2D-06 hess= 1.1D-06 energy= -31.934305 mode=accept - new step= 1.00 predicted energy= -31.934305 + step= 1.00 grad=-3.0D-06 hess= 9.6D-07 energy= -31.934306 mode=accept + new step= 1.00 predicted energy= -31.934306 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -3923,14 +3923,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10001751 0.93393390 1.42025566 - 2 h 1.0000 -1.36455020 0.15595907 0.46449674 - 3 h 1.0000 -0.81908277 -3.18612458 -0.65192465 - 4 h 1.0000 1.35673100 -0.20657311 0.51654903 - 5 li 3.0000 2.10890132 1.02381143 -0.66660366 - 6 li 3.0000 -0.15012858 -1.26399939 0.04096267 - 7 li 3.0000 -1.72694625 1.53357380 -0.73595208 - 8 h 1.0000 -0.06736907 -3.32655919 -0.52533442 + 1 li 3.0000 0.09999646 0.93356955 1.42080788 + 2 h 1.0000 -1.36456759 0.15605740 0.46473315 + 3 h 1.0000 -0.81899606 -3.18583585 -0.65205218 + 4 h 1.0000 1.35673140 -0.20650658 0.51675982 + 5 li 3.0000 2.10835915 1.02360090 -0.66707283 + 6 li 3.0000 -0.15017712 -1.26385508 0.04089211 + 7 li 3.0000 -1.72646027 1.53327158 -0.73639327 + 8 h 1.0000 -0.06731300 -3.32627999 -0.52522540 Atomic Mass ----------- @@ -3939,13 +3939,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9821069613 + Effective nuclear repulsion energy (a.u.) 19.9829037510 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1913554767 0.2242375394 -0.0382207109 + 0.1908800726 0.2214679696 -0.0398409489 NWChem DFT Module @@ -3956,7 +3956,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934305129512 + Total DFT energy = -31.934306211216 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -3966,20 +3966,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.189006 1.764879 2.683894 -0.000234 -0.000014 -0.000025 - 2 h -2.578626 0.294720 0.877772 -0.000090 0.000373 0.000071 - 3 h -1.547842 -6.020902 -1.231959 -0.000038 -0.000060 -0.000014 - 4 h 2.563850 -0.390367 0.976136 -0.000002 0.000035 0.000008 - 5 li 3.985246 1.934723 -1.259698 0.000024 -0.000047 -0.000019 - 6 li -0.283702 -2.388612 0.077408 0.000349 -0.000311 -0.000261 - 7 li -3.263455 2.898034 -1.390748 0.000021 -0.000038 0.000146 - 8 h -0.127309 -6.286285 -0.992738 -0.000030 0.000061 0.000094 + 1 li 0.188966 1.764191 2.684938 -0.000233 -0.000017 -0.000021 + 2 h -2.578659 0.294906 0.878218 -0.000091 0.000375 0.000070 + 3 h -1.547678 -6.020357 -1.232200 -0.000045 -0.000058 -0.000015 + 4 h 2.563851 -0.390241 0.976534 0.000000 0.000038 0.000008 + 5 li 3.984221 1.934325 -1.260585 0.000024 -0.000048 -0.000020 + 6 li -0.283794 -2.388340 0.077275 0.000348 -0.000311 -0.000262 + 7 li -3.262537 2.897463 -1.391581 0.000020 -0.000039 0.000144 + 8 h -0.127203 -6.285758 -0.992532 -0.000022 0.000060 0.000096 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 14 -31.93430513 -2.1D-06 0.00020 0.00004 0.01418 0.04691 153.9 +@ 14 -31.93430621 -2.1D-06 0.00020 0.00004 0.01343 0.04448 83.3 @@ -3991,85 +3991,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91407 -0.00005 - 2 Stretch 1 4 1.92270 0.00006 - 3 Stretch 1 5 2.89805 0.00003 - 4 Stretch 1 6 2.60690 0.00008 - 5 Stretch 1 7 2.88905 -0.00007 - 6 Stretch 2 6 1.91585 0.00020 - 7 Stretch 2 7 1.86286 -0.00007 - 8 Stretch 3 8 0.77513 0.00003 - 9 Stretch 4 5 1.86533 -0.00001 - 10 Stretch 4 6 1.90130 -0.00001 - 11 Stretch 6 8 2.14049 -0.00002 - 12 Bend 1 2 6 85.79148 -0.00002 - 13 Bend 1 2 7 99.79082 0.00002 - 14 Bend 1 4 5 99.81252 -0.00001 - 15 Bend 1 4 6 85.95453 0.00003 - 16 Bend 1 5 4 40.82423 0.00002 - 17 Bend 1 6 8 161.56707 0.00000 - 18 Bend 1 6 2 47.07565 -0.00006 - 19 Bend 1 6 4 47.36676 0.00000 - 20 Bend 1 7 2 40.75894 -0.00000 - 21 Bend 2 1 4 91.39401 0.00004 - 22 Bend 2 1 5 100.56997 0.00002 - 23 Bend 2 1 6 47.13287 0.00008 - 24 Bend 2 1 7 39.45023 -0.00001 - 25 Bend 2 6 8 142.86116 0.00006 - 26 Bend 2 6 4 91.99857 -0.00006 - 27 Bend 3 8 6 80.27794 0.00005 - 28 Bend 4 1 5 39.36325 -0.00001 - 29 Bend 4 1 6 46.67871 -0.00003 - 30 Bend 4 1 7 100.69947 0.00004 - 31 Bend 4 6 8 124.85103 -0.00000 - 32 Bend 5 1 6 73.24183 -0.00003 - 33 Bend 5 1 7 83.94313 0.00003 - 34 Bend 5 4 6 121.85484 0.00000 - 35 Bend 6 1 7 73.70594 0.00006 - 36 Bend 6 2 7 121.93508 0.00001 - 37 Torsion 1 2 6 8 156.61835 -0.00003 - 38 Torsion 1 2 6 4 -16.66966 -0.00001 - 39 Torsion 1 4 6 8 -158.47795 0.00000 - 40 Torsion 1 4 6 2 16.58920 -0.00001 - 41 Torsion 1 5 4 6 91.32797 0.00003 - 42 Torsion 1 6 8 3 126.85276 -0.00002 - 43 Torsion 1 6 2 7 98.92005 0.00001 - 44 Torsion 1 6 4 5 -99.04446 -0.00001 - 45 Torsion 1 7 2 6 -91.13488 0.00001 - 46 Torsion 2 1 4 5 105.04903 -0.00002 - 47 Torsion 2 1 4 6 -16.59971 -0.00003 - 48 Torsion 2 1 5 4 -79.13758 -0.00004 - 49 Torsion 2 1 6 8 -130.73273 0.00000 - 50 Torsion 2 1 6 4 157.06630 -0.00001 - 51 Torsion 2 6 8 3 13.64003 0.00002 - 52 Torsion 2 6 1 4 -157.06630 0.00001 - 53 Torsion 2 6 1 5 -122.74322 0.00000 - 54 Torsion 2 6 1 7 -34.27816 0.00003 - 55 Torsion 2 6 4 5 -82.45525 -0.00002 - 56 Torsion 2 7 1 4 79.00944 0.00001 - 57 Torsion 2 7 1 5 114.78777 -0.00000 - 58 Torsion 2 7 1 6 40.51564 0.00004 - 59 Torsion 3 8 6 4 -174.54307 -0.00001 - 60 Torsion 4 1 2 6 16.47355 -0.00000 - 61 Torsion 4 1 2 7 -105.23033 -0.00001 - 62 Torsion 4 1 6 8 72.20097 0.00001 - 63 Torsion 4 5 1 6 -40.30010 0.00002 - 64 Torsion 4 5 1 7 -115.06948 -0.00003 - 65 Torsion 4 6 1 5 34.32308 -0.00001 - 66 Torsion 4 6 1 7 122.78814 0.00002 - 67 Torsion 4 6 2 7 82.25040 0.00000 - 68 Torsion 5 1 2 6 55.01314 -0.00001 - 69 Torsion 5 1 2 7 -66.69074 -0.00002 - 70 Torsion 5 1 4 6 -121.64874 -0.00001 - 71 Torsion 5 1 6 8 106.52405 0.00000 - 72 Torsion 5 4 1 6 121.64874 0.00001 - 73 Torsion 5 4 1 7 66.44474 -0.00001 - 74 Torsion 5 4 6 8 102.47759 -0.00001 - 75 Torsion 6 1 2 7 -121.70388 -0.00001 - 76 Torsion 6 2 1 7 121.70388 0.00001 - 77 Torsion 6 4 1 7 -55.20400 -0.00002 - 78 Torsion 7 1 6 8 -165.01089 0.00003 - 79 Torsion 7 2 6 8 -104.46159 -0.00002 + 1 Stretch 1 2 1.91404 -0.00005 + 2 Stretch 1 4 1.92262 0.00006 + 3 Stretch 1 5 2.89843 0.00003 + 4 Stretch 1 6 2.60680 0.00008 + 5 Stretch 1 7 2.88948 -0.00007 + 6 Stretch 2 6 1.91586 0.00020 + 7 Stretch 2 7 1.86290 -0.00007 + 8 Stretch 3 8 0.77514 0.00004 + 9 Stretch 4 5 1.86536 -0.00001 + 10 Stretch 4 6 1.90137 -0.00001 + 11 Stretch 6 8 2.14032 -0.00003 + 12 Bend 1 2 6 85.78806 -0.00002 + 13 Bend 1 2 7 99.81094 0.00002 + 14 Bend 1 4 5 99.83222 -0.00001 + 15 Bend 1 4 6 85.95102 0.00003 + 16 Bend 1 5 4 40.81273 0.00002 + 17 Bend 1 6 8 161.54616 -0.00000 + 18 Bend 1 6 2 47.07660 -0.00006 + 19 Bend 1 6 4 47.36617 0.00000 + 20 Bend 1 7 2 40.74768 -0.00000 + 21 Bend 2 1 4 91.39842 0.00004 + 22 Bend 2 1 5 100.54430 0.00002 + 23 Bend 2 1 6 47.13534 0.00008 + 24 Bend 2 1 7 39.44138 -0.00001 + 25 Bend 2 6 8 142.86525 0.00006 + 26 Bend 2 6 4 91.99701 -0.00005 + 27 Bend 3 8 6 80.27849 0.00005 + 28 Bend 4 1 5 39.35505 -0.00001 + 29 Bend 4 1 6 46.68281 -0.00003 + 30 Bend 4 1 7 100.67290 0.00004 + 31 Bend 4 6 8 124.84618 -0.00000 + 32 Bend 5 1 6 73.22371 -0.00003 + 33 Bend 5 1 7 83.90119 0.00003 + 34 Bend 5 4 6 121.81831 0.00000 + 35 Bend 6 1 7 73.68560 0.00006 + 36 Bend 6 2 7 121.89787 0.00001 + 37 Torsion 1 2 6 8 156.58470 -0.00003 + 38 Torsion 1 2 6 4 -16.67589 -0.00001 + 39 Torsion 1 4 6 8 -158.45197 0.00000 + 40 Torsion 1 4 6 2 16.59583 -0.00001 + 41 Torsion 1 5 4 6 91.32925 0.00003 + 42 Torsion 1 6 8 3 126.85260 -0.00002 + 43 Torsion 1 6 2 7 98.94078 0.00001 + 44 Torsion 1 6 4 5 -99.06449 -0.00001 + 45 Torsion 1 7 2 6 -91.13652 0.00001 + 46 Torsion 2 1 4 5 105.00475 -0.00002 + 47 Torsion 2 1 4 6 -16.60681 -0.00003 + 48 Torsion 2 1 5 4 -79.17410 -0.00004 + 49 Torsion 2 1 6 8 -130.72147 0.00000 + 50 Torsion 2 1 6 4 157.05723 -0.00001 + 51 Torsion 2 6 8 3 13.67715 0.00002 + 52 Torsion 2 6 1 4 -157.05723 0.00001 + 53 Torsion 2 6 1 5 -122.72161 0.00000 + 54 Torsion 2 6 1 7 -34.29083 0.00003 + 55 Torsion 2 6 4 5 -82.46865 -0.00002 + 56 Torsion 2 7 1 4 79.04671 0.00001 + 57 Torsion 2 7 1 5 114.80800 -0.00000 + 58 Torsion 2 7 1 6 40.54268 0.00004 + 59 Torsion 3 8 6 4 -174.53897 -0.00001 + 60 Torsion 4 1 2 6 16.48106 -0.00000 + 61 Torsion 4 1 2 7 -105.18491 -0.00001 + 62 Torsion 4 1 6 8 72.22130 0.00001 + 63 Torsion 4 5 1 6 -40.32744 0.00002 + 64 Torsion 4 5 1 7 -115.08795 -0.00003 + 65 Torsion 4 6 1 5 34.33563 -0.00001 + 66 Torsion 4 6 1 7 122.76641 0.00002 + 67 Torsion 4 6 2 7 82.26488 0.00000 + 68 Torsion 5 1 2 6 55.01835 -0.00001 + 69 Torsion 5 1 2 7 -66.64763 -0.00002 + 70 Torsion 5 1 4 6 -121.61156 -0.00001 + 71 Torsion 5 1 6 8 106.55692 0.00000 + 72 Torsion 5 4 1 6 121.61156 0.00001 + 73 Torsion 5 4 1 7 66.40320 -0.00001 + 74 Torsion 5 4 6 8 102.48354 -0.00001 + 75 Torsion 6 1 2 7 -121.66598 -0.00001 + 76 Torsion 6 2 1 7 121.66598 0.00001 + 77 Torsion 6 4 1 7 -55.20837 -0.00001 + 78 Torsion 7 1 6 8 -165.01230 0.00003 + 79 Torsion 7 2 6 8 -104.47453 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4086,37 +4086,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 154.0 - Time prior to 1st pass: 154.1 + Time after variat. SCF: 83.3 + Time prior to 1st pass: 83.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343052665 -5.19D+01 9.70D-05 5.28D-06 155.0 - 5.10D-05 5.34D-06 - d= 0,ls=0.0,diis 2 -31.9343078783 -2.61D-06 4.58D-05 7.47D-08 155.9 - 8.07D-06 4.58D-08 - d= 0,ls=0.0,diis 3 -31.9343077593 1.19D-07 3.08D-05 1.36D-07 156.8 - 5.29D-06 7.74D-08 - d= 0,ls=0.0,diis 4 -31.9343079853 -2.26D-07 3.69D-06 2.38D-09 157.6 - 8.59D-07 1.51D-09 - d= 0,ls=0.0,diis 5 -31.9343079892 -3.96D-09 3.54D-07 5.63D-11 158.5 - 1.27D-07 4.38D-11 + d= 0,ls=0.0,diis 1 -31.9343057893 -5.19D+01 1.09D-04 6.79D-06 83.9 + 5.72D-05 6.86D-06 + d= 0,ls=0.0,diis 2 -31.9343091511 -3.36D-06 5.15D-05 9.43D-08 84.4 + 9.05D-06 5.81D-08 + d= 0,ls=0.0,diis 3 -31.9343090021 1.49D-07 3.46D-05 1.70D-07 84.8 + 5.94D-06 9.75D-08 + d= 0,ls=0.0,diis 4 -31.9343092859 -2.84D-07 4.16D-06 3.06D-09 85.3 + 9.71D-07 1.94D-09 + d= 0,ls=0.0,diis 5 -31.9343092910 -5.09D-09 4.03D-07 7.18D-11 85.8 + 1.43D-07 5.53D-11 - Total DFT energy = -31.934307989248 - One electron energy = -78.869251130045 - Coulomb energy = 35.345441527232 - Exchange-Corr. energy = -8.392467740743 - Nuclear repulsion energy = 19.981969354309 + Total DFT energy = -31.934309291012 + One electron energy = -78.870562214886 + Coulomb energy = 35.346083924373 + Exchange-Corr. energy = -8.392482673734 + Nuclear repulsion energy = 19.982651673234 - Numeric. integr. density = 14.999992113032 + Numeric. integr. density = 14.999992125899 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -4126,8 +4126,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.3D-06 hess= 4.8D-07 energy= -31.934308 mode=accept - new step= 1.00 predicted energy= -31.934308 + step= 1.00 grad=-3.7D-06 hess= 6.1D-07 energy= -31.934309 mode=accept + new step= 1.00 predicted energy= -31.934309 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4149,14 +4149,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.09966897 0.93326452 1.42067682 - 2 h 1.0000 -1.36451204 0.15541101 0.46290176 - 3 h 1.0000 -0.82164718 -3.19108810 -0.63810585 - 4 h 1.0000 1.35613455 -0.20705822 0.51604822 - 5 li 3.0000 2.10954850 1.02586428 -0.66429794 - 6 li 3.0000 -0.15149950 -1.26281269 0.03921560 - 7 li 3.0000 -1.72503182 1.53495460 -0.73691443 - 8 h 1.0000 -0.06508852 -3.32451348 -0.53707488 + 1 li 3.0000 0.09957391 0.93279124 1.42127995 + 2 h 1.0000 -1.36453931 0.15550490 0.46290931 + 3 h 1.0000 -0.82184169 -3.19155870 -0.63636557 + 4 h 1.0000 1.35602520 -0.20707775 0.51618236 + 5 li 3.0000 2.10908731 1.02590827 -0.66446451 + 6 li 3.0000 -0.15172811 -1.26252348 0.03884822 + 7 li 3.0000 -1.72429263 1.53495308 -0.73743308 + 8 h 1.0000 -0.06471170 -3.32397564 -0.53850739 Atomic Mass ----------- @@ -4165,13 +4165,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9819693543 + Effective nuclear repulsion energy (a.u.) 19.9826516732 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1945383698 0.2391700319 -0.0381547161 + 0.1943657179 0.2386348593 -0.0398534402 NWChem DFT Module @@ -4182,7 +4182,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934307989248 + Total DFT energy = -31.934309291012 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4192,20 +4192,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.188347 1.763614 2.684690 -0.000218 -0.000002 -0.000022 - 2 h -2.578554 0.293684 0.874757 -0.000057 0.000301 0.000074 - 3 h -1.552688 -6.030282 -1.205845 0.000142 -0.000102 0.000016 - 4 h 2.562723 -0.391283 0.975190 -0.000017 0.000004 0.000008 - 5 li 3.986469 1.938602 -1.255341 0.000029 -0.000023 -0.000021 - 6 li -0.286293 -2.386370 0.074107 0.000301 -0.000224 -0.000242 - 7 li -3.259837 2.900644 -1.392566 0.000026 -0.000028 0.000126 - 8 h -0.122999 -6.282420 -1.014924 -0.000208 0.000073 0.000060 + 1 li 0.188167 1.762720 2.685830 -0.000216 -0.000003 -0.000018 + 2 h -2.578605 0.293862 0.874772 -0.000054 0.000295 0.000075 + 3 h -1.553056 -6.031171 -1.202557 0.000156 -0.000106 0.000018 + 4 h 2.562516 -0.391320 0.975443 -0.000017 0.000003 0.000008 + 5 li 3.985597 1.938686 -1.255656 0.000031 -0.000022 -0.000022 + 6 li -0.286725 -2.385823 0.073412 0.000296 -0.000214 -0.000240 + 7 li -3.258441 2.900641 -1.393546 0.000025 -0.000028 0.000122 + 8 h -0.122287 -6.281403 -1.017631 -0.000222 0.000075 0.000058 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 15 -31.93430799 -2.9D-06 0.00016 0.00004 0.00768 0.02617 161.1 +@ 15 -31.93430929 -3.1D-06 0.00017 0.00004 0.00872 0.02971 87.1 @@ -4217,85 +4217,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91474 -0.00005 - 2 Stretch 1 4 1.92286 0.00005 - 3 Stretch 1 5 2.89747 0.00003 - 4 Stretch 1 6 2.60658 0.00006 - 5 Stretch 1 7 2.88908 -0.00007 - 6 Stretch 2 6 1.91371 0.00016 - 7 Stretch 2 7 1.86351 -0.00006 - 8 Stretch 3 8 0.77485 -0.00016 - 9 Stretch 4 5 1.86573 0.00000 - 10 Stretch 4 6 1.90130 -0.00001 - 11 Stretch 6 8 2.14247 0.00000 - 12 Bend 1 2 6 85.81974 -0.00001 - 13 Bend 1 2 7 99.74472 0.00001 - 14 Bend 1 4 5 99.76517 -0.00001 - 15 Bend 1 4 6 85.93704 0.00003 - 16 Bend 1 5 4 40.84539 0.00002 - 17 Bend 1 6 8 161.69922 -0.00000 - 18 Bend 1 6 2 47.10673 -0.00005 - 19 Bend 1 6 4 47.37825 0.00000 - 20 Bend 1 7 2 40.78239 -0.00000 - 21 Bend 2 1 4 91.34248 0.00003 - 22 Bend 2 1 5 100.57246 0.00002 - 23 Bend 2 1 6 47.07353 0.00006 - 24 Bend 2 1 7 39.47289 -0.00001 - 25 Bend 2 6 8 142.96479 0.00005 - 26 Bend 2 6 4 92.03896 -0.00005 - 27 Bend 3 8 6 80.21150 0.00006 - 28 Bend 4 1 5 39.38944 -0.00001 - 29 Bend 4 1 6 46.68471 -0.00003 - 30 Bend 4 1 7 100.65323 0.00003 - 31 Bend 4 6 8 124.73792 -0.00000 - 32 Bend 5 1 6 73.28534 -0.00003 - 33 Bend 5 1 7 83.91876 0.00002 - 34 Bend 5 4 6 121.90326 0.00000 - 35 Bend 6 1 7 73.66842 0.00005 - 36 Bend 6 2 7 121.91795 0.00001 - 37 Torsion 1 2 6 8 156.96985 -0.00003 - 38 Torsion 1 2 6 4 -16.67458 -0.00000 - 39 Torsion 1 4 6 8 -158.74663 0.00000 - 40 Torsion 1 4 6 2 16.59955 -0.00001 - 41 Torsion 1 5 4 6 91.28651 0.00003 - 42 Torsion 1 6 8 3 125.46264 -0.00002 - 43 Torsion 1 6 2 7 98.88282 0.00001 - 44 Torsion 1 6 4 5 -98.97916 -0.00000 - 45 Torsion 1 7 2 6 -91.13653 0.00000 - 46 Torsion 2 1 4 5 105.10978 -0.00001 - 47 Torsion 2 1 4 6 -16.58423 -0.00002 - 48 Torsion 2 1 5 4 -79.06139 -0.00003 - 49 Torsion 2 1 6 8 -131.37451 0.00000 - 50 Torsion 2 1 6 4 157.06443 -0.00000 - 51 Torsion 2 6 8 3 11.35303 0.00002 - 52 Torsion 2 6 1 4 -157.06443 0.00000 - 53 Torsion 2 6 1 5 -122.74756 0.00000 - 54 Torsion 2 6 1 7 -34.31027 0.00002 - 55 Torsion 2 6 4 5 -82.37960 -0.00002 - 56 Torsion 2 7 1 4 78.99402 0.00001 - 57 Torsion 2 7 1 5 114.81047 -0.00000 - 58 Torsion 2 7 1 6 40.48525 0.00003 - 59 Torsion 3 8 6 4 -176.38375 -0.00001 - 60 Torsion 4 1 2 6 16.47617 -0.00001 - 61 Torsion 4 1 2 7 -105.21383 -0.00001 - 62 Torsion 4 1 6 8 71.56107 0.00001 - 63 Torsion 4 5 1 6 -40.27013 0.00002 - 64 Torsion 4 5 1 7 -115.00597 -0.00002 - 65 Torsion 4 6 1 5 34.31687 -0.00000 - 66 Torsion 4 6 1 7 122.75416 0.00002 - 67 Torsion 4 6 2 7 82.20824 0.00000 - 68 Torsion 5 1 2 6 55.02851 -0.00001 - 69 Torsion 5 1 2 7 -66.66148 -0.00001 - 70 Torsion 5 1 4 6 -121.69401 -0.00001 - 71 Torsion 5 1 6 8 105.87794 0.00000 - 72 Torsion 5 4 1 6 121.69401 0.00001 - 73 Torsion 5 4 1 7 66.48688 -0.00001 - 74 Torsion 5 4 6 8 102.27422 -0.00000 - 75 Torsion 6 1 2 7 -121.69000 -0.00001 - 76 Torsion 6 2 1 7 121.69000 0.00001 - 77 Torsion 6 4 1 7 -55.20713 -0.00001 - 78 Torsion 7 1 6 8 -165.68477 0.00002 - 79 Torsion 7 2 6 8 -104.14733 -0.00002 + 1 Stretch 1 2 1.91475 -0.00005 + 2 Stretch 1 4 1.92280 0.00005 + 3 Stretch 1 5 2.89778 0.00003 + 4 Stretch 1 6 2.60647 0.00006 + 5 Stretch 1 7 2.88949 -0.00007 + 6 Stretch 2 6 1.91352 0.00016 + 7 Stretch 2 7 1.86363 -0.00006 + 8 Stretch 3 8 0.77483 -0.00017 + 9 Stretch 4 5 1.86582 0.00000 + 10 Stretch 4 6 1.90135 -0.00001 + 11 Stretch 6 8 2.14254 0.00001 + 12 Bend 1 2 6 85.81987 -0.00001 + 13 Bend 1 2 7 99.75914 0.00001 + 14 Bend 1 4 5 99.77892 -0.00001 + 15 Bend 1 4 6 85.93259 0.00003 + 16 Bend 1 5 4 40.83644 0.00002 + 17 Bend 1 6 8 161.69287 -0.00000 + 18 Bend 1 6 2 47.10997 -0.00005 + 19 Bend 1 6 4 47.37879 0.00000 + 20 Bend 1 7 2 40.77366 -0.00000 + 21 Bend 2 1 4 91.34103 0.00003 + 22 Bend 2 1 5 100.54702 0.00001 + 23 Bend 2 1 6 47.07016 0.00006 + 24 Bend 2 1 7 39.46721 -0.00001 + 25 Bend 2 6 8 142.98435 0.00005 + 26 Bend 2 6 4 92.04059 -0.00005 + 27 Bend 3 8 6 80.20735 0.00006 + 28 Bend 4 1 5 39.38463 -0.00001 + 29 Bend 4 1 6 46.68862 -0.00003 + 30 Bend 4 1 7 100.62226 0.00003 + 31 Bend 4 6 8 124.71802 -0.00000 + 32 Bend 5 1 6 73.27184 -0.00003 + 33 Bend 5 1 7 83.87419 0.00002 + 34 Bend 5 4 6 121.87228 0.00000 + 35 Bend 6 1 7 73.64546 0.00005 + 36 Bend 6 2 7 121.87982 0.00001 + 37 Torsion 1 2 6 8 156.97676 -0.00003 + 38 Torsion 1 2 6 4 -16.68144 -0.00000 + 39 Torsion 1 4 6 8 -158.75234 0.00000 + 40 Torsion 1 4 6 2 16.60713 -0.00001 + 41 Torsion 1 5 4 6 91.28405 0.00002 + 42 Torsion 1 6 8 3 125.26963 -0.00002 + 43 Torsion 1 6 2 7 98.89899 0.00001 + 44 Torsion 1 6 4 5 -98.99180 -0.00000 + 45 Torsion 1 7 2 6 -91.13869 0.00000 + 46 Torsion 2 1 4 5 105.07223 -0.00001 + 47 Torsion 2 1 4 6 -16.58995 -0.00002 + 48 Torsion 2 1 5 4 -79.08946 -0.00003 + 49 Torsion 2 1 6 8 -131.44413 0.00000 + 50 Torsion 2 1 6 4 157.05497 -0.00000 + 51 Torsion 2 6 8 3 11.08764 0.00002 + 52 Torsion 2 6 1 4 -157.05497 0.00000 + 53 Torsion 2 6 1 5 -122.72591 0.00000 + 54 Torsion 2 6 1 7 -34.32631 0.00002 + 55 Torsion 2 6 4 5 -82.38466 -0.00002 + 56 Torsion 2 7 1 4 79.02867 0.00001 + 57 Torsion 2 7 1 5 114.83259 0.00000 + 58 Torsion 2 7 1 6 40.50854 0.00003 + 59 Torsion 3 8 6 4 -176.63046 -0.00001 + 60 Torsion 4 1 2 6 16.48386 -0.00001 + 61 Torsion 4 1 2 7 -105.16775 -0.00001 + 62 Torsion 4 1 6 8 71.50091 0.00001 + 63 Torsion 4 5 1 6 -40.29334 0.00002 + 64 Torsion 4 5 1 7 -115.01818 -0.00002 + 65 Torsion 4 6 1 5 34.32906 -0.00000 + 66 Torsion 4 6 1 7 122.72866 0.00001 + 67 Torsion 4 6 2 7 82.21756 0.00000 + 68 Torsion 5 1 2 6 55.03583 -0.00001 + 69 Torsion 5 1 2 7 -66.61578 -0.00001 + 70 Torsion 5 1 4 6 -121.66218 -0.00001 + 71 Torsion 5 1 6 8 105.82996 0.00000 + 72 Torsion 5 4 1 6 121.66218 0.00001 + 73 Torsion 5 4 1 7 66.44950 -0.00001 + 74 Torsion 5 4 6 8 102.25587 -0.00000 + 75 Torsion 6 1 2 7 -121.65161 -0.00001 + 76 Torsion 6 2 1 7 121.65161 0.00001 + 77 Torsion 6 4 1 7 -55.21268 -0.00001 + 78 Torsion 7 1 6 8 -165.77044 0.00002 + 79 Torsion 7 2 6 8 -104.12424 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4312,39 +4312,39 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 161.2 - Time prior to 1st pass: 161.3 + Time after variat. SCF: 87.2 + Time prior to 1st pass: 87.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343089375 -5.19D+01 1.85D-04 9.27D-06 162.2 - 1.25D-04 9.18D-06 - d= 0,ls=0.0,diis 2 -31.9343135730 -4.64D-06 9.06D-05 3.27D-07 163.1 - 1.70D-05 1.97D-07 - d= 0,ls=0.0,diis 3 -31.9343130769 4.96D-07 6.04D-05 5.77D-07 164.0 - 1.01D-05 3.17D-07 - d= 0,ls=0.0,diis 4 -31.9343140693 -9.92D-07 7.90D-06 8.71D-09 164.9 - 1.70D-06 5.13D-09 - d= 0,ls=0.0,diis 5 -31.9343140832 -1.38D-08 9.98D-07 2.89D-10 165.8 - 3.48D-07 2.22D-10 - d= 0,ls=0.0,diis 6 -31.9343140835 -3.44D-10 4.23D-07 2.25D-11 166.7 - 7.80D-08 1.47D-11 + d= 0,ls=0.0,diis 1 -31.9343105093 -5.19D+01 1.73D-04 8.00D-06 87.8 + 1.17D-04 7.92D-06 + d= 0,ls=0.0,diis 2 -31.9343145141 -4.00D-06 8.54D-05 2.90D-07 88.3 + 1.60D-05 1.75D-07 + d= 0,ls=0.0,diis 3 -31.9343140726 4.42D-07 5.68D-05 5.13D-07 88.8 + 9.48D-06 2.82D-07 + d= 0,ls=0.0,diis 4 -31.9343149548 -8.82D-07 7.32D-06 7.51D-09 89.3 + 1.59D-06 4.45D-09 + d= 0,ls=0.0,diis 5 -31.9343149667 -1.19D-08 9.29D-07 2.54D-10 89.7 + 3.26D-07 1.96D-10 + d= 0,ls=0.0,diis 6 -31.9343149670 -3.01D-10 3.96D-07 1.95D-11 90.2 + 7.29D-08 1.27D-11 - Total DFT energy = -31.934314083523 - One electron energy = -78.879548173503 - Coulomb energy = 35.350832885347 - Exchange-Corr. energy = -8.392683716841 - Nuclear repulsion energy = 19.987084921475 + Total DFT energy = -31.934314966965 + One electron energy = -78.879997229846 + Coulomb energy = 35.351038669358 + Exchange-Corr. energy = -8.392684780067 + Nuclear repulsion energy = 19.987328373589 - Numeric. integr. density = 14.999992231909 + Numeric. integr. density = 14.999992222909 - Total iterative time = 5.5s + Total iterative time = 3.0s @@ -4354,8 +4354,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-9.8D-06 hess= 3.7D-06 energy= -31.934314 mode=downhill - new step= 1.32 predicted energy= -31.934314 + step= 1.00 grad=-8.9D-06 hess= 3.3D-06 energy= -31.934315 mode=downhill + new step= 1.37 predicted energy= -31.934315 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4377,14 +4377,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10125582 0.93377634 1.42224156 - 2 h 1.0000 -1.36291022 0.14950433 0.46202924 - 3 h 1.0000 -0.82647091 -3.19338513 -0.61637874 - 4 h 1.0000 1.35594902 -0.20714773 0.51600318 - 5 li 3.0000 2.10973977 1.03114381 -0.66084476 - 6 li 3.0000 -0.15546326 -1.25927356 0.04108268 - 7 li 3.0000 -1.71989231 1.53001881 -0.74260964 - 8 h 1.0000 -0.06463496 -3.32061496 -0.55907424 + 1 li 3.0000 0.10112504 0.93335721 1.42275962 + 2 h 1.0000 -1.36295634 0.14980429 0.46208766 + 3 h 1.0000 -0.82639733 -3.19386384 -0.61549329 + 4 h 1.0000 1.35579017 -0.20718038 0.51613183 + 5 li 3.0000 2.10924045 1.03108907 -0.66113094 + 6 li 3.0000 -0.15559905 -1.25909323 0.04068393 + 7 li 3.0000 -1.71927918 1.53028275 -0.74289971 + 8 h 1.0000 -0.06435079 -3.32037393 -0.55968982 Atomic Mass ----------- @@ -4393,13 +4393,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9887510091 + Effective nuclear repulsion energy (a.u.) 19.9890752698 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2057023883 0.2557795667 -0.0336579242 + 0.2051250191 0.2556676327 -0.0353849434 NWChem DFT Module @@ -4408,37 +4408,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 166.9 - Time prior to 1st pass: 166.9 + Time after variat. SCF: 90.4 + Time prior to 1st pass: 90.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343138612 -5.19D+01 5.95D-05 9.58D-07 167.9 - 4.04D-05 9.49D-07 - d= 0,ls=0.0,diis 2 -31.9343143394 -4.78D-07 2.83D-05 3.22D-08 168.8 - 5.40D-06 1.98D-08 - d= 0,ls=0.0,diis 3 -31.9343142903 4.91D-08 1.89D-05 5.70D-08 169.6 - 3.19D-06 3.19D-08 - d= 0,ls=0.0,diis 4 -31.9343143880 -9.77D-08 2.48D-06 8.49D-10 170.5 - 5.36D-07 5.05D-10 - d= 0,ls=0.0,diis 5 -31.9343143894 -1.35D-09 3.26D-07 3.09D-11 171.4 - 1.15D-07 2.33D-11 + d= 0,ls=0.0,diis 1 -31.9343147248 -5.19D+01 6.38D-05 1.09D-06 90.9 + 4.34D-05 1.08D-06 + d= 0,ls=0.0,diis 2 -31.9343152687 -5.44D-07 3.08D-05 3.78D-08 91.4 + 5.84D-06 2.32D-08 + d= 0,ls=0.0,diis 3 -31.9343152110 5.77D-08 2.05D-05 6.70D-08 91.9 + 3.45D-06 3.74D-08 + d= 0,ls=0.0,diis 4 -31.9343153259 -1.15D-07 2.64D-06 9.70D-10 92.4 + 5.78D-07 5.81D-10 + d= 0,ls=0.0,diis 5 -31.9343153275 -1.54D-09 3.48D-07 3.56D-11 92.9 + 1.23D-07 2.71D-11 - Total DFT energy = -31.934314389392 - One electron energy = -78.882896150970 - Coulomb energy = 35.352585066685 - Exchange-Corr. energy = -8.392754314234 - Nuclear repulsion energy = 19.988751009127 + Total DFT energy = -31.934315327456 + One electron energy = -78.883514227450 + Coulomb energy = 35.352884000141 + Exchange-Corr. energy = -8.392760369952 + Nuclear repulsion energy = 19.989075269804 - Numeric. integr. density = 14.999992334205 + Numeric. integr. density = 14.999992324301 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -4455,20 +4455,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.191346 1.764581 2.687647 -0.000102 0.000041 0.000004 - 2 h -2.575527 0.282522 0.873109 0.000096 -0.000093 0.000070 - 3 h -1.561804 -6.034623 -1.164787 0.000374 -0.000101 0.000044 - 4 h 2.562372 -0.391452 0.975105 -0.000069 -0.000110 -0.000001 - 5 li 3.986830 1.948579 -1.248816 0.000044 0.000077 -0.000015 - 6 li -0.293783 -2.379682 0.077635 0.000037 0.000150 -0.000133 - 7 li -3.250125 2.891316 -1.403329 0.000041 0.000013 0.000010 - 8 h -0.122142 -6.275052 -1.056497 -0.000421 0.000024 0.000020 + 1 li 0.191099 1.763789 2.688626 -0.000104 0.000039 0.000006 + 2 h -2.575614 0.283089 0.873219 0.000097 -0.000089 0.000073 + 3 h -1.561665 -6.035528 -1.163114 0.000387 -0.000106 0.000044 + 4 h 2.562072 -0.391514 0.975348 -0.000071 -0.000111 0.000002 + 5 li 3.985887 1.948476 -1.249356 0.000045 0.000077 -0.000018 + 6 li -0.294040 -2.379341 0.076881 0.000040 0.000150 -0.000135 + 7 li -3.248967 2.891815 -1.403877 0.000040 0.000014 0.000009 + 8 h -0.121605 -6.274597 -1.057660 -0.000435 0.000026 0.000020 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 16 -31.93431439 -6.4D-06 0.00039 0.00005 0.01334 0.04161 174.0 +@ 16 -31.93431533 -6.0D-06 0.00040 0.00005 0.01284 0.04006 94.2 @@ -4480,85 +4480,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91856 -0.00003 - 2 Stretch 1 4 1.92282 -0.00000 - 3 Stretch 1 5 2.89530 0.00002 - 4 Stretch 1 6 2.60441 -0.00001 - 5 Stretch 1 7 2.89114 -0.00003 - 6 Stretch 2 6 1.90257 -0.00004 - 7 Stretch 2 7 1.86666 0.00001 - 8 Stretch 3 8 0.77451 -0.00039 - 9 Stretch 4 5 1.86723 0.00005 + 1 Stretch 1 2 1.91843 -0.00003 + 2 Stretch 1 4 1.92275 -0.00000 + 3 Stretch 1 5 2.89563 0.00003 + 4 Stretch 1 6 2.60440 -0.00001 + 5 Stretch 1 7 2.89141 -0.00003 + 6 Stretch 2 6 1.90270 -0.00004 + 7 Stretch 2 7 1.86673 0.00001 + 8 Stretch 3 8 0.77449 -0.00040 + 9 Stretch 4 5 1.86734 0.00005 10 Stretch 4 6 1.90181 -0.00002 - 11 Stretch 6 8 2.14885 0.00005 - 12 Bend 1 2 6 85.93368 0.00002 - 13 Bend 1 2 7 99.59097 -0.00001 - 14 Bend 1 4 5 99.61178 -0.00001 - 15 Bend 1 4 6 85.83532 -0.00000 - 16 Bend 1 5 4 40.90411 -0.00001 - 17 Bend 1 6 8 162.12066 -0.00001 - 18 Bend 1 6 2 47.29054 -0.00001 - 19 Bend 1 6 4 47.42079 0.00000 - 20 Bend 1 7 2 40.86850 -0.00000 - 21 Bend 2 1 4 91.11993 -0.00002 - 22 Bend 2 1 5 100.54857 -0.00000 - 23 Bend 2 1 6 46.77578 -0.00002 - 24 Bend 2 1 7 39.54053 0.00002 - 25 Bend 2 6 8 143.02745 0.00001 - 26 Bend 2 6 4 92.26216 -0.00000 - 27 Bend 3 8 6 79.71795 0.00002 - 28 Bend 4 1 5 39.48410 0.00002 - 29 Bend 4 1 6 46.74389 -0.00000 - 30 Bend 4 1 7 100.39842 -0.00001 - 31 Bend 4 6 8 124.53062 -0.00001 - 32 Bend 5 1 6 73.45012 0.00001 - 33 Bend 5 1 7 83.75972 -0.00001 - 34 Bend 5 4 6 122.02692 0.00001 - 35 Bend 6 1 7 73.40964 -0.00000 - 36 Bend 6 2 7 121.74932 -0.00000 - 37 Torsion 1 2 6 8 158.01949 -0.00002 - 38 Torsion 1 2 6 4 -16.66742 0.00000 - 39 Torsion 1 4 6 8 -159.49223 0.00001 - 40 Torsion 1 4 6 2 16.63155 -0.00001 - 41 Torsion 1 5 4 6 91.09160 -0.00000 - 42 Torsion 1 6 8 3 123.73062 -0.00002 - 43 Torsion 1 6 2 7 98.76817 -0.00000 - 44 Torsion 1 6 4 5 -98.73825 0.00001 - 45 Torsion 1 7 2 6 -91.14544 -0.00002 - 46 Torsion 2 1 4 5 105.32136 0.00002 - 47 Torsion 2 1 4 6 -16.47899 0.00001 - 48 Torsion 2 1 5 4 -78.76933 0.00002 - 49 Torsion 2 1 6 8 -132.84230 0.00001 - 50 Torsion 2 1 6 4 157.09461 0.00001 - 51 Torsion 2 6 8 3 7.34517 0.00001 - 52 Torsion 2 6 1 4 -157.09461 -0.00001 - 53 Torsion 2 6 1 5 -122.77770 0.00000 - 54 Torsion 2 6 1 7 -34.48471 -0.00001 - 55 Torsion 2 6 4 5 -82.10670 0.00000 - 56 Torsion 2 7 1 4 78.98443 -0.00001 - 57 Torsion 2 7 1 5 114.94403 0.00000 - 58 Torsion 2 7 1 6 40.39522 -0.00001 - 59 Torsion 3 8 6 4 -179.10349 -0.00002 - 60 Torsion 4 1 2 6 16.47013 -0.00000 - 61 Torsion 4 1 2 7 -105.06341 -0.00000 - 62 Torsion 4 1 6 8 70.06309 0.00000 - 63 Torsion 4 5 1 6 -40.21995 0.00001 - 64 Torsion 4 5 1 7 -114.72526 0.00001 - 65 Torsion 4 6 1 5 34.31692 0.00001 - 66 Torsion 4 6 1 7 122.60990 -0.00001 - 67 Torsion 4 6 2 7 82.10075 0.00000 - 68 Torsion 5 1 2 6 55.06481 0.00001 - 69 Torsion 5 1 2 7 -66.46872 0.00001 - 70 Torsion 5 1 4 6 -121.80036 -0.00001 - 71 Torsion 5 1 6 8 104.38001 0.00001 - 72 Torsion 5 4 1 6 121.80036 0.00001 - 73 Torsion 5 4 1 7 66.63817 0.00000 - 74 Torsion 5 4 6 8 101.76953 0.00002 - 75 Torsion 6 1 2 7 -121.53353 0.00000 - 76 Torsion 6 2 1 7 121.53353 -0.00000 - 77 Torsion 6 4 1 7 -55.16219 -0.00000 - 78 Torsion 7 1 6 8 -167.32701 -0.00000 - 79 Torsion 7 2 6 8 -103.21235 -0.00002 + 11 Stretch 6 8 2.14887 0.00006 + 12 Bend 1 2 6 85.93285 0.00002 + 13 Bend 1 2 7 99.60607 -0.00001 + 14 Bend 1 4 5 99.62594 -0.00001 + 15 Bend 1 4 6 85.83651 -0.00000 + 16 Bend 1 5 4 40.89464 -0.00001 + 17 Bend 1 6 8 162.09932 -0.00001 + 18 Bend 1 6 2 47.28675 -0.00001 + 19 Bend 1 6 4 47.41924 0.00000 + 20 Bend 1 7 2 40.85822 -0.00000 + 21 Bend 2 1 4 91.12292 -0.00002 + 22 Bend 2 1 5 100.52472 -0.00000 + 23 Bend 2 1 6 46.78039 -0.00001 + 24 Bend 2 1 7 39.53571 0.00002 + 25 Bend 2 6 8 143.04532 0.00001 + 26 Bend 2 6 4 92.25522 -0.00000 + 27 Bend 3 8 6 79.72699 0.00003 + 28 Bend 4 1 5 39.47943 0.00002 + 29 Bend 4 1 6 46.74426 -0.00000 + 30 Bend 4 1 7 100.37668 -0.00001 + 31 Bend 4 6 8 124.51816 -0.00001 + 32 Bend 5 1 6 73.43322 0.00001 + 33 Bend 5 1 7 83.72061 -0.00001 + 34 Bend 5 4 6 121.99375 0.00001 + 35 Bend 6 1 7 73.39704 -0.00000 + 36 Bend 6 2 7 121.71870 -0.00000 + 37 Torsion 1 2 6 8 157.98982 -0.00002 + 38 Torsion 1 2 6 4 -16.67304 0.00000 + 39 Torsion 1 4 6 8 -159.47192 0.00001 + 40 Torsion 1 4 6 2 16.63654 -0.00001 + 41 Torsion 1 5 4 6 91.09589 -0.00000 + 42 Torsion 1 6 8 3 123.61216 -0.00002 + 43 Torsion 1 6 2 7 98.78470 0.00000 + 44 Torsion 1 6 4 5 -98.75493 0.00001 + 45 Torsion 1 7 2 6 -91.14830 -0.00002 + 46 Torsion 2 1 4 5 105.28083 0.00002 + 47 Torsion 2 1 4 6 -16.48635 0.00001 + 48 Torsion 2 1 5 4 -78.80260 0.00002 + 49 Torsion 2 1 6 8 -132.86001 0.00001 + 50 Torsion 2 1 6 4 157.08596 0.00001 + 51 Torsion 2 6 8 3 7.23442 0.00001 + 52 Torsion 2 6 1 4 -157.08596 -0.00001 + 53 Torsion 2 6 1 5 -122.75545 0.00000 + 54 Torsion 2 6 1 7 -34.49629 -0.00001 + 55 Torsion 2 6 4 5 -82.11840 0.00000 + 56 Torsion 2 7 1 4 79.01486 -0.00001 + 57 Torsion 2 7 1 5 114.96071 0.00000 + 58 Torsion 2 7 1 6 40.41823 -0.00001 + 59 Torsion 3 8 6 4 -179.24253 -0.00002 + 60 Torsion 4 1 2 6 16.47630 -0.00001 + 61 Torsion 4 1 2 7 -105.02636 -0.00000 + 62 Torsion 4 1 6 8 70.05402 0.00000 + 63 Torsion 4 5 1 6 -40.24189 0.00001 + 64 Torsion 4 5 1 7 -114.74545 0.00001 + 65 Torsion 4 6 1 5 34.33051 0.00001 + 66 Torsion 4 6 1 7 122.58967 -0.00001 + 67 Torsion 4 6 2 7 82.11166 0.00000 + 68 Torsion 5 1 2 6 55.07176 0.00001 + 69 Torsion 5 1 2 7 -66.43089 0.00001 + 70 Torsion 5 1 4 6 -121.76718 -0.00001 + 71 Torsion 5 1 6 8 104.38453 0.00001 + 72 Torsion 5 4 1 6 121.76718 0.00001 + 73 Torsion 5 4 1 7 66.59752 0.00000 + 74 Torsion 5 4 6 8 101.77315 0.00002 + 75 Torsion 6 1 2 7 -121.50266 0.00000 + 76 Torsion 6 2 1 7 121.50266 -0.00000 + 77 Torsion 6 4 1 7 -55.16965 -0.00001 + 78 Torsion 7 1 6 8 -167.35631 -0.00000 + 79 Torsion 7 2 6 8 -103.22548 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4575,37 +4575,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 174.1 - Time prior to 1st pass: 174.1 + Time after variat. SCF: 94.2 + Time prior to 1st pass: 94.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343142059 -5.19D+01 4.59D-05 1.97D-06 175.0 - 2.62D-05 2.01D-06 - d= 0,ls=0.0,diis 2 -31.9343152176 -1.01D-06 2.35D-05 1.95D-08 175.9 - 4.17D-06 1.23D-08 - d= 0,ls=0.0,diis 3 -31.9343151928 2.48D-08 1.53D-05 3.10D-08 176.8 - 2.73D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9343152430 -5.02D-08 2.27D-06 8.32D-10 177.7 - 4.74D-07 4.89D-10 - d= 0,ls=0.0,diis 5 -31.9343152444 -1.41D-09 3.82D-07 3.57D-11 178.6 - 9.10D-08 2.26D-11 + d= 0,ls=0.0,diis 1 -31.9343150956 -5.19D+01 4.78D-05 2.17D-06 94.8 + 2.75D-05 2.23D-06 + d= 0,ls=0.0,diis 2 -31.9343162144 -1.12D-06 2.40D-05 2.05D-08 95.3 + 4.28D-06 1.30D-08 + d= 0,ls=0.0,diis 3 -31.9343161893 2.51D-08 1.57D-05 3.20D-08 95.8 + 2.80D-06 1.89D-08 + d= 0,ls=0.0,diis 4 -31.9343162410 -5.17D-08 2.40D-06 9.29D-10 96.3 + 4.96D-07 5.42D-10 + d= 0,ls=0.0,diis 5 -31.9343162425 -1.58D-09 4.05D-07 3.90D-11 96.7 + 9.49D-08 2.44D-11 - Total DFT energy = -31.934315244420 - One electron energy = -78.887190986908 - Coulomb energy = 35.354635812536 - Exchange-Corr. energy = -8.392686757261 - Nuclear repulsion energy = 19.990926687214 + Total DFT energy = -31.934316242527 + One electron energy = -78.888125719696 + Coulomb energy = 35.355089445474 + Exchange-Corr. energy = -8.392694091878 + Nuclear repulsion energy = 19.991414123572 - Numeric. integr. density = 14.999992760208 + Numeric. integr. density = 14.999992772056 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -4615,8 +4615,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.1D-06 hess= 2.6D-07 energy= -31.934315 mode=accept - new step= 1.00 predicted energy= -31.934315 + step= 1.00 grad=-1.2D-06 hess= 2.7D-07 energy= -31.934316 mode=accept + new step= 1.00 predicted energy= -31.934316 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4638,14 +4638,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10176675 0.93432764 1.42207520 - 2 h 1.0000 -1.36275433 0.14870538 0.46321136 - 3 h 1.0000 -0.82580841 -3.18810720 -0.62491427 - 4 h 1.0000 1.35663684 -0.20677437 0.51663416 - 5 li 3.0000 2.10909833 1.02981146 -0.66242502 - 6 li 3.0000 -0.15457038 -1.26009062 0.04322920 - 7 li 3.0000 -1.72091140 1.52746233 -0.74288395 - 8 h 1.0000 -0.06588444 -3.32131270 -0.55247739 + 1 li 3.0000 0.10167198 0.93394047 1.42257790 + 2 h 1.0000 -1.36277723 0.14892127 0.46332645 + 3 h 1.0000 -0.82573201 -3.18829332 -0.62446239 + 4 h 1.0000 1.35652122 -0.20678512 0.51677885 + 5 li 3.0000 2.10857629 1.02973691 -0.66277005 + 6 li 3.0000 -0.15466471 -1.25994802 0.04294421 + 7 li 3.0000 -1.72033890 1.52755998 -0.74319668 + 8 h 1.0000 -0.06568369 -3.32111025 -0.55274899 Atomic Mass ----------- @@ -4654,13 +4654,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9909266872 + Effective nuclear repulsion energy (a.u.) 19.9914141236 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2047321008 0.2400774892 -0.0331833059 + 0.2042081486 0.2392404335 -0.0348464686 NWChem DFT Module @@ -4671,7 +4671,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934315244420 + Total DFT energy = -31.934316242527 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4681,20 +4681,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.192311 1.765623 2.687332 -0.000095 0.000034 0.000007 - 2 h -2.575232 0.281012 0.875343 0.000081 -0.000086 0.000062 - 3 h -1.560552 -6.024649 -1.180917 0.000120 -0.000030 0.000029 - 4 h 2.563672 -0.390747 0.976297 -0.000057 -0.000095 -0.000005 - 5 li 3.985618 1.946061 -1.251802 0.000038 0.000065 -0.000010 - 6 li -0.292096 -2.381226 0.081691 0.000038 0.000113 -0.000138 - 7 li -3.252051 2.886485 -1.403847 0.000038 0.000010 0.000011 - 8 h -0.124504 -6.276371 -1.044031 -0.000163 -0.000013 0.000042 + 1 li 0.192132 1.764892 2.688282 -0.000096 0.000033 0.000009 + 2 h -2.575276 0.281420 0.875560 0.000082 -0.000083 0.000065 + 3 h -1.560407 -6.025001 -1.180063 0.000128 -0.000032 0.000030 + 4 h 2.563453 -0.390767 0.976570 -0.000059 -0.000096 -0.000003 + 5 li 3.984631 1.945921 -1.252454 0.000039 0.000065 -0.000013 + 6 li -0.292274 -2.380957 0.081153 0.000040 0.000113 -0.000139 + 7 li -3.250969 2.886670 -1.404438 0.000037 0.000011 0.000009 + 8 h -0.124124 -6.275988 -1.044544 -0.000170 -0.000011 0.000041 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 17 -31.93431524 -8.6D-07 0.00013 0.00002 0.00501 0.01612 181.1 +@ 17 -31.93431624 -9.2D-07 0.00014 0.00002 0.00527 0.01694 98.1 @@ -4706,85 +4706,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91871 -0.00003 - 2 Stretch 1 4 1.92266 -0.00000 - 3 Stretch 1 5 2.89545 0.00002 - 4 Stretch 1 6 2.60430 -0.00001 - 5 Stretch 1 7 2.89154 -0.00003 - 6 Stretch 2 6 1.90284 -0.00004 - 7 Stretch 2 7 1.86652 0.00001 - 8 Stretch 3 8 0.77490 -0.00013 - 9 Stretch 4 5 1.86696 0.00004 - 10 Stretch 4 6 1.90193 -0.00001 - 11 Stretch 6 8 2.14741 0.00002 - 12 Bend 1 2 6 85.91751 0.00002 - 13 Bend 1 2 7 99.60934 -0.00001 - 14 Bend 1 4 5 99.63429 -0.00001 - 15 Bend 1 4 6 85.83186 -0.00000 - 16 Bend 1 5 4 40.89415 -0.00001 - 17 Bend 1 6 8 162.10133 -0.00001 - 18 Bend 1 6 2 47.29675 -0.00001 - 19 Bend 1 6 4 47.41815 0.00000 - 20 Bend 1 7 2 40.86271 -0.00000 - 21 Bend 2 1 4 91.13563 -0.00001 - 22 Bend 2 1 5 100.53805 -0.00000 - 23 Bend 2 1 6 46.78574 -0.00001 - 24 Bend 2 1 7 39.52795 0.00001 - 25 Bend 2 6 8 142.94902 0.00001 - 26 Bend 2 6 4 92.26589 -0.00000 - 27 Bend 3 8 6 79.65533 0.00000 - 28 Bend 4 1 5 39.47156 0.00001 - 29 Bend 4 1 6 46.74999 -0.00000 - 30 Bend 4 1 7 100.40230 -0.00001 - 31 Bend 4 6 8 124.59841 -0.00001 - 32 Bend 5 1 6 73.43291 0.00001 - 33 Bend 5 1 7 83.75478 -0.00001 - 34 Bend 5 4 6 121.99662 0.00001 - 35 Bend 6 1 7 73.40463 -0.00000 - 36 Bend 6 2 7 121.74272 -0.00000 - 37 Torsion 1 2 6 8 157.92735 -0.00002 - 38 Torsion 1 2 6 4 -16.66568 0.00000 - 39 Torsion 1 4 6 8 -159.41273 0.00001 - 40 Torsion 1 4 6 2 16.63225 -0.00001 - 41 Torsion 1 5 4 6 91.09612 -0.00000 - 42 Torsion 1 6 8 3 124.68529 -0.00001 - 43 Torsion 1 6 2 7 98.77969 -0.00000 - 44 Torsion 1 6 4 5 -98.76197 0.00001 - 45 Torsion 1 7 2 6 -91.13645 -0.00002 - 46 Torsion 2 1 4 5 105.28872 0.00001 - 47 Torsion 2 1 4 6 -16.48081 0.00001 - 48 Torsion 2 1 5 4 -78.80295 0.00002 - 49 Torsion 2 1 6 8 -132.54762 0.00001 - 50 Torsion 2 1 6 4 157.09611 0.00000 - 51 Torsion 2 6 8 3 8.65245 0.00001 - 52 Torsion 2 6 1 4 -157.09611 -0.00000 - 53 Torsion 2 6 1 5 -122.77305 0.00000 - 54 Torsion 2 6 1 7 -34.47899 -0.00001 - 55 Torsion 2 6 4 5 -82.12972 0.00000 - 56 Torsion 2 7 1 4 78.99973 -0.00001 - 57 Torsion 2 7 1 5 114.94145 0.00000 - 58 Torsion 2 7 1 6 40.40906 -0.00001 - 59 Torsion 3 8 6 4 -177.91567 -0.00001 - 60 Torsion 4 1 2 6 16.47087 -0.00000 - 61 Torsion 4 1 2 7 -105.05384 -0.00000 - 62 Torsion 4 1 6 8 70.35628 0.00000 - 63 Torsion 4 5 1 6 -40.24530 0.00001 - 64 Torsion 4 5 1 7 -114.74728 0.00001 - 65 Torsion 4 6 1 5 34.32306 0.00001 - 66 Torsion 4 6 1 7 122.61712 -0.00001 - 67 Torsion 4 6 2 7 82.11401 0.00000 - 68 Torsion 5 1 2 6 55.05897 0.00000 - 69 Torsion 5 1 2 7 -66.46574 0.00001 - 70 Torsion 5 1 4 6 -121.76952 -0.00001 - 71 Torsion 5 1 6 8 104.67933 0.00001 - 72 Torsion 5 4 1 6 121.76952 0.00001 - 73 Torsion 5 4 1 7 66.61510 0.00000 - 74 Torsion 5 4 6 8 101.82531 0.00002 - 75 Torsion 6 1 2 7 -121.52471 0.00000 - 76 Torsion 6 2 1 7 121.52471 -0.00000 - 77 Torsion 6 4 1 7 -55.15443 -0.00000 - 78 Torsion 7 1 6 8 -167.02660 -0.00000 - 79 Torsion 7 2 6 8 -103.29297 -0.00002 + 1 Stretch 1 2 1.91860 -0.00003 + 2 Stretch 1 4 1.92260 -0.00000 + 3 Stretch 1 5 2.89578 0.00002 + 4 Stretch 1 6 2.60427 -0.00001 + 5 Stretch 1 7 2.89183 -0.00003 + 6 Stretch 2 6 1.90294 -0.00004 + 7 Stretch 2 7 1.86660 0.00001 + 8 Stretch 3 8 0.77489 -0.00014 + 9 Stretch 4 5 1.86706 0.00004 + 10 Stretch 4 6 1.90193 -0.00002 + 11 Stretch 6 8 2.14736 0.00002 + 12 Bend 1 2 6 85.91664 0.00002 + 13 Bend 1 2 7 99.62418 -0.00001 + 14 Bend 1 4 5 99.64832 -0.00001 + 15 Bend 1 4 6 85.83244 -0.00000 + 16 Bend 1 5 4 40.88476 -0.00001 + 17 Bend 1 6 8 162.07910 -0.00001 + 18 Bend 1 6 2 47.29389 -0.00001 + 19 Bend 1 6 4 47.41668 0.00000 + 20 Bend 1 7 2 40.85278 -0.00000 + 21 Bend 2 1 4 91.13836 -0.00001 + 22 Bend 2 1 5 100.51434 -0.00000 + 23 Bend 2 1 6 46.78947 -0.00001 + 24 Bend 2 1 7 39.52304 0.00001 + 25 Bend 2 6 8 142.96199 0.00001 + 26 Bend 2 6 4 92.25999 -0.00000 + 27 Bend 3 8 6 79.65988 0.00000 + 28 Bend 4 1 5 39.46692 0.00001 + 29 Bend 4 1 6 46.75088 -0.00000 + 30 Bend 4 1 7 100.38004 -0.00001 + 31 Bend 4 6 8 124.58943 -0.00001 + 32 Bend 5 1 6 73.41651 0.00001 + 33 Bend 5 1 7 83.71560 -0.00001 + 34 Bend 5 4 6 121.96362 0.00001 + 35 Bend 6 1 7 73.39099 -0.00000 + 36 Bend 6 2 7 121.71155 -0.00000 + 37 Torsion 1 2 6 8 157.89323 -0.00002 + 38 Torsion 1 2 6 4 -16.67109 0.00000 + 39 Torsion 1 4 6 8 -159.38837 0.00001 + 40 Torsion 1 4 6 2 16.63726 -0.00001 + 41 Torsion 1 5 4 6 91.09961 -0.00000 + 42 Torsion 1 6 8 3 124.61666 -0.00001 + 43 Torsion 1 6 2 7 98.79586 -0.00000 + 44 Torsion 1 6 4 5 -98.77812 0.00001 + 45 Torsion 1 7 2 6 -91.13897 -0.00002 + 46 Torsion 2 1 4 5 105.24873 0.00001 + 47 Torsion 2 1 4 6 -16.48767 0.00001 + 48 Torsion 2 1 5 4 -78.83562 0.00002 + 49 Torsion 2 1 6 8 -132.54967 0.00001 + 50 Torsion 2 1 6 4 157.08781 0.00000 + 51 Torsion 2 6 8 3 8.60975 0.00001 + 52 Torsion 2 6 1 4 -157.08781 -0.00000 + 53 Torsion 2 6 1 5 -122.75127 0.00000 + 54 Torsion 2 6 1 7 -34.49094 -0.00001 + 55 Torsion 2 6 4 5 -82.14086 0.00000 + 56 Torsion 2 7 1 4 79.03036 -0.00001 + 57 Torsion 2 7 1 5 114.95855 0.00000 + 58 Torsion 2 7 1 6 40.43194 -0.00001 + 59 Torsion 3 8 6 4 -177.99261 -0.00001 + 60 Torsion 4 1 2 6 16.47694 -0.00000 + 61 Torsion 4 1 2 7 -105.01631 -0.00000 + 62 Torsion 4 1 6 8 70.36252 0.00000 + 63 Torsion 4 5 1 6 -40.26750 0.00001 + 64 Torsion 4 5 1 7 -114.76667 0.00001 + 65 Torsion 4 6 1 5 34.33654 0.00001 + 66 Torsion 4 6 1 7 122.59687 -0.00001 + 67 Torsion 4 6 2 7 82.12478 0.00000 + 68 Torsion 5 1 2 6 55.06574 0.00000 + 69 Torsion 5 1 2 7 -66.42752 0.00001 + 70 Torsion 5 1 4 6 -121.73641 -0.00001 + 71 Torsion 5 1 6 8 104.69906 0.00001 + 72 Torsion 5 4 1 6 121.73641 0.00001 + 73 Torsion 5 4 1 7 66.57507 0.00000 + 74 Torsion 5 4 6 8 101.83351 0.00002 + 75 Torsion 6 1 2 7 -121.49325 0.00000 + 76 Torsion 6 2 1 7 121.49325 -0.00000 + 77 Torsion 6 4 1 7 -55.16133 -0.00000 + 78 Torsion 7 1 6 8 -167.04061 -0.00000 + 79 Torsion 7 2 6 8 -103.31091 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4801,37 +4801,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 181.2 - Time prior to 1st pass: 181.2 + Time after variat. SCF: 98.1 + Time prior to 1st pass: 98.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343152378 -5.19D+01 3.90D-05 1.28D-06 182.3 - 2.53D-05 1.33D-06 - d= 0,ls=0.0,diis 2 -31.9343159612 -7.23D-07 2.18D-05 1.71D-08 183.2 - 3.80D-06 1.07D-08 - d= 0,ls=0.0,diis 3 -31.9343159451 1.61D-08 1.35D-05 2.40D-08 184.1 - 2.48D-06 1.46D-08 - d= 0,ls=0.0,diis 4 -31.9343159827 -3.76D-08 2.33D-06 8.38D-10 185.0 - 4.75D-07 4.83D-10 - d= 0,ls=0.0,diis 5 -31.9343159841 -1.41D-09 4.74D-07 4.75D-11 185.9 - 9.81D-08 2.89D-11 + d= 0,ls=0.0,diis 1 -31.9343161884 -5.19D+01 3.98D-05 1.37D-06 98.7 + 2.60D-05 1.43D-06 + d= 0,ls=0.0,diis 2 -31.9343169623 -7.74D-07 2.14D-05 1.68D-08 99.2 + 3.77D-06 1.06D-08 + d= 0,ls=0.0,diis 3 -31.9343169477 1.47D-08 1.33D-05 2.28D-08 99.7 + 2.45D-06 1.38D-08 + d= 0,ls=0.0,diis 4 -31.9343169833 -3.57D-08 2.40D-06 8.86D-10 100.2 + 4.85D-07 5.07D-10 + d= 0,ls=0.0,diis 5 -31.9343169848 -1.48D-09 4.88D-07 4.92D-11 100.6 + 9.92D-08 2.96D-11 - Total DFT energy = -31.934315984098 - One electron energy = -78.892188305076 - Coulomb energy = 35.357022979244 - Exchange-Corr. energy = -8.392626918324 - Nuclear repulsion energy = 19.993476260058 + Total DFT energy = -31.934316984795 + One electron energy = -78.893366341544 + Coulomb energy = 35.357596958793 + Exchange-Corr. energy = -8.392637343292 + Nuclear repulsion energy = 19.994089741247 - Numeric. integr. density = 14.999993286663 + Numeric. integr. density = 14.999993309341 - Total iterative time = 4.7s + Total iterative time = 2.5s @@ -4841,8 +4841,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-9.7D-07 hess= 2.3D-07 energy= -31.934316 mode=accept - new step= 1.00 predicted energy= -31.934316 + step= 1.00 grad=-9.8D-07 hess= 2.4D-07 energy= -31.934317 mode=accept + new step= 1.00 predicted energy= -31.934317 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -4864,14 +4864,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10236203 0.93508450 1.42199231 - 2 h 1.0000 -1.36268644 0.14774553 0.46436114 - 3 h 1.0000 -0.82524940 -3.18304528 -0.63186276 - 4 h 1.0000 1.35740577 -0.20635848 0.51756113 - 5 li 3.0000 2.10832323 1.02818208 -0.66398646 - 6 li 3.0000 -0.15384344 -1.26082335 0.04601435 - 7 li 3.0000 -1.72172444 1.52457149 -0.74363769 - 8 h 1.0000 -0.06701434 -3.32133456 -0.54799274 + 1 li 3.0000 0.10229233 0.93471237 1.42247790 + 2 h 1.0000 -1.36268623 0.14788548 0.46450098 + 3 h 1.0000 -0.82517072 -3.18305879 -0.63165541 + 4 h 1.0000 1.35731392 -0.20636280 0.51769213 + 5 li 3.0000 2.10779550 1.02813899 -0.66434482 + 6 li 3.0000 -0.15392395 -1.26070121 0.04578154 + 7 li 3.0000 -1.72116195 1.52456810 -0.74395774 + 8 h 1.0000 -0.06688593 -3.32116023 -0.54804529 Atomic Mass ----------- @@ -4880,13 +4880,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9934762601 + Effective nuclear repulsion energy (a.u.) 19.9940897412 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2037270446 0.2230847122 -0.0317203253 + 0.2032906990 0.2219642568 -0.0333290035 NWChem DFT Module @@ -4897,7 +4897,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934315984098 + Total DFT energy = -31.934316984795 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -4907,20 +4907,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.193436 1.767053 2.687176 -0.000079 0.000027 0.000014 - 2 h -2.575104 0.279199 0.877515 0.000063 -0.000093 0.000049 - 3 h -1.559495 -6.015083 -1.194047 -0.000128 0.000045 0.000007 - 4 h 2.565125 -0.389961 0.978049 -0.000038 -0.000078 -0.000013 - 5 li 3.984153 1.942982 -1.254752 0.000028 0.000050 -0.000000 - 6 li -0.290722 -2.382611 0.086955 0.000030 0.000091 -0.000134 - 7 li -3.253587 2.881022 -1.405271 0.000033 0.000010 0.000007 - 8 h -0.126639 -6.276412 -1.035556 0.000091 -0.000053 0.000071 + 1 li 0.193304 1.766350 2.688093 -0.000080 0.000026 0.000016 + 2 h -2.575104 0.279463 0.877780 0.000064 -0.000092 0.000051 + 3 h -1.559347 -6.015109 -1.193656 -0.000120 0.000043 0.000008 + 4 h 2.564951 -0.389969 0.978296 -0.000040 -0.000079 -0.000011 + 5 li 3.983156 1.942901 -1.255430 0.000029 0.000051 -0.000003 + 6 li -0.290874 -2.382380 0.086515 0.000031 0.000092 -0.000135 + 7 li -3.252524 2.881016 -1.405876 0.000033 0.000010 0.000005 + 8 h -0.126396 -6.276083 -1.035655 0.000083 -0.000052 0.000070 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 18 -31.93431598 -7.4D-07 0.00013 0.00002 0.00430 0.01312 188.5 +@ 18 -31.93431698 -7.4D-07 0.00012 0.00002 0.00445 0.01358 101.9 @@ -4932,85 +4932,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91920 -0.00002 - 2 Stretch 1 4 1.92250 -0.00000 - 3 Stretch 1 5 2.89549 0.00001 - 4 Stretch 1 6 2.60403 -0.00001 - 5 Stretch 1 7 2.89219 -0.00002 - 6 Stretch 2 6 1.90273 -0.00004 - 7 Stretch 2 7 1.86650 0.00001 - 8 Stretch 3 8 0.77529 0.00013 - 9 Stretch 4 5 1.86655 0.00003 - 10 Stretch 4 6 1.90214 -0.00001 - 11 Stretch 6 8 2.14618 -0.00002 - 12 Bend 1 2 6 85.89557 0.00002 - 13 Bend 1 2 7 99.62272 -0.00001 - 14 Bend 1 4 5 99.65608 -0.00000 - 15 Bend 1 4 6 85.81935 -0.00000 - 16 Bend 1 5 4 40.88619 -0.00000 - 17 Bend 1 6 8 162.15332 -0.00001 - 18 Bend 1 6 2 47.31747 -0.00000 - 19 Bend 1 6 4 47.41855 0.00000 - 20 Bend 1 7 2 40.86237 -0.00000 - 21 Bend 2 1 4 91.14743 -0.00001 - 22 Bend 2 1 5 100.51935 -0.00000 - 23 Bend 2 1 6 46.78697 -0.00001 - 24 Bend 2 1 7 39.51491 0.00001 - 25 Bend 2 6 8 142.87257 0.00000 - 26 Bend 2 6 4 92.28510 0.00000 - 27 Bend 3 8 6 79.57916 -0.00002 - 28 Bend 4 1 5 39.45774 0.00001 - 29 Bend 4 1 6 46.76210 -0.00000 - 30 Bend 4 1 7 100.39771 -0.00001 - 31 Bend 4 6 8 124.65958 -0.00001 - 32 Bend 5 1 6 73.41731 0.00001 - 33 Bend 5 1 7 83.73893 -0.00001 - 34 Bend 5 4 6 121.96197 0.00001 - 35 Bend 6 1 7 73.39106 -0.00000 - 36 Bend 6 2 7 121.73469 -0.00000 - 37 Torsion 1 2 6 8 157.98725 -0.00002 - 38 Torsion 1 2 6 4 -16.66946 0.00000 - 39 Torsion 1 4 6 8 -159.44006 0.00001 - 40 Torsion 1 4 6 2 16.64162 -0.00000 - 41 Torsion 1 5 4 6 91.08856 -0.00001 - 42 Torsion 1 6 8 3 125.52574 -0.00001 - 43 Torsion 1 6 2 7 98.78173 -0.00000 - 44 Torsion 1 6 4 5 -98.77911 0.00001 - 45 Torsion 1 7 2 6 -91.11719 -0.00001 - 46 Torsion 2 1 4 5 105.24824 0.00001 - 47 Torsion 2 1 4 6 -16.48462 0.00001 - 48 Torsion 2 1 5 4 -78.84010 0.00002 - 49 Torsion 2 1 6 8 -132.42270 0.00001 - 50 Torsion 2 1 6 4 157.09125 0.00000 - 51 Torsion 2 6 8 3 9.55931 0.00001 - 52 Torsion 2 6 1 4 -157.09125 -0.00000 - 53 Torsion 2 6 1 5 -122.76099 -0.00000 - 54 Torsion 2 6 1 7 -34.47566 -0.00001 - 55 Torsion 2 6 4 5 -82.13749 0.00000 - 56 Torsion 2 7 1 4 79.01925 -0.00001 - 57 Torsion 2 7 1 5 114.94032 0.00000 - 58 Torsion 2 7 1 6 40.41938 -0.00001 - 59 Torsion 3 8 6 4 -176.93606 -0.00001 - 60 Torsion 4 1 2 6 16.47771 -0.00000 - 61 Torsion 4 1 2 7 -105.03573 -0.00000 - 62 Torsion 4 1 6 8 70.48604 0.00001 - 63 Torsion 4 5 1 6 -40.27810 0.00001 - 64 Torsion 4 5 1 7 -114.77082 0.00001 - 65 Torsion 4 6 1 5 34.33026 0.00000 - 66 Torsion 4 6 1 7 122.61559 -0.00001 - 67 Torsion 4 6 2 7 82.11227 -0.00000 - 68 Torsion 5 1 2 6 55.05846 0.00000 - 69 Torsion 5 1 2 7 -66.45498 0.00000 - 70 Torsion 5 1 4 6 -121.73286 -0.00001 - 71 Torsion 5 1 6 8 104.81631 0.00001 - 72 Torsion 5 4 1 6 121.73286 0.00001 - 73 Torsion 5 4 1 7 66.58404 0.00000 - 74 Torsion 5 4 6 8 101.78083 0.00002 - 75 Torsion 6 1 2 7 -121.51344 0.00000 - 76 Torsion 6 2 1 7 121.51344 -0.00000 - 77 Torsion 6 4 1 7 -55.14881 -0.00000 - 78 Torsion 7 1 6 8 -166.89836 -0.00000 - 79 Torsion 7 2 6 8 -103.23102 -0.00002 + 1 Stretch 1 2 1.91911 -0.00002 + 2 Stretch 1 4 1.92244 -0.00000 + 3 Stretch 1 5 2.89579 0.00002 + 4 Stretch 1 6 2.60399 -0.00001 + 5 Stretch 1 7 2.89247 -0.00002 + 6 Stretch 2 6 1.90277 -0.00004 + 7 Stretch 2 7 1.86658 0.00001 + 8 Stretch 3 8 0.77528 0.00012 + 9 Stretch 4 5 1.86666 0.00003 + 10 Stretch 4 6 1.90215 -0.00001 + 11 Stretch 6 8 2.14609 -0.00002 + 12 Bend 1 2 6 85.89542 0.00002 + 13 Bend 1 2 7 99.63616 -0.00001 + 14 Bend 1 4 5 99.66874 -0.00000 + 15 Bend 1 4 6 85.81942 -0.00000 + 16 Bend 1 5 4 40.87745 -0.00001 + 17 Bend 1 6 8 162.12963 -0.00001 + 18 Bend 1 6 2 47.31537 -0.00000 + 19 Bend 1 6 4 47.41728 0.00000 + 20 Bend 1 7 2 40.85326 -0.00000 + 21 Bend 2 1 4 91.14910 -0.00001 + 22 Bend 2 1 5 100.49641 -0.00000 + 23 Bend 2 1 6 46.78920 -0.00001 + 24 Bend 2 1 7 39.51058 0.00001 + 25 Bend 2 6 8 142.88230 0.00000 + 26 Bend 2 6 4 92.28021 0.00000 + 27 Bend 3 8 6 79.58071 -0.00002 + 28 Bend 4 1 5 39.45381 0.00001 + 29 Bend 4 1 6 46.76331 -0.00000 + 30 Bend 4 1 7 100.37477 -0.00001 + 31 Bend 4 6 8 124.65252 -0.00001 + 32 Bend 5 1 6 73.40236 0.00001 + 33 Bend 5 1 7 83.70000 -0.00001 + 34 Bend 5 4 6 121.93067 0.00001 + 35 Bend 6 1 7 73.37657 -0.00000 + 36 Bend 6 2 7 121.70329 -0.00000 + 37 Torsion 1 2 6 8 157.94884 -0.00002 + 38 Torsion 1 2 6 4 -16.67465 0.00000 + 39 Torsion 1 4 6 8 -159.41201 0.00001 + 40 Torsion 1 4 6 2 16.64657 -0.00000 + 41 Torsion 1 5 4 6 91.09089 -0.00001 + 42 Torsion 1 6 8 3 125.48545 -0.00001 + 43 Torsion 1 6 2 7 98.79673 -0.00000 + 44 Torsion 1 6 4 5 -98.79338 0.00001 + 45 Torsion 1 7 2 6 -91.11967 -0.00001 + 46 Torsion 2 1 4 5 105.21058 0.00001 + 47 Torsion 2 1 4 6 -16.49078 0.00001 + 48 Torsion 2 1 5 4 -78.87037 0.00002 + 49 Torsion 2 1 6 8 -132.41336 0.00001 + 50 Torsion 2 1 6 4 157.08336 0.00000 + 51 Torsion 2 6 8 3 9.55901 0.00001 + 52 Torsion 2 6 1 4 -157.08336 -0.00000 + 53 Torsion 2 6 1 5 -122.74002 -0.00000 + 54 Torsion 2 6 1 7 -34.48833 -0.00001 + 55 Torsion 2 6 4 5 -82.14681 0.00000 + 56 Torsion 2 7 1 4 79.04928 -0.00001 + 57 Torsion 2 7 1 5 114.95802 0.00000 + 58 Torsion 2 7 1 6 40.44136 -0.00001 + 59 Torsion 3 8 6 4 -176.97627 -0.00001 + 60 Torsion 4 1 2 6 16.48358 -0.00000 + 61 Torsion 4 1 2 7 -104.99824 -0.00000 + 62 Torsion 4 1 6 8 70.50329 0.00001 + 63 Torsion 4 5 1 6 -40.29934 0.00001 + 64 Torsion 4 5 1 7 -114.78824 0.00001 + 65 Torsion 4 6 1 5 34.34334 0.00000 + 66 Torsion 4 6 1 7 122.59503 -0.00001 + 67 Torsion 4 6 2 7 82.12208 0.00000 + 68 Torsion 5 1 2 6 55.06530 0.00000 + 69 Torsion 5 1 2 7 -66.41652 0.00000 + 70 Torsion 5 1 4 6 -121.70136 -0.00001 + 71 Torsion 5 1 6 8 104.84662 0.00001 + 72 Torsion 5 4 1 6 121.70136 0.00001 + 73 Torsion 5 4 1 7 66.54590 0.00000 + 74 Torsion 5 4 6 8 101.79462 0.00002 + 75 Torsion 6 1 2 7 -121.48182 0.00000 + 76 Torsion 6 2 1 7 121.48182 -0.00000 + 77 Torsion 6 4 1 7 -55.15546 -0.00000 + 78 Torsion 7 1 6 8 -166.90168 -0.00000 + 79 Torsion 7 2 6 8 -103.25443 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5027,37 +5027,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 188.5 - Time prior to 1st pass: 188.6 + Time after variat. SCF: 102.0 + Time prior to 1st pass: 102.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343164395 -5.19D+01 3.14D-05 5.21D-07 189.5 - 2.19D-05 5.71D-07 - d= 0,ls=0.0,diis 2 -31.9343168196 -3.80D-07 2.01D-05 1.53D-08 190.4 - 3.34D-06 9.29D-09 - d= 0,ls=0.0,diis 3 -31.9343168100 9.66D-09 1.15D-05 1.87D-08 191.3 - 2.22D-06 1.20D-08 - d= 0,ls=0.0,diis 4 -31.9343168382 -2.82D-08 2.09D-06 6.52D-10 192.1 - 4.20D-07 3.60D-10 - d= 0,ls=0.0,diis 5 -31.9343168393 -1.09D-09 4.83D-07 4.18D-11 193.0 - 8.93D-08 2.59D-11 + d= 0,ls=0.0,diis 1 -31.9343174134 -5.19D+01 2.99D-05 5.09D-07 102.6 + 2.11D-05 5.57D-07 + d= 0,ls=0.0,diis 2 -31.9343177775 -3.64D-07 1.85D-05 1.30D-08 103.0 + 3.10D-06 7.97D-09 + d= 0,ls=0.0,diis 3 -31.9343177700 7.48D-09 1.05D-05 1.55D-08 103.6 + 2.04D-06 9.98D-09 + d= 0,ls=0.0,diis 4 -31.9343177932 -2.32D-08 2.00D-06 5.90D-10 104.1 + 4.02D-07 3.27D-10 + d= 0,ls=0.0,diis 5 -31.9343177942 -9.77D-10 4.71D-07 3.90D-11 104.6 + 8.52D-08 2.38D-11 - Total DFT energy = -31.934316839310 - One electron energy = -78.895808110432 - Coulomb energy = 35.358720017034 - Exchange-Corr. energy = -8.392585421886 - Nuclear repulsion energy = 19.995356675975 + Total DFT energy = -31.934317794222 + One electron energy = -78.896913713316 + Coulomb energy = 35.359263084658 + Exchange-Corr. energy = -8.392600306967 + Nuclear repulsion energy = 19.995933141403 - Numeric. integr. density = 14.999993833755 + Numeric. integr. density = 14.999993836131 - Total iterative time = 4.5s + Total iterative time = 2.6s @@ -5067,8 +5067,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.0D-06 hess= 1.5D-07 energy= -31.934317 mode=accept - new step= 1.00 predicted energy= -31.934317 + step= 1.00 grad=-9.4D-07 hess= 1.3D-07 energy= -31.934318 mode=accept + new step= 1.00 predicted energy= -31.934318 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5090,14 +5090,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10290287 0.93609012 1.42197311 - 2 h 1.0000 -1.36281646 0.14714375 0.46532519 - 3 h 1.0000 -0.82491585 -3.17944167 -0.63624780 - 4 h 1.0000 1.35815966 -0.20586190 0.51881924 - 5 li 3.0000 2.10751635 1.02621571 -0.66538592 - 6 li 3.0000 -0.15328068 -1.26140219 0.04917096 - 7 li 3.0000 -1.72234662 1.52204365 -0.74467258 - 8 h 1.0000 -0.06764630 -3.32076555 -0.54653291 + 1 li 3.0000 0.10282585 0.93568469 1.42243915 + 2 h 1.0000 -1.36279360 0.14726474 0.46542982 + 3 h 1.0000 -0.82484611 -3.17954006 -0.63601827 + 4 h 1.0000 1.35804818 -0.20588415 0.51886571 + 5 li 3.0000 2.10703206 1.02631089 -0.66567318 + 6 li 3.0000 -0.15338304 -1.26126386 0.04881037 + 7 li 3.0000 -1.72176171 1.52211257 -0.74492988 + 8 h 1.0000 -0.06754866 -3.32066290 -0.54647444 Atomic Mass ----------- @@ -5106,13 +5106,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9953566760 + Effective nuclear repulsion energy (a.u.) 19.9959331414 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2024970096 0.2077120755 -0.0290631357 + 0.2021993265 0.2073227807 -0.0307227188 NWChem DFT Module @@ -5123,7 +5123,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934316839310 + Total DFT energy = -31.934317794222 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5133,20 +5133,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194458 1.768954 2.687140 -0.000059 0.000018 0.000024 - 2 h -2.575350 0.278061 0.879337 0.000035 -0.000097 0.000029 - 3 h -1.558865 -6.008274 -1.202334 -0.000291 0.000095 -0.000012 - 4 h 2.566550 -0.389023 0.980426 -0.000009 -0.000054 -0.000026 - 5 li 3.982628 1.939266 -1.257397 0.000013 0.000029 0.000013 - 6 li -0.289658 -2.383704 0.092920 0.000026 0.000081 -0.000124 - 7 li -3.254763 2.876245 -1.407227 0.000028 0.000011 0.000003 - 8 h -0.127833 -6.275337 -1.032797 0.000258 -0.000082 0.000093 + 1 li 0.194313 1.768188 2.688020 -0.000061 0.000018 0.000025 + 2 h -2.575306 0.278290 0.879535 0.000039 -0.000098 0.000032 + 3 h -1.558733 -6.008459 -1.201900 -0.000273 0.000091 -0.000010 + 4 h 2.566339 -0.389065 0.980514 -0.000013 -0.000056 -0.000023 + 5 li 3.981713 1.939446 -1.257940 0.000014 0.000032 0.000010 + 6 li -0.289852 -2.383443 0.092238 0.000026 0.000082 -0.000125 + 7 li -3.253658 2.876376 -1.407713 0.000028 0.000011 0.000001 + 8 h -0.127648 -6.275143 -1.032687 0.000240 -0.000079 0.000090 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 19 -31.93431684 -8.6D-07 0.00030 0.00004 0.00311 0.00827 195.6 +@ 19 -31.93431779 -8.1D-07 0.00028 0.00003 0.00304 0.00823 105.9 @@ -5158,85 +5158,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91988 -0.00001 - 2 Stretch 1 4 1.92235 -0.00000 - 3 Stretch 1 5 2.89546 0.00001 - 4 Stretch 1 6 2.60369 -0.00002 - 5 Stretch 1 7 2.89296 -0.00001 - 6 Stretch 2 6 1.90267 -0.00004 - 7 Stretch 2 7 1.86647 0.00001 - 8 Stretch 3 8 0.77555 0.00030 - 9 Stretch 4 5 1.86598 0.00001 + 1 Stretch 1 2 1.91977 -0.00001 + 2 Stretch 1 4 1.92229 -0.00000 + 3 Stretch 1 5 2.89573 0.00001 + 4 Stretch 1 6 2.60367 -0.00002 + 5 Stretch 1 7 2.89318 -0.00001 + 6 Stretch 2 6 1.90268 -0.00004 + 7 Stretch 2 7 1.86656 0.00001 + 8 Stretch 3 8 0.77552 0.00028 + 9 Stretch 4 5 1.86612 0.00001 10 Stretch 4 6 1.90242 -0.00001 - 11 Stretch 6 8 2.14550 -0.00004 - 12 Bend 1 2 6 85.86405 0.00001 - 13 Bend 1 2 7 99.63553 -0.00001 - 14 Bend 1 4 5 99.68054 -0.00000 - 15 Bend 1 4 6 85.80212 -0.00001 - 16 Bend 1 5 4 40.87903 -0.00000 - 17 Bend 1 6 8 162.28348 -0.00001 - 18 Bend 1 6 2 47.34524 0.00000 - 19 Bend 1 6 4 47.42020 0.00000 - 20 Bend 1 7 2 40.86480 0.00000 - 21 Bend 2 1 4 91.16310 -0.00001 - 22 Bend 2 1 5 100.49374 -0.00000 - 23 Bend 2 1 6 46.79071 -0.00002 - 24 Bend 2 1 7 39.49967 0.00001 - 25 Bend 2 6 8 142.81411 -0.00000 - 26 Bend 2 6 4 92.31036 0.00001 - 27 Bend 3 8 6 79.52758 -0.00004 - 28 Bend 4 1 5 39.44043 0.00000 - 29 Bend 4 1 6 46.77769 0.00000 - 30 Bend 4 1 7 100.39536 -0.00001 - 31 Bend 4 6 8 124.70836 -0.00001 - 32 Bend 5 1 6 73.39868 0.00001 - 33 Bend 5 1 7 83.71876 -0.00001 - 34 Bend 5 4 6 121.92025 0.00000 - 35 Bend 6 1 7 73.38066 -0.00001 - 36 Bend 6 2 7 121.73475 -0.00000 - 37 Torsion 1 2 6 8 158.21438 -0.00001 - 38 Torsion 1 2 6 4 -16.68003 0.00000 - 39 Torsion 1 4 6 8 -159.58913 0.00001 - 40 Torsion 1 4 6 2 16.65938 -0.00000 - 41 Torsion 1 5 4 6 91.07575 -0.00001 - 42 Torsion 1 6 8 3 126.12401 -0.00001 - 43 Torsion 1 6 2 7 98.77743 -0.00000 - 44 Torsion 1 6 4 5 -98.79634 0.00001 - 45 Torsion 1 7 2 6 -91.08767 -0.00001 - 46 Torsion 2 1 4 5 105.19287 0.00001 - 47 Torsion 2 1 4 6 -16.49546 0.00001 - 48 Torsion 2 1 5 4 -78.89089 0.00001 - 49 Torsion 2 1 6 8 -132.51231 0.00001 - 50 Torsion 2 1 6 4 157.07740 0.00000 - 51 Torsion 2 6 8 3 9.88498 0.00001 - 52 Torsion 2 6 1 4 -157.07740 -0.00000 - 53 Torsion 2 6 1 5 -122.73892 -0.00000 - 54 Torsion 2 6 1 7 -34.46703 -0.00001 - 55 Torsion 2 6 4 5 -82.13695 0.00000 - 56 Torsion 2 7 1 4 79.04130 -0.00001 - 57 Torsion 2 7 1 5 114.93485 -0.00000 - 58 Torsion 2 7 1 6 40.42741 -0.00001 - 59 Torsion 3 8 6 4 -176.32463 -0.00001 - 60 Torsion 4 1 2 6 16.49183 -0.00000 - 61 Torsion 4 1 2 7 -105.01703 0.00000 - 62 Torsion 4 1 6 8 70.41029 0.00001 - 63 Torsion 4 5 1 6 -40.31856 0.00000 - 64 Torsion 4 5 1 7 -114.80663 0.00001 - 65 Torsion 4 6 1 5 34.33848 0.00000 - 66 Torsion 4 6 1 7 122.61037 -0.00001 - 67 Torsion 4 6 2 7 82.09739 -0.00000 - 68 Torsion 5 1 2 6 55.06403 -0.00000 - 69 Torsion 5 1 2 7 -66.44483 0.00000 - 70 Torsion 5 1 4 6 -121.68833 -0.00000 - 71 Torsion 5 1 6 8 104.74877 0.00001 - 72 Torsion 5 4 1 6 121.68833 0.00000 - 73 Torsion 5 4 1 7 66.53979 0.00000 - 74 Torsion 5 4 6 8 101.61454 0.00002 - 75 Torsion 6 1 2 7 -121.50886 0.00000 - 76 Torsion 6 2 1 7 121.50886 -0.00000 - 77 Torsion 6 4 1 7 -55.14854 -0.00000 - 78 Torsion 7 1 6 8 -166.97934 0.00000 - 79 Torsion 7 2 6 8 -103.00819 -0.00002 + 11 Stretch 6 8 2.14543 -0.00004 + 12 Bend 1 2 6 85.86610 0.00001 + 13 Bend 1 2 7 99.64681 -0.00001 + 14 Bend 1 4 5 99.69049 -0.00000 + 15 Bend 1 4 6 85.80265 -0.00001 + 16 Bend 1 5 4 40.87146 -0.00000 + 17 Bend 1 6 8 162.25140 -0.00001 + 18 Bend 1 6 2 47.34225 0.00000 + 19 Bend 1 6 4 47.41901 0.00000 + 20 Bend 1 7 2 40.85646 0.00000 + 21 Bend 2 1 4 91.16319 -0.00001 + 22 Bend 2 1 5 100.47316 -0.00000 + 23 Bend 2 1 6 46.79165 -0.00002 + 24 Bend 2 1 7 39.49673 0.00001 + 25 Bend 2 6 8 142.82443 -0.00000 + 26 Bend 2 6 4 92.30490 0.00001 + 27 Bend 3 8 6 79.53087 -0.00003 + 28 Bend 4 1 5 39.43805 0.00000 + 29 Bend 4 1 6 46.77834 0.00000 + 30 Bend 4 1 7 100.37244 -0.00001 + 31 Bend 4 6 8 124.70027 -0.00001 + 32 Bend 5 1 6 73.38620 0.00001 + 33 Bend 5 1 7 83.68167 -0.00001 + 34 Bend 5 4 6 121.89311 0.00000 + 35 Bend 6 1 7 73.36645 -0.00001 + 36 Bend 6 2 7 121.70378 -0.00000 + 37 Torsion 1 2 6 8 158.15989 -0.00001 + 38 Torsion 1 2 6 4 -16.68455 0.00000 + 39 Torsion 1 4 6 8 -159.54972 0.00001 + 40 Torsion 1 4 6 2 16.66340 -0.00000 + 41 Torsion 1 5 4 6 91.07766 -0.00001 + 42 Torsion 1 6 8 3 126.07541 -0.00001 + 43 Torsion 1 6 2 7 98.79126 -0.00000 + 44 Torsion 1 6 4 5 -98.80779 0.00001 + 45 Torsion 1 7 2 6 -91.09150 -0.00001 + 46 Torsion 2 1 4 5 105.16049 0.00001 + 47 Torsion 2 1 4 6 -16.50057 0.00001 + 48 Torsion 2 1 5 4 -78.91626 0.00001 + 49 Torsion 2 1 6 8 -132.48809 0.00001 + 50 Torsion 2 1 6 4 157.07047 0.00000 + 51 Torsion 2 6 8 3 9.90353 0.00001 + 52 Torsion 2 6 1 4 -157.07047 -0.00000 + 53 Torsion 2 6 1 5 -122.71992 -0.00000 + 54 Torsion 2 6 1 7 -34.48048 -0.00001 + 55 Torsion 2 6 4 5 -82.14439 0.00000 + 56 Torsion 2 7 1 4 79.06934 -0.00001 + 57 Torsion 2 7 1 5 114.95313 -0.00000 + 58 Torsion 2 7 1 6 40.44790 -0.00001 + 59 Torsion 3 8 6 4 -176.36633 -0.00001 + 60 Torsion 4 1 2 6 16.49687 -0.00000 + 61 Torsion 4 1 2 7 -104.98111 0.00000 + 62 Torsion 4 1 6 8 70.44145 0.00001 + 63 Torsion 4 5 1 6 -40.33653 0.00000 + 64 Torsion 4 5 1 7 -114.82050 0.00001 + 65 Torsion 4 6 1 5 34.35054 0.00000 + 66 Torsion 4 6 1 7 122.58999 -0.00001 + 67 Torsion 4 6 2 7 82.10671 -0.00000 + 68 Torsion 5 1 2 6 55.07073 0.00000 + 69 Torsion 5 1 2 7 -66.40724 0.00000 + 70 Torsion 5 1 4 6 -121.66106 -0.00000 + 71 Torsion 5 1 6 8 104.79199 0.00001 + 72 Torsion 5 4 1 6 121.66106 0.00000 + 73 Torsion 5 4 1 7 66.50593 0.00000 + 74 Torsion 5 4 6 8 101.64250 0.00002 + 75 Torsion 6 1 2 7 -121.47798 0.00000 + 76 Torsion 6 2 1 7 121.47798 -0.00000 + 77 Torsion 6 4 1 7 -55.15513 -0.00000 + 78 Torsion 7 1 6 8 -166.96856 0.00000 + 79 Torsion 7 2 6 8 -103.04884 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5253,37 +5253,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 195.7 - Time prior to 1st pass: 195.7 + Time after variat. SCF: 105.9 + Time prior to 1st pass: 105.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343176156 -5.19D+01 6.21D-05 1.06D-06 196.7 - 4.49D-05 1.29D-06 - d= 0,ls=0.0,diis 2 -31.9343187420 -1.13D-06 3.83D-05 6.69D-08 197.6 - 6.43D-06 4.05D-08 - d= 0,ls=0.0,diis 3 -31.9343187295 1.25D-08 2.00D-05 6.22D-08 198.5 - 4.13D-06 4.11D-08 - d= 0,ls=0.0,diis 4 -31.9343188212 -9.16D-08 4.24D-06 2.55D-09 199.4 - 7.75D-07 1.21D-09 - d= 0,ls=0.0,diis 5 -31.9343188255 -4.33D-09 1.05D-06 1.47D-10 200.3 - 1.69D-07 8.96D-11 + d= 0,ls=0.0,diis 1 -31.9343185616 -5.19D+01 6.01D-05 1.05D-06 106.5 + 4.46D-05 1.28D-06 + d= 0,ls=0.0,diis 2 -31.9343196820 -1.12D-06 3.64D-05 6.09D-08 107.0 + 6.21D-06 3.72D-08 + d= 0,ls=0.0,diis 3 -31.9343196736 8.37D-09 1.87D-05 5.51D-08 107.5 + 3.91D-06 3.68D-08 + d= 0,ls=0.0,diis 4 -31.9343197538 -8.02D-08 4.12D-06 2.35D-09 108.0 + 7.54D-07 1.13D-09 + d= 0,ls=0.0,diis 5 -31.9343197578 -3.96D-09 1.06D-06 1.48D-10 108.4 + 1.67D-07 8.77D-11 - Total DFT energy = -31.934318825514 - One electron energy = -78.901201659143 - Coulomb energy = 35.361192368204 - Exchange-Corr. energy = -8.392537609082 - Nuclear repulsion energy = 19.998228074507 + Total DFT energy = -31.934319757777 + One electron energy = -78.902440642593 + Coulomb energy = 35.361804503220 + Exchange-Corr. energy = -8.392555599339 + Nuclear repulsion energy = 19.998871980935 - Numeric. integr. density = 14.999994959200 + Numeric. integr. density = 14.999994963178 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -5293,8 +5293,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.6D-06 hess= 6.2D-07 energy= -31.934319 mode=accept - new step= 1.00 predicted energy= -31.934319 + step= 1.00 grad=-2.6D-06 hess= 6.1D-07 energy= -31.934320 mode=accept + new step= 1.00 predicted energy= -31.934320 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5316,14 +5316,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10377749 0.93851451 1.42203193 - 2 h 1.0000 -1.36343265 0.14649985 0.46678059 - 3 h 1.0000 -0.82507701 -3.17492478 -0.63901832 - 4 h 1.0000 1.35965895 -0.20475923 0.52206351 - 5 li 3.0000 2.10586010 1.02159150 -0.66777714 - 6 li 3.0000 -0.15234231 -1.26239084 0.05624415 - 7 li 3.0000 -1.72317805 1.51750263 -0.74744632 - 8 h 1.0000 -0.06769355 -3.31801172 -0.55042911 + 1 li 3.0000 0.10373241 0.93812070 1.42244190 + 2 h 1.0000 -1.36338163 0.14653357 0.46688678 + 3 h 1.0000 -0.82497606 -3.17486570 -0.63919020 + 4 h 1.0000 1.35957318 -0.20478263 0.52202130 + 5 li 3.0000 2.10540370 1.02181061 -0.66803099 + 6 li 3.0000 -0.15244418 -1.26227766 0.05587034 + 7 li 3.0000 -1.72261411 1.51752768 -0.74763115 + 8 h 1.0000 -0.06772033 -3.31804465 -0.54991870 Atomic Mass ----------- @@ -5332,13 +5332,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9982280745 + Effective nuclear repulsion energy (a.u.) 19.9988719809 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1999470450 0.1784988021 -0.0216288216 + 0.1997980771 0.1783609831 -0.0231500938 NWChem DFT Module @@ -5349,7 +5349,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934318825514 + Total DFT energy = -31.934319757777 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5359,20 +5359,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.196111 1.773535 2.687251 -0.000011 -0.000006 0.000047 - 2 h -2.576514 0.276845 0.882087 -0.000036 -0.000102 -0.000020 - 3 h -1.559169 -5.999738 -1.207570 -0.000485 0.000153 -0.000034 - 4 h 2.569383 -0.386939 0.986557 0.000064 0.000007 -0.000057 - 5 li 3.979499 1.930528 -1.261916 -0.000027 -0.000025 0.000048 - 6 li -0.287885 -2.385573 0.106286 0.000025 0.000075 -0.000090 - 7 li -3.256334 2.867664 -1.412469 0.000014 0.000015 -0.000005 - 8 h -0.127922 -6.270133 -1.040160 0.000456 -0.000117 0.000111 + 1 li 0.196026 1.772791 2.688025 -0.000012 -0.000005 0.000048 + 2 h -2.576418 0.276908 0.882288 -0.000032 -0.000104 -0.000017 + 3 h -1.558979 -5.999626 -1.207894 -0.000467 0.000149 -0.000032 + 4 h 2.569221 -0.386983 0.986477 0.000061 0.000003 -0.000055 + 5 li 3.978636 1.930942 -1.262396 -0.000025 -0.000022 0.000045 + 6 li -0.288078 -2.385359 0.105580 0.000023 0.000077 -0.000092 + 7 li -3.255269 2.867711 -1.412818 0.000015 0.000015 -0.000006 + 8 h -0.127973 -6.270195 -1.039196 0.000437 -0.000114 0.000110 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 20 -31.93431883 -2.0D-06 0.00050 0.00006 0.00526 0.01334 202.9 +@ 20 -31.93431976 -2.0D-06 0.00049 0.00006 0.00523 0.01332 109.8 @@ -5384,85 +5384,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92159 0.00002 - 2 Stretch 1 4 1.92204 0.00000 - 3 Stretch 1 5 2.89526 -0.00002 - 4 Stretch 1 6 2.60287 -0.00001 - 5 Stretch 1 7 2.89476 0.00001 - 6 Stretch 2 6 1.90270 -0.00003 - 7 Stretch 2 7 1.86639 0.00001 - 8 Stretch 3 8 0.77586 0.00050 - 9 Stretch 4 5 1.86453 -0.00003 - 10 Stretch 4 6 1.90308 0.00001 - 11 Stretch 6 8 2.14495 -0.00006 - 12 Bend 1 2 6 85.78235 -0.00000 - 13 Bend 1 2 7 99.66085 -0.00000 - 14 Bend 1 4 5 99.73386 0.00001 - 15 Bend 1 4 6 85.75888 -0.00001 - 16 Bend 1 5 4 40.86672 0.00000 - 17 Bend 1 6 8 162.72342 -0.00001 - 18 Bend 1 6 2 47.41349 0.00002 - 19 Bend 1 6 4 47.42644 0.00001 - 20 Bend 1 7 2 40.87432 0.00001 - 21 Bend 2 1 4 91.20168 -0.00001 - 22 Bend 2 1 5 100.42789 -0.00000 - 23 Bend 2 1 6 46.80416 -0.00001 - 24 Bend 2 1 7 39.46483 -0.00000 - 25 Bend 2 6 8 142.72902 -0.00001 - 26 Bend 2 6 4 92.37174 0.00002 - 27 Bend 3 8 6 79.45697 -0.00005 - 28 Bend 4 1 5 39.39942 -0.00001 - 29 Bend 4 1 6 46.81467 0.00001 - 30 Bend 4 1 7 100.39515 -0.00001 - 31 Bend 4 6 8 124.78365 -0.00001 - 32 Bend 5 1 6 73.35501 -0.00000 - 33 Bend 5 1 7 83.66913 -0.00000 - 34 Bend 5 4 6 121.82296 0.00000 - 35 Bend 6 1 7 73.36752 -0.00001 - 36 Bend 6 2 7 121.75220 -0.00000 - 37 Torsion 1 2 6 8 159.04441 -0.00001 - 38 Torsion 1 2 6 4 -16.71593 -0.00000 - 39 Torsion 1 4 6 8 -160.16288 0.00001 - 40 Torsion 1 4 6 2 16.71235 0.00001 - 41 Torsion 1 5 4 6 91.03979 -0.00001 - 42 Torsion 1 6 8 3 126.76274 -0.00001 - 43 Torsion 1 6 2 7 98.75736 -0.00001 - 44 Torsion 1 6 4 5 -98.83031 0.00000 - 45 Torsion 1 7 2 6 -91.00938 0.00001 - 46 Torsion 2 1 4 5 105.05142 0.00000 - 47 Torsion 2 1 4 6 -16.53246 0.00000 - 48 Torsion 2 1 5 4 -79.02037 0.00001 - 49 Torsion 2 1 6 8 -133.17415 0.00001 - 50 Torsion 2 1 6 4 157.03023 -0.00000 - 51 Torsion 2 6 8 3 9.21654 0.00000 - 52 Torsion 2 6 1 4 -157.03023 0.00000 - 53 Torsion 2 6 1 5 -122.67297 -0.00001 - 54 Torsion 2 6 1 7 -34.43837 -0.00000 - 55 Torsion 2 6 4 5 -82.11796 0.00001 - 56 Torsion 2 7 1 4 79.08970 0.00000 - 57 Torsion 2 7 1 5 114.91475 -0.00001 - 58 Torsion 2 7 1 6 40.43862 -0.00001 - 59 Torsion 3 8 6 4 -175.94337 -0.00000 - 60 Torsion 4 1 2 6 16.53540 0.00000 - 61 Torsion 4 1 2 7 -104.97901 0.00001 - 62 Torsion 4 1 6 8 69.79561 0.00001 - 63 Torsion 4 5 1 6 -40.41387 -0.00001 - 64 Torsion 4 5 1 7 -114.90346 0.00000 - 65 Torsion 4 6 1 5 34.35726 -0.00001 - 66 Torsion 4 6 1 7 122.59186 -0.00000 - 67 Torsion 4 6 2 7 82.04143 -0.00001 - 68 Torsion 5 1 2 6 55.08860 -0.00001 - 69 Torsion 5 1 2 7 -66.42580 -0.00001 - 70 Torsion 5 1 4 6 -121.58388 0.00000 - 71 Torsion 5 1 6 8 104.15288 0.00000 - 72 Torsion 5 4 1 6 121.58388 -0.00000 - 73 Torsion 5 4 1 7 66.42403 0.00000 - 74 Torsion 5 4 6 8 101.00681 0.00001 - 75 Torsion 6 1 2 7 -121.51440 0.00000 - 76 Torsion 6 2 1 7 121.51440 -0.00000 - 77 Torsion 6 4 1 7 -55.15985 0.00000 - 78 Torsion 7 1 6 8 -167.61253 0.00001 - 79 Torsion 7 2 6 8 -102.19824 -0.00002 + 1 Stretch 1 2 1.92149 0.00002 + 2 Stretch 1 4 1.92201 0.00000 + 3 Stretch 1 5 2.89547 -0.00001 + 4 Stretch 1 6 2.60286 -0.00001 + 5 Stretch 1 7 2.89490 0.00001 + 6 Stretch 2 6 1.90264 -0.00004 + 7 Stretch 2 7 1.86647 0.00001 + 8 Stretch 3 8 0.77583 0.00049 + 9 Stretch 4 5 1.86468 -0.00003 + 10 Stretch 4 6 1.90310 0.00001 + 11 Stretch 6 8 2.14484 -0.00006 + 12 Bend 1 2 6 85.78609 -0.00000 + 13 Bend 1 2 7 99.66824 -0.00001 + 14 Bend 1 4 5 99.73992 0.00001 + 15 Bend 1 4 6 85.75889 -0.00001 + 16 Bend 1 5 4 40.86128 0.00000 + 17 Bend 1 6 8 162.68241 -0.00001 + 18 Bend 1 6 2 47.41087 0.00002 + 19 Bend 1 6 4 47.42558 0.00001 + 20 Bend 1 7 2 40.86820 0.00001 + 21 Bend 2 1 4 91.20015 -0.00001 + 22 Bend 2 1 5 100.41074 -0.00000 + 23 Bend 2 1 6 46.80304 -0.00001 + 24 Bend 2 1 7 39.46355 0.00000 + 25 Bend 2 6 8 142.73597 -0.00001 + 26 Bend 2 6 4 92.36711 0.00002 + 27 Bend 3 8 6 79.45880 -0.00005 + 28 Bend 4 1 5 39.39880 -0.00001 + 29 Bend 4 1 6 46.81553 0.00001 + 30 Bend 4 1 7 100.37292 -0.00001 + 31 Bend 4 6 8 124.77753 -0.00001 + 32 Bend 5 1 6 73.34643 -0.00000 + 33 Bend 5 1 7 83.63523 -0.00000 + 34 Bend 5 4 6 121.80173 0.00000 + 35 Bend 6 1 7 73.35375 -0.00001 + 36 Bend 6 2 7 121.72313 -0.00000 + 37 Torsion 1 2 6 8 158.97071 -0.00001 + 38 Torsion 1 2 6 4 -16.71999 -0.00000 + 39 Torsion 1 4 6 8 -160.10877 0.00001 + 40 Torsion 1 4 6 2 16.71593 0.00001 + 41 Torsion 1 5 4 6 91.03969 -0.00001 + 42 Torsion 1 6 8 3 126.75417 -0.00001 + 43 Torsion 1 6 2 7 98.76775 -0.00001 + 44 Torsion 1 6 4 5 -98.83699 0.00000 + 45 Torsion 1 7 2 6 -91.01315 0.00001 + 46 Torsion 2 1 4 5 105.02600 0.00000 + 47 Torsion 2 1 4 6 -16.53645 0.00000 + 48 Torsion 2 1 5 4 -79.03949 0.00001 + 49 Torsion 2 1 6 8 -133.11948 0.00001 + 50 Torsion 2 1 6 4 157.02409 -0.00000 + 51 Torsion 2 6 8 3 9.31938 0.00000 + 52 Torsion 2 6 1 4 -157.02409 0.00000 + 53 Torsion 2 6 1 5 -122.65658 -0.00001 + 54 Torsion 2 6 1 7 -34.45223 -0.00000 + 55 Torsion 2 6 4 5 -82.12106 0.00001 + 56 Torsion 2 7 1 4 79.11496 0.00000 + 57 Torsion 2 7 1 5 114.93335 -0.00001 + 58 Torsion 2 7 1 6 40.45627 -0.00001 + 59 Torsion 3 8 6 4 -175.92498 -0.00000 + 60 Torsion 4 1 2 6 16.53993 0.00000 + 61 Torsion 4 1 2 7 -104.94569 0.00001 + 62 Torsion 4 1 6 8 69.85643 0.00001 + 63 Torsion 4 5 1 6 -40.42795 -0.00001 + 64 Torsion 4 5 1 7 -114.91292 0.00001 + 65 Torsion 4 6 1 5 34.36751 -0.00001 + 66 Torsion 4 6 1 7 122.57186 -0.00000 + 67 Torsion 4 6 2 7 82.04776 -0.00001 + 68 Torsion 5 1 2 6 55.09547 -0.00001 + 69 Torsion 5 1 2 7 -66.39015 -0.00001 + 70 Torsion 5 1 4 6 -121.56245 0.00000 + 71 Torsion 5 1 6 8 104.22394 0.00000 + 72 Torsion 5 4 1 6 121.56245 -0.00000 + 73 Torsion 5 4 1 7 66.39600 0.00000 + 74 Torsion 5 4 6 8 101.05424 0.00001 + 75 Torsion 6 1 2 7 -121.48562 0.00000 + 76 Torsion 6 2 1 7 121.48562 -0.00000 + 77 Torsion 6 4 1 7 -55.16645 0.00000 + 78 Torsion 7 1 6 8 -167.57171 0.00001 + 79 Torsion 7 2 6 8 -102.26154 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5479,37 +5479,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 203.0 - Time prior to 1st pass: 203.0 + Time after variat. SCF: 109.9 + Time prior to 1st pass: 109.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343185038 -5.19D+01 8.98D-05 3.77D-06 204.0 - 5.46D-05 4.01D-06 - d= 0,ls=0.0,diis 2 -31.9343209224 -2.42D-06 4.00D-05 7.88D-08 204.9 - 7.21D-06 4.79D-08 - d= 0,ls=0.0,diis 3 -31.9343208928 2.96D-08 2.22D-05 8.23D-08 205.8 - 4.38D-06 5.23D-08 - d= 0,ls=0.0,diis 4 -31.9343210127 -1.20D-07 5.43D-06 3.68D-09 206.7 - 8.48D-07 1.43D-09 - d= 0,ls=0.0,diis 5 -31.9343210192 -6.53D-09 1.34D-06 2.11D-10 207.5 - 1.99D-07 9.77D-11 + d= 0,ls=0.0,diis 1 -31.9343195628 -5.19D+01 8.65D-05 3.48D-06 110.5 + 5.37D-05 3.72D-06 + d= 0,ls=0.0,diis 2 -31.9343218426 -2.28D-06 3.78D-05 7.27D-08 111.0 + 6.98D-06 4.44D-08 + d= 0,ls=0.0,diis 3 -31.9343218199 2.27D-08 2.06D-05 7.34D-08 111.4 + 4.13D-06 4.70D-08 + d= 0,ls=0.0,diis 4 -31.9343219259 -1.06D-07 5.26D-06 3.31D-09 111.9 + 7.99D-07 1.26D-09 + d= 0,ls=0.0,diis 5 -31.9343219318 -5.87D-09 1.35D-06 2.11D-10 112.4 + 1.94D-07 8.91D-11 - Total DFT energy = -31.934321019187 - One electron energy = -78.903563721338 - Coulomb energy = 35.362167305961 - Exchange-Corr. energy = -8.392541717936 - Nuclear repulsion energy = 19.999617114126 + Total DFT energy = -31.934321931802 + One electron energy = -78.904854963575 + Coulomb energy = 35.362805672341 + Exchange-Corr. energy = -8.392558093792 + Nuclear repulsion energy = 20.000285453224 - Numeric. integr. density = 14.999996029902 + Numeric. integr. density = 14.999996031552 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -5519,8 +5519,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.9D-06 hess= 7.5D-07 energy= -31.934321 mode=accept - new step= 1.00 predicted energy= -31.934321 + step= 1.00 grad=-2.9D-06 hess= 7.3D-07 energy= -31.934322 mode=accept + new step= 1.00 predicted energy= -31.934322 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5542,14 +5542,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10419312 0.94128838 1.42219541 - 2 h 1.0000 -1.36430602 0.14660451 0.46746107 - 3 h 1.0000 -0.82651407 -3.17468923 -0.63296848 - 4 h 1.0000 1.36099836 -0.20357446 0.52602382 - 5 li 3.0000 2.10439428 1.01671097 -0.66929758 - 6 li 3.0000 -0.15158119 -1.26310129 0.06362953 - 7 li 3.0000 -1.72331826 1.51392240 -0.75099460 - 8 h 1.0000 -0.06629326 -3.31313937 -0.56359987 + 1 li 3.0000 0.10418279 0.94090874 1.42253588 + 2 h 1.0000 -1.36424546 0.14656901 0.46756107 + 3 h 1.0000 -0.82637997 -3.17444470 -0.63361071 + 4 h 1.0000 1.36094373 -0.20360046 0.52588626 + 5 li 3.0000 2.10396837 1.01702958 -0.66952069 + 6 li 3.0000 -0.15168260 -1.26302245 0.06324194 + 7 li 3.0000 -1.72280091 1.51393350 -0.75107819 + 8 h 1.0000 -0.06641299 -3.31335130 -0.56256625 Atomic Mass ----------- @@ -5558,13 +5558,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9996171141 + Effective nuclear repulsion energy (a.u.) 20.0002854532 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1983246279 0.1543204167 -0.0122552653 + 0.1982478913 0.1544296717 -0.0135925341 NWChem DFT Module @@ -5575,7 +5575,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934321019187 + Total DFT energy = -31.934321931802 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5585,20 +5585,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.196896 1.778777 2.687560 0.000038 -0.000032 0.000073 - 2 h -2.578165 0.277042 0.883373 -0.000116 -0.000097 -0.000075 - 3 h -1.561885 -5.999293 -1.196137 -0.000474 0.000142 -0.000023 - 4 h 2.571914 -0.384700 0.994041 0.000147 0.000072 -0.000093 - 5 li 3.976729 1.921305 -1.264789 -0.000071 -0.000086 0.000087 - 6 li -0.286447 -2.386915 0.120242 0.000034 0.000090 -0.000045 - 7 li -3.256599 2.860899 -1.419174 -0.000001 0.000022 -0.000011 - 8 h -0.125276 -6.260926 -1.065049 0.000444 -0.000111 0.000087 + 1 li 0.196877 1.778060 2.688203 0.000036 -0.000031 0.000073 + 2 h -2.578050 0.276975 0.883562 -0.000112 -0.000100 -0.000073 + 3 h -1.561632 -5.998831 -1.197351 -0.000464 0.000141 -0.000023 + 4 h 2.571811 -0.384749 0.993781 0.000145 0.000069 -0.000092 + 5 li 3.975924 1.921907 -1.265211 -0.000070 -0.000082 0.000085 + 6 li -0.286639 -2.386766 0.119510 0.000030 0.000091 -0.000047 + 7 li -3.255622 2.860919 -1.419332 0.000001 0.000021 -0.000011 + 8 h -0.125502 -6.261326 -1.063096 0.000434 -0.000110 0.000088 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 21 -31.93432102 -2.2D-06 0.00049 0.00006 0.00747 0.02490 210.1 +@ 21 -31.93432193 -2.2D-06 0.00048 0.00006 0.00724 0.02391 113.8 @@ -5610,85 +5610,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92342 0.00005 - 2 Stretch 1 4 1.92182 0.00001 - 3 Stretch 1 5 2.89497 -0.00004 + 1 Stretch 1 2 1.92334 0.00004 + 2 Stretch 1 4 1.92180 0.00001 + 3 Stretch 1 5 2.89511 -0.00004 4 Stretch 1 6 2.60201 -0.00001 - 5 Stretch 1 7 2.89663 0.00004 - 6 Stretch 2 6 1.90291 -0.00002 - 7 Stretch 2 7 1.86630 0.00000 - 8 Stretch 3 8 0.77583 0.00049 - 9 Stretch 4 5 1.86294 -0.00008 - 10 Stretch 4 6 1.90376 0.00002 - 11 Stretch 6 8 2.14554 -0.00005 - 12 Bend 1 2 6 85.69003 -0.00002 - 13 Bend 1 2 7 99.68548 -0.00000 - 14 Bend 1 4 5 99.78488 0.00001 - 15 Bend 1 4 6 85.71104 -0.00002 - 16 Bend 1 5 4 40.85838 0.00001 - 17 Bend 1 6 8 163.37684 -0.00001 - 18 Bend 1 6 2 47.48612 0.00003 - 19 Bend 1 6 4 47.43601 0.00001 - 20 Bend 1 7 2 40.88583 0.00001 - 21 Bend 2 1 4 91.24333 0.00000 - 22 Bend 2 1 5 100.35020 -0.00001 - 23 Bend 2 1 6 46.82385 -0.00001 - 24 Bend 2 1 7 39.42869 -0.00001 - 25 Bend 2 6 8 142.67560 -0.00002 - 26 Bend 2 6 4 92.43626 0.00003 - 27 Bend 3 8 6 79.43663 -0.00005 - 28 Bend 4 1 5 39.35674 -0.00003 - 29 Bend 4 1 6 46.85295 0.00001 - 30 Bend 4 1 7 100.39945 -0.00001 - 31 Bend 4 6 8 124.83347 -0.00001 - 32 Bend 5 1 6 73.30826 -0.00001 - 33 Bend 5 1 7 83.61188 0.00001 - 34 Bend 5 4 6 121.71961 -0.00000 - 35 Bend 6 1 7 73.36594 -0.00002 - 36 Bend 6 2 7 121.78897 0.00000 - 37 Torsion 1 2 6 8 160.31978 -0.00000 - 38 Torsion 1 2 6 4 -16.76679 -0.00001 - 39 Torsion 1 4 6 8 -161.06766 0.00001 - 40 Torsion 1 4 6 2 16.78065 0.00001 - 41 Torsion 1 5 4 6 90.99569 -0.00002 - 42 Torsion 1 6 8 3 126.55111 -0.00001 - 43 Torsion 1 6 2 7 98.73028 -0.00001 - 44 Torsion 1 6 4 5 -98.85874 -0.00000 - 45 Torsion 1 7 2 6 -90.92149 0.00002 - 46 Torsion 2 1 4 5 104.88738 -0.00001 - 47 Torsion 2 1 4 6 -16.58508 -0.00000 - 48 Torsion 2 1 5 4 -79.16948 -0.00000 - 49 Torsion 2 1 6 8 -134.45734 0.00001 - 50 Torsion 2 1 6 4 156.96333 -0.00001 - 51 Torsion 2 6 8 3 6.74759 -0.00000 - 52 Torsion 2 6 1 4 -156.96333 0.00001 - 53 Torsion 2 6 1 5 -122.58530 -0.00001 - 54 Torsion 2 6 1 7 -34.39873 0.00000 - 55 Torsion 2 6 4 5 -82.07810 0.00001 - 56 Torsion 2 7 1 4 79.13688 0.00001 - 57 Torsion 2 7 1 5 114.88583 -0.00002 - 58 Torsion 2 7 1 6 40.44249 -0.00000 - 59 Torsion 3 8 6 4 -176.79937 0.00000 - 60 Torsion 4 1 2 6 16.59321 0.00001 - 61 Torsion 4 1 2 7 -104.94468 0.00001 - 62 Torsion 4 1 6 8 68.57933 0.00001 - 63 Torsion 4 5 1 6 -40.51474 -0.00002 - 64 Torsion 4 5 1 7 -115.02022 0.00000 - 65 Torsion 4 6 1 5 34.37802 -0.00002 - 66 Torsion 4 6 1 7 122.56460 -0.00000 - 67 Torsion 4 6 2 7 81.96349 -0.00002 - 68 Torsion 5 1 2 6 55.12859 -0.00002 - 69 Torsion 5 1 2 7 -66.40931 -0.00002 - 70 Torsion 5 1 4 6 -121.47246 0.00001 - 71 Torsion 5 1 6 8 102.95736 -0.00000 - 72 Torsion 5 4 1 6 121.47246 -0.00001 - 73 Torsion 5 4 1 7 66.28712 -0.00000 - 74 Torsion 5 4 6 8 100.07360 0.00001 - 75 Torsion 6 1 2 7 -121.53789 0.00000 - 76 Torsion 6 2 1 7 121.53789 -0.00000 - 77 Torsion 6 4 1 7 -55.18534 0.00001 - 78 Torsion 7 1 6 8 -168.85607 0.00001 - 79 Torsion 7 2 6 8 -100.94995 -0.00002 + 5 Stretch 1 7 2.89669 0.00004 + 6 Stretch 2 6 1.90282 -0.00003 + 7 Stretch 2 7 1.86637 0.00000 + 8 Stretch 3 8 0.77582 0.00048 + 9 Stretch 4 5 1.86307 -0.00008 + 10 Stretch 4 6 1.90380 0.00002 + 11 Stretch 6 8 2.14540 -0.00005 + 12 Bend 1 2 6 85.69455 -0.00002 + 13 Bend 1 2 7 99.68885 -0.00000 + 14 Bend 1 4 5 99.78728 0.00001 + 15 Bend 1 4 6 85.71045 -0.00002 + 16 Bend 1 5 4 40.85522 0.00001 + 17 Bend 1 6 8 163.32542 -0.00001 + 18 Bend 1 6 2 47.48397 0.00003 + 19 Bend 1 6 4 47.43540 0.00001 + 20 Bend 1 7 2 40.88228 0.00001 + 21 Bend 2 1 4 91.24104 0.00000 + 22 Bend 2 1 5 100.33689 -0.00001 + 23 Bend 2 1 6 46.82149 -0.00001 + 24 Bend 2 1 7 39.42887 -0.00001 + 25 Bend 2 6 8 142.68077 -0.00002 + 26 Bend 2 6 4 92.43242 0.00003 + 27 Bend 3 8 6 79.43607 -0.00005 + 28 Bend 4 1 5 39.35750 -0.00003 + 29 Bend 4 1 6 46.85415 0.00001 + 30 Bend 4 1 7 100.37924 -0.00001 + 31 Bend 4 6 8 124.82864 -0.00001 + 32 Bend 5 1 6 73.30346 -0.00001 + 33 Bend 5 1 7 83.58238 0.00001 + 34 Bend 5 4 6 121.70443 -0.00000 + 35 Bend 6 1 7 73.35369 -0.00002 + 36 Bend 6 2 7 121.76327 0.00000 + 37 Torsion 1 2 6 8 160.22414 -0.00000 + 38 Torsion 1 2 6 4 -16.77056 -0.00001 + 39 Torsion 1 4 6 8 -160.99688 0.00001 + 40 Torsion 1 4 6 2 16.78399 0.00001 + 41 Torsion 1 5 4 6 90.99369 -0.00002 + 42 Torsion 1 6 8 3 126.58845 -0.00001 + 43 Torsion 1 6 2 7 98.73653 -0.00001 + 44 Torsion 1 6 4 5 -98.86089 -0.00000 + 45 Torsion 1 7 2 6 -90.92432 0.00002 + 46 Torsion 2 1 4 5 104.86865 -0.00001 + 47 Torsion 2 1 4 6 -16.58835 -0.00000 + 48 Torsion 2 1 5 4 -79.18306 -0.00000 + 49 Torsion 2 1 6 8 -134.36754 0.00001 + 50 Torsion 2 1 6 4 156.95770 -0.00001 + 51 Torsion 2 6 8 3 6.94746 -0.00000 + 52 Torsion 2 6 1 4 -156.95770 0.00001 + 53 Torsion 2 6 1 5 -122.57159 -0.00001 + 54 Torsion 2 6 1 7 -34.41202 0.00000 + 55 Torsion 2 6 4 5 -82.07689 0.00001 + 56 Torsion 2 7 1 4 79.15897 0.00001 + 57 Torsion 2 7 1 5 114.90393 -0.00002 + 58 Torsion 2 7 1 6 40.45697 -0.00000 + 59 Torsion 3 8 6 4 -176.71119 0.00000 + 60 Torsion 4 1 2 6 16.59748 0.00001 + 61 Torsion 4 1 2 7 -104.91509 0.00001 + 62 Torsion 4 1 6 8 68.67476 0.00001 + 63 Torsion 4 5 1 6 -40.52502 -0.00002 + 64 Torsion 4 5 1 7 -115.02613 0.00000 + 65 Torsion 4 6 1 5 34.38611 -0.00002 + 66 Torsion 4 6 1 7 122.54567 -0.00000 + 67 Torsion 4 6 2 7 81.96597 -0.00002 + 68 Torsion 5 1 2 6 55.13562 -0.00002 + 69 Torsion 5 1 2 7 -66.37695 -0.00001 + 70 Torsion 5 1 4 6 -121.45700 0.00001 + 71 Torsion 5 1 6 8 103.06088 -0.00000 + 72 Torsion 5 4 1 6 121.45700 -0.00001 + 73 Torsion 5 4 1 7 66.26488 0.00000 + 74 Torsion 5 4 6 8 100.14223 0.00001 + 75 Torsion 6 1 2 7 -121.51256 0.00000 + 76 Torsion 6 2 1 7 121.51256 -0.00000 + 77 Torsion 6 4 1 7 -55.19212 0.00001 + 78 Torsion 7 1 6 8 -168.77956 0.00001 + 79 Torsion 7 2 6 8 -101.03932 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5705,37 +5705,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 210.2 - Time prior to 1st pass: 210.2 + Time after variat. SCF: 113.9 + Time prior to 1st pass: 113.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343179035 -5.19D+01 1.18D-04 9.65D-06 211.2 - 6.02D-05 9.80D-06 - d= 0,ls=0.0,diis 2 -31.9343227810 -4.88D-06 3.11D-05 6.16D-08 212.1 - 6.46D-06 3.92D-08 - d= 0,ls=0.0,diis 3 -31.9343227630 1.80D-08 1.97D-05 5.77D-08 213.0 - 3.53D-06 3.20D-08 - d= 0,ls=0.0,diis 4 -31.9343228492 -8.62D-08 5.92D-06 4.28D-09 213.9 - 7.66D-07 1.54D-09 - d= 0,ls=0.0,diis 5 -31.9343228574 -8.14D-09 1.14D-06 1.56D-10 214.7 - 1.72D-07 5.29D-11 + d= 0,ls=0.0,diis 1 -31.9343188513 -5.19D+01 1.18D-04 9.61D-06 114.5 + 6.04D-05 9.77D-06 + d= 0,ls=0.0,diis 2 -31.9343237196 -4.87D-06 3.07D-05 6.14D-08 114.9 + 6.50D-06 3.90D-08 + d= 0,ls=0.0,diis 3 -31.9343237014 1.83D-08 1.94D-05 5.79D-08 115.4 + 3.50D-06 3.21D-08 + d= 0,ls=0.0,diis 4 -31.9343237881 -8.67D-08 5.96D-06 4.19D-09 115.9 + 7.48D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343237960 -7.98D-09 1.16D-06 1.63D-10 116.4 + 1.75D-07 5.20D-11 - Total DFT energy = -31.934322857354 - One electron energy = -78.901938054998 - Coulomb energy = 35.361257727497 - Exchange-Corr. energy = -8.392605164442 - Nuclear repulsion energy = 19.998962634589 + Total DFT energy = -31.934323796044 + One electron energy = -78.903153724224 + Coulomb energy = 35.361854179371 + Exchange-Corr. energy = -8.392616290691 + Nuclear repulsion energy = 19.999592039500 - Numeric. integr. density = 14.999996731399 + Numeric. integr. density = 14.999996743650 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -5745,8 +5745,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.7D-06 hess= 8.2D-07 energy= -31.934323 mode=accept - new step= 1.00 predicted energy= -31.934323 + step= 1.00 grad=-2.7D-06 hess= 8.3D-07 energy= -31.934324 mode=accept + new step= 1.00 predicted energy= -31.934324 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5768,14 +5768,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10386067 0.94361749 1.42239136 - 2 h 1.0000 -1.36503268 0.14755072 0.46712691 - 3 h 1.0000 -0.82843400 -3.17972677 -0.61830159 - 4 h 1.0000 1.36157816 -0.20276065 0.52956285 - 5 li 3.0000 2.10371423 1.01325081 -0.66931131 - 6 li 3.0000 -0.15129013 -1.26332926 0.06898296 - 7 li 3.0000 -1.72252990 1.51247863 -0.75437171 - 8 h 1.0000 -0.06429337 -3.30705905 -0.58363017 + 1 li 3.0000 0.10386989 0.94329489 1.42267328 + 2 h 1.0000 -1.36500598 0.14749864 0.46719738 + 3 h 1.0000 -0.82834580 -3.17941233 -0.61903259 + 4 h 1.0000 1.36157374 -0.20276882 0.52942780 + 5 li 3.0000 2.10329551 1.01353076 -0.66951409 + 6 li 3.0000 -0.15137211 -1.26329198 0.06869970 + 7 li 3.0000 -1.72206452 1.51248214 -0.75442481 + 8 h 1.0000 -0.06437777 -3.30731139 -0.58257739 Atomic Mass ----------- @@ -5784,13 +5784,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9989626346 + Effective nuclear repulsion energy (a.u.) 19.9995920395 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1985775024 0.1437273786 -0.0040971658 + 0.1984789042 0.1437203817 -0.0050692950 NWChem DFT Module @@ -5801,7 +5801,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934322857354 + Total DFT energy = -31.934323796044 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -5811,20 +5811,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.196268 1.783178 2.687930 0.000066 -0.000052 0.000091 - 2 h -2.579538 0.278830 0.882742 -0.000169 -0.000084 -0.000115 - 3 h -1.565513 -6.008812 -1.168421 -0.000235 0.000063 0.000006 - 4 h 2.573010 -0.383162 1.000729 0.000203 0.000113 -0.000116 - 5 li 3.975443 1.914766 -1.264815 -0.000103 -0.000127 0.000111 - 6 li -0.285897 -2.387346 0.130359 0.000050 0.000122 -0.000002 - 7 li -3.255110 2.858170 -1.425556 -0.000012 0.000030 -0.000014 - 8 h -0.121497 -6.249435 -1.102901 0.000200 -0.000066 0.000038 + 1 li 0.196286 1.782569 2.688463 0.000065 -0.000050 0.000091 + 2 h -2.579487 0.278732 0.882875 -0.000168 -0.000086 -0.000114 + 3 h -1.565347 -6.008218 -1.169802 -0.000238 0.000065 0.000005 + 4 h 2.573001 -0.383178 1.000473 0.000204 0.000112 -0.000117 + 5 li 3.974652 1.915295 -1.265198 -0.000103 -0.000125 0.000111 + 6 li -0.286052 -2.387276 0.129824 0.000046 0.000122 -0.000003 + 7 li -3.254230 2.858177 -1.425656 -0.000010 0.000029 -0.000013 + 8 h -0.121656 -6.249912 -1.100912 0.000203 -0.000067 0.000040 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 22 -31.93432286 -1.8D-06 0.00024 0.00004 0.01065 0.03785 217.4 +@ 22 -31.93432380 -1.9D-06 0.00024 0.00004 0.01063 0.03781 117.7 @@ -5836,85 +5836,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92455 0.00006 + 1 Stretch 1 2 1.92453 0.00006 2 Stretch 1 4 1.92176 0.00001 - 3 Stretch 1 5 2.89473 -0.00005 + 3 Stretch 1 5 2.89480 -0.00005 4 Stretch 1 6 2.60143 -0.00001 - 5 Stretch 1 7 2.89786 0.00005 - 6 Stretch 2 6 1.90323 -0.00001 - 7 Stretch 2 7 1.86625 0.00000 - 8 Stretch 3 8 0.77545 0.00024 - 9 Stretch 4 5 1.86192 -0.00011 - 10 Stretch 4 6 1.90413 0.00003 - 11 Stretch 6 8 2.14716 -0.00001 - 12 Bend 1 2 6 85.62573 -0.00003 - 13 Bend 1 2 7 99.70393 0.00000 - 14 Bend 1 4 5 99.81200 0.00002 - 15 Bend 1 4 6 85.67864 -0.00003 - 16 Bend 1 5 4 40.85689 0.00002 - 17 Bend 1 6 8 164.08020 -0.00001 - 18 Bend 1 6 2 47.53169 0.00004 - 19 Bend 1 6 4 47.44548 0.00001 - 20 Bend 1 7 2 40.89129 0.00001 - 21 Bend 2 1 4 91.26997 0.00001 - 22 Bend 2 1 5 100.28700 -0.00001 - 23 Bend 2 1 6 46.84259 -0.00001 - 24 Bend 2 1 7 39.40478 -0.00001 - 25 Bend 2 6 8 142.65727 -0.00003 - 26 Bend 2 6 4 92.47538 0.00004 - 27 Bend 3 8 6 79.47699 -0.00002 - 28 Bend 4 1 5 39.33111 -0.00004 - 29 Bend 4 1 6 46.87588 0.00002 - 30 Bend 4 1 7 100.40444 -0.00000 - 31 Bend 4 6 8 124.85350 -0.00001 - 32 Bend 5 1 6 73.27589 -0.00002 - 33 Bend 5 1 7 83.56441 0.00001 - 34 Bend 5 4 6 121.64807 -0.00001 - 35 Bend 6 1 7 73.37681 -0.00002 - 36 Bend 6 2 7 121.83101 0.00000 - 37 Torsion 1 2 6 8 161.71885 -0.00000 - 38 Torsion 1 2 6 4 -16.81505 -0.00001 - 39 Torsion 1 4 6 8 -162.07739 0.00001 - 40 Torsion 1 4 6 2 16.83895 0.00002 - 41 Torsion 1 5 4 6 90.96086 -0.00002 - 42 Torsion 1 6 8 3 125.40361 -0.00001 - 43 Torsion 1 6 2 7 98.71317 -0.00001 - 44 Torsion 1 6 4 5 -98.86932 -0.00000 - 45 Torsion 1 7 2 6 -90.86403 0.00003 - 46 Torsion 2 1 4 5 104.76013 -0.00002 - 47 Torsion 2 1 4 6 -16.63512 -0.00001 - 48 Torsion 2 1 5 4 -79.28292 -0.00001 - 49 Torsion 2 1 6 8 -136.07730 0.00000 - 50 Torsion 2 1 6 4 156.89963 -0.00001 - 51 Torsion 2 6 8 3 2.92354 -0.00001 - 52 Torsion 2 6 1 4 -156.89963 0.00001 - 53 Torsion 2 6 1 5 -122.50405 -0.00001 - 54 Torsion 2 6 1 7 -34.36271 0.00001 - 55 Torsion 2 6 4 5 -82.03037 0.00001 - 56 Torsion 2 7 1 4 79.16391 0.00001 - 57 Torsion 2 7 1 5 114.85981 -0.00002 - 58 Torsion 2 7 1 6 40.43740 0.00000 - 59 Torsion 3 8 6 4 -178.86147 0.00000 - 60 Torsion 4 1 2 6 16.64444 0.00001 - 61 Torsion 4 1 2 7 -104.92650 0.00001 - 62 Torsion 4 1 6 8 67.02307 0.00001 - 63 Torsion 4 5 1 6 -40.58181 -0.00002 - 64 Torsion 4 5 1 7 -115.11304 -0.00000 - 65 Torsion 4 6 1 5 34.39557 -0.00002 - 66 Torsion 4 6 1 7 122.53692 -0.00000 - 67 Torsion 4 6 2 7 81.89811 -0.00002 - 68 Torsion 5 1 2 6 55.17258 -0.00002 - 69 Torsion 5 1 2 7 -66.39837 -0.00002 - 70 Torsion 5 1 4 6 -121.39525 0.00001 - 71 Torsion 5 1 6 8 101.41865 -0.00001 - 72 Torsion 5 4 1 6 121.39525 -0.00001 - 73 Torsion 5 4 1 7 66.17849 -0.00000 - 74 Torsion 5 4 6 8 99.05329 0.00001 - 75 Torsion 6 1 2 7 -121.57095 0.00000 - 76 Torsion 6 2 1 7 121.57095 -0.00000 - 77 Torsion 6 4 1 7 -55.21676 0.00001 - 78 Torsion 7 1 6 8 -170.44001 0.00001 - 79 Torsion 7 2 6 8 -99.56799 -0.00002 + 5 Stretch 1 7 2.89789 0.00005 + 6 Stretch 2 6 1.90317 -0.00001 + 7 Stretch 2 7 1.86629 0.00000 + 8 Stretch 3 8 0.77546 0.00024 + 9 Stretch 4 5 1.86199 -0.00011 + 10 Stretch 4 6 1.90420 0.00003 + 11 Stretch 6 8 2.14703 -0.00001 + 12 Bend 1 2 6 85.62790 -0.00003 + 13 Bend 1 2 7 99.70466 0.00000 + 14 Bend 1 4 5 99.81298 0.00002 + 15 Bend 1 4 6 85.67663 -0.00003 + 16 Bend 1 5 4 40.85549 0.00002 + 17 Bend 1 6 8 164.03487 -0.00001 + 18 Bend 1 6 2 47.53126 0.00004 + 19 Bend 1 6 4 47.44528 0.00001 + 20 Bend 1 7 2 40.89017 0.00001 + 21 Bend 2 1 4 91.26892 0.00001 + 22 Bend 2 1 5 100.27528 -0.00001 + 23 Bend 2 1 6 46.84084 -0.00001 + 24 Bend 2 1 7 39.40517 -0.00001 + 25 Bend 2 6 8 142.66222 -0.00003 + 26 Bend 2 6 4 92.47326 0.00004 + 27 Bend 3 8 6 79.47421 -0.00002 + 28 Bend 4 1 5 39.33153 -0.00004 + 29 Bend 4 1 6 46.87809 0.00002 + 30 Bend 4 1 7 100.38751 -0.00000 + 31 Bend 4 6 8 124.84915 -0.00001 + 32 Bend 5 1 6 73.27263 -0.00002 + 33 Bend 5 1 7 83.53840 0.00001 + 34 Bend 5 4 6 121.63545 -0.00001 + 35 Bend 6 1 7 73.36729 -0.00002 + 36 Bend 6 2 7 121.81063 0.00000 + 37 Torsion 1 2 6 8 161.63490 -0.00000 + 38 Torsion 1 2 6 4 -16.82004 -0.00001 + 39 Torsion 1 4 6 8 -162.01429 0.00001 + 40 Torsion 1 4 6 2 16.84388 0.00002 + 41 Torsion 1 5 4 6 90.95676 -0.00002 + 42 Torsion 1 6 8 3 125.45480 -0.00000 + 43 Torsion 1 6 2 7 98.71500 -0.00001 + 44 Torsion 1 6 4 5 -98.86899 -0.00000 + 45 Torsion 1 7 2 6 -90.86339 0.00003 + 46 Torsion 2 1 4 5 104.74251 -0.00001 + 47 Torsion 2 1 4 6 -16.63963 -0.00001 + 48 Torsion 2 1 5 4 -79.29634 -0.00001 + 49 Torsion 2 1 6 8 -135.99212 0.00000 + 50 Torsion 2 1 6 4 156.89247 -0.00001 + 51 Torsion 2 6 8 3 3.12346 -0.00001 + 52 Torsion 2 6 1 4 -156.89247 0.00001 + 53 Torsion 2 6 1 5 -122.49040 -0.00001 + 54 Torsion 2 6 1 7 -34.37352 0.00001 + 55 Torsion 2 6 4 5 -82.02511 0.00001 + 56 Torsion 2 7 1 4 79.18394 0.00001 + 57 Torsion 2 7 1 5 114.87564 -0.00002 + 58 Torsion 2 7 1 6 40.44907 -0.00000 + 59 Torsion 3 8 6 4 -178.75760 0.00000 + 60 Torsion 4 1 2 6 16.65007 0.00001 + 61 Torsion 4 1 2 7 -104.90055 0.00001 + 62 Torsion 4 1 6 8 67.11541 0.00001 + 63 Torsion 4 5 1 6 -40.59127 -0.00002 + 64 Torsion 4 5 1 7 -115.11997 -0.00000 + 65 Torsion 4 6 1 5 34.40207 -0.00002 + 66 Torsion 4 6 1 7 122.51895 -0.00000 + 67 Torsion 4 6 2 7 81.89496 -0.00002 + 68 Torsion 5 1 2 6 55.18062 -0.00002 + 69 Torsion 5 1 2 7 -66.37000 -0.00002 + 70 Torsion 5 1 4 6 -121.38214 0.00001 + 71 Torsion 5 1 6 8 101.51749 -0.00001 + 72 Torsion 5 4 1 6 121.38214 -0.00001 + 73 Torsion 5 4 1 7 66.15745 -0.00000 + 74 Torsion 5 4 6 8 99.11671 0.00001 + 75 Torsion 6 1 2 7 -121.55062 0.00000 + 76 Torsion 6 2 1 7 121.55062 -0.00000 + 77 Torsion 6 4 1 7 -55.22469 0.00001 + 78 Torsion 7 1 6 8 -170.36564 0.00001 + 79 Torsion 7 2 6 8 -99.65011 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5931,37 +5931,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 217.4 - Time prior to 1st pass: 217.5 + Time after variat. SCF: 117.8 + Time prior to 1st pass: 117.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343217529 -5.19D+01 7.24D-05 4.32D-06 218.4 - 3.59D-05 4.38D-06 - d= 0,ls=0.0,diis 2 -31.9343238624 -2.11D-06 1.52D-05 1.57D-08 219.3 - 3.49D-06 1.05D-08 - d= 0,ls=0.0,diis 3 -31.9343238637 -1.26D-09 1.04D-05 1.03D-08 220.2 - 1.72D-06 4.66D-09 - d= 0,ls=0.0,diis 4 -31.9343238786 -1.49D-08 3.40D-06 1.62D-09 221.1 - 4.81D-07 5.90D-10 - d= 0,ls=0.0,diis 5 -31.9343238818 -3.20D-09 4.01D-07 3.27D-11 222.0 - 8.38D-08 1.79D-11 + d= 0,ls=0.0,diis 1 -31.9343225405 -5.19D+01 7.51D-05 4.67D-06 118.4 + 3.71D-05 4.73D-06 + d= 0,ls=0.0,diis 2 -31.9343248143 -2.27D-06 1.53D-05 1.64D-08 118.8 + 3.55D-06 1.09D-08 + d= 0,ls=0.0,diis 3 -31.9343248151 -7.87D-10 1.05D-05 1.11D-08 119.4 + 1.72D-06 4.87D-09 + d= 0,ls=0.0,diis 4 -31.9343248314 -1.63D-08 3.53D-06 1.72D-09 119.9 + 4.75D-07 6.03D-10 + d= 0,ls=0.0,diis 5 -31.9343248348 -3.44D-09 4.13D-07 3.26D-11 120.4 + 8.51D-08 1.68D-11 - Total DFT energy = -31.934323881845 - One electron energy = -78.898706667160 - Coulomb energy = 35.359679332329 - Exchange-Corr. energy = -8.392674856872 - Nuclear repulsion energy = 19.997378309857 + Total DFT energy = -31.934324834813 + One electron energy = -78.899719636775 + Coulomb energy = 35.360172753795 + Exchange-Corr. energy = -8.392681894619 + Nuclear repulsion energy = 19.997903942786 - Numeric. integr. density = 14.999996999005 + Numeric. integr. density = 14.999997006224 - Total iterative time = 4.5s + Total iterative time = 2.6s @@ -5971,8 +5971,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.4D-06 hess= 3.9D-07 energy= -31.934324 mode=accept - new step= 1.00 predicted energy= -31.934324 + step= 1.00 grad=-1.4D-06 hess= 4.1D-07 energy= -31.934325 mode=accept + new step= 1.00 predicted energy= -31.934325 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -5994,14 +5994,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10342908 0.94505741 1.42240976 - 2 h 1.0000 -1.36509737 0.14862628 0.46698698 - 3 h 1.0000 -0.82925436 -3.18473881 -0.60800109 - 4 h 1.0000 1.36133726 -0.20243423 0.53145732 - 5 li 3.0000 2.10378459 1.01207776 -0.66891672 - 6 li 3.0000 -0.15140492 -1.26328424 0.07133244 - 7 li 3.0000 -1.72175138 1.51228681 -0.75615122 - 8 h 1.0000 -0.06346992 -3.30356907 -0.59666819 + 1 li 3.0000 0.10341120 0.94474994 1.42266633 + 2 h 1.0000 -1.36511517 0.14861454 0.46697721 + 3 h 1.0000 -0.82920802 -3.18461736 -0.60825361 + 4 h 1.0000 1.36134003 -0.20245070 0.53134151 + 5 li 3.0000 2.10338947 1.01230906 -0.66905259 + 6 li 3.0000 -0.15148947 -1.26325700 0.07106413 + 7 li 3.0000 -1.72129170 1.51238927 -0.75620499 + 8 h 1.0000 -0.06346338 -3.30371582 -0.59608869 Atomic Mass ----------- @@ -6010,13 +6010,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9973783099 + Effective nuclear repulsion energy (a.u.) 19.9979039428 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1997207818 0.1441811982 -0.0003820912 + 0.1995776825 0.1443834600 -0.0011431840 NWChem DFT Module @@ -6027,7 +6027,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934323881845 + Total DFT energy = -31.934324834813 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6037,20 +6037,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.195453 1.785900 2.687965 0.000067 -0.000057 0.000093 - 2 h -2.579660 0.280863 0.882477 -0.000170 -0.000071 -0.000119 - 3 h -1.567064 -6.018284 -1.148955 0.000033 -0.000013 0.000012 - 4 h 2.572554 -0.382545 1.004309 0.000202 0.000113 -0.000111 - 5 li 3.975576 1.912550 -1.264069 -0.000105 -0.000127 0.000107 - 6 li -0.286114 -2.387261 0.134799 0.000062 0.000146 0.000017 - 7 li -3.253638 2.857808 -1.428919 -0.000015 0.000034 -0.000014 - 8 h -0.119941 -6.242840 -1.127539 -0.000074 -0.000024 0.000017 + 1 li 0.195419 1.785319 2.688450 0.000067 -0.000056 0.000093 + 2 h -2.579694 0.280841 0.882459 -0.000171 -0.000072 -0.000120 + 3 h -1.566976 -6.018054 -1.149433 0.000024 -0.000011 0.000012 + 4 h 2.572560 -0.382576 1.004090 0.000205 0.000113 -0.000113 + 5 li 3.974830 1.912987 -1.264326 -0.000106 -0.000127 0.000108 + 6 li -0.286274 -2.387210 0.134292 0.000059 0.000146 0.000016 + 7 li -3.252770 2.858001 -1.429020 -0.000013 0.000032 -0.000013 + 8 h -0.119928 -6.243118 -1.126444 -0.000065 -0.000025 0.000017 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 23 -31.93432388 -1.0D-06 0.00011 0.00002 0.00704 0.02462 224.6 +@ 23 -31.93432483 -1.0D-06 0.00011 0.00002 0.00731 0.02552 121.7 @@ -6062,85 +6062,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92450 0.00006 - 2 Stretch 1 4 1.92168 0.00001 - 3 Stretch 1 5 2.89475 -0.00005 - 4 Stretch 1 6 2.60137 -0.00001 - 5 Stretch 1 7 2.89813 0.00006 - 6 Stretch 2 6 1.90344 -0.00000 - 7 Stretch 2 7 1.86624 0.00000 - 8 Stretch 3 8 0.77503 -0.00004 - 9 Stretch 4 5 1.86203 -0.00011 - 10 Stretch 4 6 1.90408 0.00003 - 11 Stretch 6 8 2.14866 0.00002 - 12 Bend 1 2 6 85.61886 -0.00003 - 13 Bend 1 2 7 99.71887 0.00001 - 14 Bend 1 4 5 99.81161 0.00002 - 15 Bend 1 4 6 85.67997 -0.00002 - 16 Bend 1 5 4 40.85462 0.00002 - 17 Bend 1 6 8 164.48455 -0.00001 - 18 Bend 1 6 2 47.53088 0.00003 - 19 Bend 1 6 4 47.44437 0.00001 - 20 Bend 1 7 2 40.88317 0.00001 - 21 Bend 2 1 4 91.27262 0.00001 - 22 Bend 2 1 5 100.26607 -0.00001 - 23 Bend 2 1 6 46.85025 -0.00000 - 24 Bend 2 1 7 39.39796 -0.00001 - 25 Bend 2 6 8 142.66226 -0.00003 - 26 Bend 2 6 4 92.46896 0.00004 - 27 Bend 3 8 6 79.54395 0.00000 - 28 Bend 4 1 5 39.33377 -0.00004 - 29 Bend 4 1 6 46.87566 0.00002 - 30 Bend 4 1 7 100.40463 -0.00000 - 31 Bend 4 6 8 124.86605 -0.00001 - 32 Bend 5 1 6 73.26927 -0.00002 - 33 Bend 5 1 7 83.54546 0.00001 - 34 Bend 5 4 6 121.62766 -0.00001 - 35 Bend 6 1 7 73.38374 -0.00001 - 36 Bend 6 2 7 121.84567 0.00001 - 37 Torsion 1 2 6 8 162.52049 -0.00000 - 38 Torsion 1 2 6 4 -16.82987 -0.00001 - 39 Torsion 1 4 6 8 -162.66590 0.00001 - 40 Torsion 1 4 6 2 16.85388 0.00002 - 41 Torsion 1 5 4 6 90.95847 -0.00002 - 42 Torsion 1 6 8 3 124.52641 -0.00001 - 43 Torsion 1 6 2 7 98.72678 -0.00001 - 44 Torsion 1 6 4 5 -98.86928 -0.00000 - 45 Torsion 1 7 2 6 -90.86781 0.00003 - 46 Torsion 2 1 4 5 104.72241 -0.00002 - 47 Torsion 2 1 4 6 -16.65232 -0.00001 - 48 Torsion 2 1 5 4 -79.31505 -0.00001 - 49 Torsion 2 1 6 8 -137.07565 0.00000 - 50 Torsion 2 1 6 4 156.87816 -0.00001 - 51 Torsion 2 6 8 3 0.44812 -0.00001 - 52 Torsion 2 6 1 4 -156.87816 0.00001 - 53 Torsion 2 6 1 5 -122.47043 -0.00001 - 54 Torsion 2 6 1 7 -34.34972 0.00001 - 55 Torsion 2 6 4 5 -82.01540 0.00001 - 56 Torsion 2 7 1 4 79.16512 0.00001 - 57 Torsion 2 7 1 5 114.85494 -0.00002 - 58 Torsion 2 7 1 6 40.43441 0.00000 - 59 Torsion 3 8 6 4 179.65707 0.00000 - 60 Torsion 4 1 2 6 16.65945 0.00001 - 61 Torsion 4 1 2 7 -104.92555 0.00001 - 62 Torsion 4 1 6 8 66.04620 0.00001 - 63 Torsion 4 5 1 6 -40.59406 -0.00002 - 64 Torsion 4 5 1 7 -115.13807 -0.00001 - 65 Torsion 4 6 1 5 34.40773 -0.00002 - 66 Torsion 4 6 1 7 122.52844 -0.00000 - 67 Torsion 4 6 2 7 81.89691 -0.00002 - 68 Torsion 5 1 2 6 55.19504 -0.00002 - 69 Torsion 5 1 2 7 -66.38995 -0.00002 - 70 Torsion 5 1 4 6 -121.37474 0.00001 - 71 Torsion 5 1 6 8 100.45392 -0.00001 - 72 Torsion 5 4 1 6 121.37474 -0.00001 - 73 Torsion 5 4 1 7 66.14716 -0.00000 - 74 Torsion 5 4 6 8 98.46482 0.00001 - 75 Torsion 6 1 2 7 -121.58499 -0.00000 - 76 Torsion 6 2 1 7 121.58499 0.00000 - 77 Torsion 6 4 1 7 -55.22758 0.00001 - 78 Torsion 7 1 6 8 -171.42537 0.00001 - 79 Torsion 7 2 6 8 -98.75274 -0.00002 + 1 Stretch 1 2 1.92451 0.00006 + 2 Stretch 1 4 1.92170 0.00001 + 3 Stretch 1 5 2.89478 -0.00005 + 4 Stretch 1 6 2.60136 -0.00001 + 5 Stretch 1 7 2.89814 0.00006 + 6 Stretch 2 6 1.90342 -0.00001 + 7 Stretch 2 7 1.86626 0.00000 + 8 Stretch 3 8 0.77505 -0.00003 + 9 Stretch 4 5 1.86205 -0.00011 + 10 Stretch 4 6 1.90416 0.00003 + 11 Stretch 6 8 2.14856 0.00002 + 12 Bend 1 2 6 85.61888 -0.00003 + 13 Bend 1 2 7 99.71837 0.00000 + 14 Bend 1 4 5 99.81226 0.00002 + 15 Bend 1 4 6 85.67716 -0.00002 + 16 Bend 1 5 4 40.85424 0.00002 + 17 Bend 1 6 8 164.45101 -0.00001 + 18 Bend 1 6 2 47.53132 0.00003 + 19 Bend 1 6 4 47.44466 0.00001 + 20 Bend 1 7 2 40.88327 0.00001 + 21 Bend 2 1 4 91.27273 0.00001 + 22 Bend 2 1 5 100.25463 -0.00001 + 23 Bend 2 1 6 46.84980 -0.00000 + 24 Bend 2 1 7 39.39836 -0.00002 + 25 Bend 2 6 8 142.66876 -0.00003 + 26 Bend 2 6 4 92.46775 0.00004 + 27 Bend 3 8 6 79.54058 0.00000 + 28 Bend 4 1 5 39.33351 -0.00004 + 29 Bend 4 1 6 46.87818 0.00002 + 30 Bend 4 1 7 100.39044 -0.00000 + 31 Bend 4 6 8 124.86032 -0.00001 + 32 Bend 5 1 6 73.26608 -0.00002 + 33 Bend 5 1 7 83.52164 0.00001 + 34 Bend 5 4 6 121.61598 -0.00001 + 35 Bend 6 1 7 73.37706 -0.00001 + 36 Bend 6 2 7 121.82986 0.00000 + 37 Torsion 1 2 6 8 162.46162 -0.00000 + 38 Torsion 1 2 6 4 -16.83627 -0.00001 + 39 Torsion 1 4 6 8 -162.62079 0.00001 + 40 Torsion 1 4 6 2 16.86033 0.00002 + 41 Torsion 1 5 4 6 90.95338 -0.00002 + 42 Torsion 1 6 8 3 124.53221 -0.00001 + 43 Torsion 1 6 2 7 98.72592 -0.00001 + 44 Torsion 1 6 4 5 -98.86809 -0.00000 + 45 Torsion 1 7 2 6 -90.86466 0.00003 + 46 Torsion 2 1 4 5 104.70399 -0.00002 + 47 Torsion 2 1 4 6 -16.65846 -0.00001 + 48 Torsion 2 1 5 4 -79.32971 -0.00001 + 49 Torsion 2 1 6 8 -137.02222 0.00000 + 50 Torsion 2 1 6 4 156.86921 -0.00001 + 51 Torsion 2 6 8 3 0.55213 -0.00001 + 52 Torsion 2 6 1 4 -156.86921 0.00001 + 53 Torsion 2 6 1 5 -122.45592 -0.00001 + 54 Torsion 2 6 1 7 -34.35815 0.00001 + 55 Torsion 2 6 4 5 -82.00776 0.00001 + 56 Torsion 2 7 1 4 79.18355 0.00001 + 57 Torsion 2 7 1 5 114.86821 -0.00002 + 58 Torsion 2 7 1 6 40.44415 0.00000 + 59 Torsion 3 8 6 4 179.69725 0.00000 + 60 Torsion 4 1 2 6 16.66642 0.00001 + 61 Torsion 4 1 2 7 -104.90253 0.00001 + 62 Torsion 4 1 6 8 66.10857 0.00001 + 63 Torsion 4 5 1 6 -40.60332 -0.00002 + 64 Torsion 4 5 1 7 -115.14715 -0.00001 + 65 Torsion 4 6 1 5 34.41329 -0.00002 + 66 Torsion 4 6 1 7 122.51106 -0.00000 + 67 Torsion 4 6 2 7 81.88965 -0.00002 + 68 Torsion 5 1 2 6 55.20397 -0.00002 + 69 Torsion 5 1 2 7 -66.36498 -0.00002 + 70 Torsion 5 1 4 6 -121.36245 0.00001 + 71 Torsion 5 1 6 8 100.52186 -0.00001 + 72 Torsion 5 4 1 6 121.36245 -0.00001 + 73 Torsion 5 4 1 7 66.12554 -0.00000 + 74 Torsion 5 4 6 8 98.51112 0.00001 + 75 Torsion 6 1 2 7 -121.56895 -0.00000 + 76 Torsion 6 2 1 7 121.56895 0.00000 + 77 Torsion 6 4 1 7 -55.23691 0.00001 + 78 Torsion 7 1 6 8 -171.38037 0.00001 + 79 Torsion 7 2 6 8 -98.81246 -0.00002 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6157,37 +6157,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 224.7 - Time prior to 1st pass: 224.7 + Time after variat. SCF: 121.7 + Time prior to 1st pass: 121.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343238869 -5.19D+01 5.11D-05 2.02D-06 225.7 - 2.80D-05 2.08D-06 - d= 0,ls=0.0,diis 2 -31.9343249188 -1.03D-06 1.89D-05 1.49D-08 226.6 - 3.69D-06 9.49D-09 - d= 0,ls=0.0,diis 3 -31.9343249099 8.82D-09 1.21D-05 1.72D-08 227.5 - 2.29D-06 1.03D-08 - d= 0,ls=0.0,diis 4 -31.9343249369 -2.69D-08 2.32D-06 8.95D-10 228.4 - 4.93D-07 5.09D-10 - d= 0,ls=0.0,diis 5 -31.9343249383 -1.46D-09 4.01D-07 4.86D-11 229.3 - 1.04D-07 3.52D-11 + d= 0,ls=0.0,diis 1 -31.9343248227 -5.19D+01 5.07D-05 2.04D-06 122.3 + 2.79D-05 2.09D-06 + d= 0,ls=0.0,diis 2 -31.9343258602 -1.04D-06 1.81D-05 1.39D-08 122.8 + 3.53D-06 8.79D-09 + d= 0,ls=0.0,diis 3 -31.9343258526 7.62D-09 1.16D-05 1.56D-08 123.3 + 2.19D-06 9.11D-09 + d= 0,ls=0.0,diis 4 -31.9343258771 -2.45D-08 2.30D-06 8.63D-10 123.8 + 4.82D-07 4.83D-10 + d= 0,ls=0.0,diis 5 -31.9343258785 -1.42D-09 3.92D-07 4.74D-11 124.3 + 1.02D-07 3.42D-11 - Total DFT energy = -31.934324938346 - One electron energy = -78.895945228241 - Coulomb energy = 35.358392087670 - Exchange-Corr. energy = -8.392737094032 - Nuclear repulsion energy = 19.995965296257 + Total DFT energy = -31.934325878507 + One electron energy = -78.896717623761 + Coulomb energy = 35.358764806557 + Exchange-Corr. energy = -8.392740280426 + Nuclear repulsion energy = 19.996367219123 - Numeric. integr. density = 14.999997278867 + Numeric. integr. density = 14.999997275776 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -6197,8 +6197,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.3D-06 hess= 2.8D-07 energy= -31.934325 mode=accept - new step= 1.00 predicted energy= -31.934325 + step= 1.00 grad=-1.3D-06 hess= 2.8D-07 energy= -31.934326 mode=accept + new step= 1.00 predicted energy= -31.934326 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6220,14 +6220,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10310602 0.94670907 1.42219120 - 2 h 1.0000 -1.36465103 0.14965213 0.46761126 - 3 h 1.0000 -0.82972895 -3.18827113 -0.60173935 - 4 h 1.0000 1.36078829 -0.20214397 0.53324265 - 5 li 3.0000 2.10406294 1.01130829 -0.66895766 - 6 li 3.0000 -0.15142020 -1.26348875 0.07367511 - 7 li 3.0000 -1.72125544 1.51134719 -0.75765629 - 8 h 1.0000 -0.06332866 -3.30109091 -0.60591763 + 1 li 3.0000 0.10308510 0.94639697 1.42242742 + 2 h 1.0000 -1.36470446 0.14966824 0.46754926 + 3 h 1.0000 -0.82967439 -3.18822245 -0.60192884 + 4 h 1.0000 1.36080271 -0.20216217 0.53310352 + 5 li 3.0000 2.10369110 1.01151530 -0.66905716 + 6 li 3.0000 -0.15150266 -1.26345414 0.07337152 + 7 li 3.0000 -1.72084169 1.51155693 -0.75765687 + 8 h 1.0000 -0.06328275 -3.30127676 -0.60535956 Atomic Mass ----------- @@ -6236,13 +6236,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9959652963 + Effective nuclear repulsion energy (a.u.) 19.9963672191 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2013684504 0.1431911923 0.0018028137 + 0.2011361354 0.1437174998 0.0011699598 NWChem DFT Module @@ -6253,7 +6253,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934324938346 + Total DFT energy = -31.934325878507 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6263,20 +6263,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194842 1.789021 2.687552 0.000056 -0.000058 0.000084 - 2 h -2.578817 0.282802 0.883657 -0.000142 -0.000053 -0.000106 - 3 h -1.567960 -6.024959 -1.137122 0.000264 -0.000074 0.000004 - 4 h 2.571517 -0.381997 1.007682 0.000165 0.000094 -0.000086 - 5 li 3.976102 1.911096 -1.264147 -0.000090 -0.000105 0.000085 - 6 li -0.286143 -2.387648 0.139226 0.000074 0.000154 0.000022 - 7 li -3.252701 2.856032 -1.431763 -0.000016 0.000032 -0.000015 - 8 h -0.119674 -6.238157 -1.145018 -0.000311 0.000010 0.000011 + 1 li 0.194803 1.788431 2.687998 0.000057 -0.000057 0.000085 + 2 h -2.578917 0.282832 0.883540 -0.000145 -0.000053 -0.000107 + 3 h -1.567857 -6.024867 -1.137481 0.000250 -0.000072 0.000005 + 4 h 2.571544 -0.382031 1.007420 0.000170 0.000096 -0.000088 + 5 li 3.975400 1.911487 -1.264335 -0.000093 -0.000106 0.000087 + 6 li -0.286299 -2.387582 0.138652 0.000072 0.000154 0.000021 + 7 li -3.251919 2.856428 -1.431764 -0.000014 0.000031 -0.000013 + 8 h -0.119587 -6.238508 -1.143964 -0.000297 0.000007 0.000011 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 24 -31.93432494 -1.1D-06 0.00027 0.00004 0.00490 0.01747 231.9 +@ 24 -31.93432588 -1.0D-06 0.00026 0.00004 0.00491 0.01751 125.6 @@ -6288,85 +6288,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92376 0.00005 - 2 Stretch 1 4 1.92142 0.00001 - 3 Stretch 1 5 2.89498 -0.00005 - 4 Stretch 1 6 2.60159 -0.00001 + 1 Stretch 1 2 1.92379 0.00005 + 2 Stretch 1 4 1.92144 0.00001 + 3 Stretch 1 5 2.89499 -0.00005 + 4 Stretch 1 6 2.60158 -0.00001 5 Stretch 1 7 2.89808 0.00005 - 6 Stretch 2 6 1.90370 -0.00000 - 7 Stretch 2 7 1.86619 0.00001 - 8 Stretch 3 8 0.77467 -0.00027 - 9 Stretch 4 5 1.86285 -0.00009 - 10 Stretch 4 6 1.90379 0.00002 - 11 Stretch 6 8 2.14975 0.00005 - 12 Bend 1 2 6 85.64133 -0.00003 - 13 Bend 1 2 7 99.74508 0.00001 - 14 Bend 1 4 5 99.80301 0.00001 - 15 Bend 1 4 6 85.70400 -0.00002 - 16 Bend 1 5 4 40.84516 0.00002 - 17 Bend 1 6 8 164.81622 -0.00001 - 18 Bend 1 6 2 47.50327 0.00003 - 19 Bend 1 6 4 47.43260 0.00001 - 20 Bend 1 7 2 40.86098 0.00001 - 21 Bend 2 1 4 91.26648 0.00001 - 22 Bend 2 1 5 100.26286 -0.00001 - 23 Bend 2 1 6 46.85540 -0.00000 - 24 Bend 2 1 7 39.39395 -0.00001 - 25 Bend 2 6 8 142.66644 -0.00002 - 26 Bend 2 6 4 92.43196 0.00003 - 27 Bend 3 8 6 79.61374 0.00002 - 28 Bend 4 1 5 39.35183 -0.00003 - 29 Bend 4 1 6 46.86340 0.00001 - 30 Bend 4 1 7 100.40182 -0.00000 - 31 Bend 4 6 8 124.90160 -0.00001 - 32 Bend 5 1 6 73.27134 -0.00002 - 33 Bend 5 1 7 83.53690 0.00001 - 34 Bend 5 4 6 121.62047 -0.00001 - 35 Bend 6 1 7 73.38438 -0.00001 - 36 Bend 6 2 7 121.84051 0.00001 - 37 Torsion 1 2 6 8 163.14958 -0.00000 - 38 Torsion 1 2 6 4 -16.82383 -0.00001 - 39 Torsion 1 4 6 8 -163.13690 0.00001 - 40 Torsion 1 4 6 2 16.84344 0.00001 - 41 Torsion 1 5 4 6 90.98038 -0.00002 - 42 Torsion 1 6 8 3 124.05281 -0.00001 - 43 Torsion 1 6 2 7 98.77139 -0.00001 - 44 Torsion 1 6 4 5 -98.87372 -0.00000 - 45 Torsion 1 7 2 6 -90.90998 0.00003 - 46 Torsion 2 1 4 5 104.71959 -0.00002 - 47 Torsion 2 1 4 6 -16.65146 -0.00001 - 48 Torsion 2 1 5 4 -79.31662 -0.00001 - 49 Torsion 2 1 6 8 -137.84102 0.00000 - 50 Torsion 2 1 6 4 156.88140 -0.00001 - 51 Torsion 2 6 8 3 -1.25881 -0.00001 - 52 Torsion 2 6 1 4 -156.88140 0.00001 - 53 Torsion 2 6 1 5 -122.45747 -0.00001 - 54 Torsion 2 6 1 7 -34.34682 0.00001 - 55 Torsion 2 6 4 5 -82.03028 0.00001 - 56 Torsion 2 7 1 4 79.15701 0.00001 - 57 Torsion 2 7 1 5 114.86413 -0.00002 - 58 Torsion 2 7 1 6 40.43907 0.00000 - 59 Torsion 3 8 6 4 178.70880 -0.00000 - 60 Torsion 4 1 2 6 16.65370 0.00001 - 61 Torsion 4 1 2 7 -104.92994 0.00001 - 62 Torsion 4 1 6 8 65.27758 0.00001 - 63 Torsion 4 5 1 6 -40.58561 -0.00002 - 64 Torsion 4 5 1 7 -115.13262 -0.00001 - 65 Torsion 4 6 1 5 34.42393 -0.00002 - 66 Torsion 4 6 1 7 122.53458 -0.00000 - 67 Torsion 4 6 2 7 81.94756 -0.00002 - 68 Torsion 5 1 2 6 55.20697 -0.00002 - 69 Torsion 5 1 2 7 -66.37667 -0.00002 - 70 Torsion 5 1 4 6 -121.37105 0.00001 - 71 Torsion 5 1 6 8 99.70151 -0.00001 - 72 Torsion 5 4 1 6 121.37105 -0.00001 - 73 Torsion 5 4 1 7 66.14959 -0.00000 - 74 Torsion 5 4 6 8 97.98938 0.00001 - 75 Torsion 6 1 2 7 -121.58364 -0.00000 - 76 Torsion 6 2 1 7 121.58364 0.00000 - 77 Torsion 6 4 1 7 -55.22146 0.00000 - 78 Torsion 7 1 6 8 -172.18784 0.00001 - 79 Torsion 7 2 6 8 -98.07903 -0.00001 + 6 Stretch 2 6 1.90372 -0.00000 + 7 Stretch 2 7 1.86620 0.00000 + 8 Stretch 3 8 0.77469 -0.00026 + 9 Stretch 4 5 1.86282 -0.00009 + 10 Stretch 4 6 1.90388 0.00002 + 11 Stretch 6 8 2.14969 0.00005 + 12 Bend 1 2 6 85.63946 -0.00003 + 13 Bend 1 2 7 99.74362 0.00001 + 14 Bend 1 4 5 99.80396 0.00001 + 15 Bend 1 4 6 85.70064 -0.00002 + 16 Bend 1 5 4 40.84537 0.00002 + 17 Bend 1 6 8 164.78147 -0.00001 + 18 Bend 1 6 2 47.50452 0.00003 + 19 Bend 1 6 4 47.43322 0.00001 + 20 Bend 1 7 2 40.86204 0.00001 + 21 Bend 2 1 4 91.26769 0.00001 + 22 Bend 2 1 5 100.25215 -0.00001 + 23 Bend 2 1 6 46.85602 -0.00000 + 24 Bend 2 1 7 39.39435 -0.00001 + 25 Bend 2 6 8 142.67357 -0.00002 + 26 Bend 2 6 4 92.43170 0.00003 + 27 Bend 3 8 6 79.61062 0.00002 + 28 Bend 4 1 5 39.35067 -0.00003 + 29 Bend 4 1 6 46.86613 0.00001 + 30 Bend 4 1 7 100.39041 -0.00000 + 31 Bend 4 6 8 124.89469 -0.00001 + 32 Bend 5 1 6 73.26799 -0.00002 + 33 Bend 5 1 7 83.51588 0.00001 + 34 Bend 5 4 6 121.60968 -0.00001 + 35 Bend 6 1 7 73.38007 -0.00001 + 36 Bend 6 2 7 121.82856 0.00001 + 37 Torsion 1 2 6 8 163.08959 -0.00000 + 38 Torsion 1 2 6 4 -16.83079 -0.00001 + 39 Torsion 1 4 6 8 -163.09055 0.00001 + 40 Torsion 1 4 6 2 16.85059 0.00002 + 41 Torsion 1 5 4 6 90.97501 -0.00002 + 42 Torsion 1 6 8 3 124.04920 -0.00001 + 43 Torsion 1 6 2 7 98.76829 -0.00001 + 44 Torsion 1 6 4 5 -98.87257 -0.00000 + 45 Torsion 1 7 2 6 -90.90467 0.00003 + 46 Torsion 2 1 4 5 104.70122 -0.00002 + 47 Torsion 2 1 4 6 -16.65836 -0.00001 + 48 Torsion 2 1 5 4 -79.33177 -0.00001 + 49 Torsion 2 1 6 8 -137.78622 0.00000 + 50 Torsion 2 1 6 4 156.87180 -0.00001 + 51 Torsion 2 6 8 3 -1.16204 -0.00001 + 52 Torsion 2 6 1 4 -156.87180 0.00001 + 53 Torsion 2 6 1 5 -122.44335 -0.00001 + 54 Torsion 2 6 1 7 -34.35326 0.00001 + 55 Torsion 2 6 4 5 -82.02198 0.00001 + 56 Torsion 2 7 1 4 79.17370 0.00001 + 57 Torsion 2 7 1 5 114.87474 -0.00002 + 58 Torsion 2 7 1 6 40.44718 0.00000 + 59 Torsion 3 8 6 4 178.74097 -0.00000 + 60 Torsion 4 1 2 6 16.66120 0.00001 + 61 Torsion 4 1 2 7 -104.91000 0.00001 + 62 Torsion 4 1 6 8 65.34198 0.00001 + 63 Torsion 4 5 1 6 -40.59465 -0.00002 + 64 Torsion 4 5 1 7 -115.14318 -0.00001 + 65 Torsion 4 6 1 5 34.42845 -0.00002 + 66 Torsion 4 6 1 7 122.51854 -0.00000 + 67 Torsion 4 6 2 7 81.93750 -0.00002 + 68 Torsion 5 1 2 6 55.21565 -0.00002 + 69 Torsion 5 1 2 7 -66.35555 -0.00002 + 70 Torsion 5 1 4 6 -121.35959 0.00001 + 71 Torsion 5 1 6 8 99.77043 -0.00001 + 72 Torsion 5 4 1 6 121.35959 -0.00001 + 73 Torsion 5 4 1 7 66.12826 -0.00000 + 74 Torsion 5 4 6 8 98.03688 0.00001 + 75 Torsion 6 1 2 7 -121.57119 -0.00000 + 76 Torsion 6 2 1 7 121.57119 0.00000 + 77 Torsion 6 4 1 7 -55.23133 0.00000 + 78 Torsion 7 1 6 8 -172.13948 0.00001 + 79 Torsion 7 2 6 8 -98.14212 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6383,37 +6383,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 232.0 - Time prior to 1st pass: 232.0 + Time after variat. SCF: 125.6 + Time prior to 1st pass: 125.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343248400 -5.19D+01 7.38D-05 2.78D-06 233.0 - 4.27D-05 2.98D-06 - d= 0,ls=0.0,diis 2 -31.9343264623 -1.62D-06 4.07D-05 5.84D-08 233.9 - 7.09D-06 3.55D-08 - d= 0,ls=0.0,diis 3 -31.9343263985 6.38D-08 2.51D-05 8.76D-08 234.8 - 4.82D-06 5.49D-08 - d= 0,ls=0.0,diis 4 -31.9343265386 -1.40D-07 3.34D-06 2.12D-09 235.7 - 7.34D-07 1.20D-09 - d= 0,ls=0.0,diis 5 -31.9343265421 -3.46D-09 5.27D-07 1.03D-10 236.5 - 1.66D-07 8.03D-11 + d= 0,ls=0.0,diis 1 -31.9343257332 -5.19D+01 7.41D-05 2.92D-06 126.2 + 4.30D-05 3.13D-06 + d= 0,ls=0.0,diis 2 -31.9343274207 -1.69D-06 3.95D-05 5.52D-08 126.7 + 6.87D-06 3.36D-08 + d= 0,ls=0.0,diis 3 -31.9343273617 5.90D-08 2.44D-05 8.19D-08 127.2 + 4.68D-06 5.12D-08 + d= 0,ls=0.0,diis 4 -31.9343274927 -1.31D-07 3.33D-06 2.07D-09 127.6 + 7.32D-07 1.17D-09 + d= 0,ls=0.0,diis 5 -31.9343274961 -3.38D-09 5.34D-07 1.06D-10 128.1 + 1.67D-07 8.20D-11 - Total DFT energy = -31.934326542085 - One electron energy = -78.895036712608 - Coulomb energy = 35.358075807645 - Exchange-Corr. energy = -8.392788438396 - Nuclear repulsion energy = 19.995422801274 + Total DFT energy = -31.934327496119 + One electron energy = -78.895414313069 + Coulomb energy = 35.358253942248 + Exchange-Corr. energy = -8.392790193118 + Nuclear repulsion energy = 19.995623067820 - Numeric. integr. density = 14.999997889602 + Numeric. integr. density = 14.999997871541 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -6423,7 +6423,7 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.1D-06 hess= 5.0D-07 energy= -31.934327 mode=accept + step= 1.00 grad=-2.1D-06 hess= 5.1D-07 energy= -31.934327 mode=accept new step= 1.00 predicted energy= -31.934327 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6446,14 +6446,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10269254 0.94957978 1.42154079 - 2 h 1.0000 -1.36345062 0.15066509 0.46945016 - 3 h 1.0000 -0.83047538 -3.19058393 -0.59591521 - 4 h 1.0000 1.35990889 -0.20171382 0.53631151 - 5 li 3.0000 2.10453369 1.00988627 -0.66970200 - 6 li 3.0000 -0.15096432 -1.26447276 0.07819827 - 7 li 3.0000 -1.72092061 1.50797144 -0.76023998 - 8 h 1.0000 -0.06375124 -3.29731014 -0.61719424 + 1 li 3.0000 0.10265896 0.94929579 1.42173448 + 2 h 1.0000 -1.36353611 0.15073442 0.46932150 + 3 h 1.0000 -0.83040521 -3.19073541 -0.59583202 + 4 h 1.0000 1.35991526 -0.20173861 0.53617099 + 5 li 3.0000 2.10422037 1.01005373 -0.66973586 + 6 li 3.0000 -0.15104882 -1.26443059 0.07788261 + 7 li 3.0000 -1.72056952 1.50832169 -0.76019499 + 8 h 1.0000 -0.06366197 -3.29747909 -0.61689742 Atomic Mass ----------- @@ -6462,13 +6462,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9954228013 + Effective nuclear repulsion energy (a.u.) 19.9956230678 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2045733918 0.1321889152 0.0038615585 + 0.2042698342 0.1332316526 0.0034426508 NWChem DFT Module @@ -6479,7 +6479,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934326542085 + Total DFT energy = -31.934327496119 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6489,20 +6489,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194061 1.794446 2.686323 0.000031 -0.000056 0.000064 - 2 h -2.576548 0.284716 0.887132 -0.000077 -0.000022 -0.000071 - 3 h -1.569371 -6.029329 -1.126116 0.000431 -0.000114 -0.000012 - 4 h 2.569855 -0.381184 1.013482 0.000081 0.000050 -0.000031 - 5 li 3.976992 1.908408 -1.265553 -0.000055 -0.000054 0.000036 - 6 li -0.285281 -2.389507 0.147773 0.000087 0.000135 0.000015 - 7 li -3.252068 2.849653 -1.436645 -0.000016 0.000025 -0.000016 - 8 h -0.120472 -6.231013 -1.166328 -0.000482 0.000035 0.000015 + 1 li 0.193997 1.793909 2.686689 0.000032 -0.000056 0.000064 + 2 h -2.576710 0.284847 0.886889 -0.000082 -0.000021 -0.000074 + 3 h -1.569238 -6.029616 -1.125959 0.000422 -0.000113 -0.000012 + 4 h 2.569867 -0.381231 1.013216 0.000087 0.000053 -0.000034 + 5 li 3.976400 1.908725 -1.265617 -0.000058 -0.000056 0.000039 + 6 li -0.285441 -2.389427 0.147177 0.000087 0.000136 0.000016 + 7 li -3.251405 2.850315 -1.436560 -0.000015 0.000025 -0.000014 + 8 h -0.120304 -6.231332 -1.165767 -0.000472 0.000032 0.000014 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 25 -31.93432654 -1.6D-06 0.00044 0.00005 0.00609 0.02129 239.1 +@ 25 -31.93432750 -1.6D-06 0.00043 0.00005 0.00620 0.02178 129.6 @@ -6514,85 +6514,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92206 0.00003 - 2 Stretch 1 4 1.92086 0.00000 - 3 Stretch 1 5 2.89557 -0.00003 - 4 Stretch 1 6 2.60210 -0.00001 - 5 Stretch 1 7 2.89785 0.00003 - 6 Stretch 2 6 1.90416 -0.00000 + 1 Stretch 1 2 1.92211 0.00003 + 2 Stretch 1 4 1.92088 0.00000 + 3 Stretch 1 5 2.89555 -0.00003 + 4 Stretch 1 6 2.60209 -0.00001 + 5 Stretch 1 7 2.89784 0.00003 + 6 Stretch 2 6 1.90422 0.00000 7 Stretch 2 7 1.86607 0.00001 - 8 Stretch 3 8 0.77441 -0.00044 - 9 Stretch 4 5 1.86465 -0.00005 - 10 Stretch 4 6 1.90317 0.00000 - 11 Stretch 6 8 2.15026 0.00007 - 12 Bend 1 2 6 85.69715 -0.00002 - 13 Bend 1 2 7 99.80028 0.00001 - 14 Bend 1 4 5 99.78704 0.00001 - 15 Bend 1 4 6 85.75799 -0.00001 - 16 Bend 1 5 4 40.82305 0.00001 - 17 Bend 1 6 8 165.33193 -0.00001 - 18 Bend 1 6 2 47.44044 0.00002 - 19 Bend 1 6 4 47.40640 0.00000 - 20 Bend 1 7 2 40.81299 0.00000 - 21 Bend 2 1 4 91.25178 0.00000 - 22 Bend 2 1 5 100.26858 -0.00001 - 23 Bend 2 1 6 46.86241 0.00000 - 24 Bend 2 1 7 39.38672 -0.00001 - 25 Bend 2 6 8 142.64356 -0.00001 - 26 Bend 2 6 4 92.35206 0.00002 - 27 Bend 3 8 6 79.66904 0.00004 - 28 Bend 4 1 5 39.38991 -0.00001 - 29 Bend 4 1 6 46.83560 0.00000 - 30 Bend 4 1 7 100.39307 0.00000 - 31 Bend 4 6 8 124.99941 -0.00001 - 32 Bend 5 1 6 73.27763 -0.00001 - 33 Bend 5 1 7 83.52855 0.00000 - 34 Bend 5 4 6 121.61308 -0.00001 - 35 Bend 6 1 7 73.37694 -0.00000 - 36 Bend 6 2 7 121.81254 0.00000 - 37 Torsion 1 2 6 8 164.07941 -0.00000 - 38 Torsion 1 2 6 4 -16.79788 -0.00001 - 39 Torsion 1 4 6 8 -163.84249 0.00001 - 40 Torsion 1 4 6 2 16.80733 0.00001 - 41 Torsion 1 5 4 6 91.03332 -0.00001 - 42 Torsion 1 6 8 3 123.79252 -0.00001 - 43 Torsion 1 6 2 7 98.87023 -0.00001 - 44 Torsion 1 6 4 5 -98.88783 -0.00000 - 45 Torsion 1 7 2 6 -91.00578 0.00002 - 46 Torsion 2 1 4 5 104.73588 -0.00001 - 47 Torsion 2 1 4 6 -16.63585 -0.00000 - 48 Torsion 2 1 5 4 -79.30114 -0.00001 - 49 Torsion 2 1 6 8 -138.90584 0.00000 - 50 Torsion 2 1 6 4 156.90634 -0.00001 - 51 Torsion 2 6 8 3 -3.27645 -0.00001 - 52 Torsion 2 6 1 4 -156.90634 0.00001 - 53 Torsion 2 6 1 5 -122.45216 -0.00000 - 54 Torsion 2 6 1 7 -34.35021 0.00001 - 55 Torsion 2 6 4 5 -82.08050 0.00001 - 56 Torsion 2 7 1 4 79.14115 0.00000 - 57 Torsion 2 7 1 5 114.89059 -0.00001 - 58 Torsion 2 7 1 6 40.45639 0.00000 - 59 Torsion 3 8 6 4 177.79363 -0.00000 - 60 Torsion 4 1 2 6 16.62834 0.00001 - 61 Torsion 4 1 2 7 -104.93653 0.00000 - 62 Torsion 4 1 6 8 64.18782 0.00001 - 63 Torsion 4 5 1 6 -40.56133 -0.00001 - 64 Torsion 4 5 1 7 -115.10269 -0.00001 - 65 Torsion 4 6 1 5 34.45418 -0.00001 - 66 Torsion 4 6 1 7 122.55613 0.00000 - 67 Torsion 4 6 2 7 82.07234 -0.00001 - 68 Torsion 5 1 2 6 55.21604 -0.00001 - 69 Torsion 5 1 2 7 -66.34883 -0.00001 - 70 Torsion 5 1 4 6 -121.37173 0.00001 - 71 Torsion 5 1 6 8 98.64200 -0.00000 - 72 Torsion 5 4 1 6 121.37173 -0.00001 - 73 Torsion 5 4 1 7 66.17557 -0.00001 - 74 Torsion 5 4 6 8 97.26967 0.00000 - 75 Torsion 6 1 2 7 -121.56487 -0.00000 - 76 Torsion 6 2 1 7 121.56487 0.00000 - 77 Torsion 6 4 1 7 -55.19616 0.00000 - 78 Torsion 7 1 6 8 -173.25604 0.00001 - 79 Torsion 7 2 6 8 -97.05036 -0.00001 + 8 Stretch 3 8 0.77442 -0.00043 + 9 Stretch 4 5 1.86458 -0.00005 + 10 Stretch 4 6 1.90325 0.00001 + 11 Stretch 6 8 2.15027 0.00007 + 12 Bend 1 2 6 85.69366 -0.00002 + 13 Bend 1 2 7 99.79779 0.00001 + 14 Bend 1 4 5 99.78777 0.00001 + 15 Bend 1 4 6 85.75478 -0.00001 + 16 Bend 1 5 4 40.82391 0.00001 + 17 Bend 1 6 8 165.30304 -0.00001 + 18 Bend 1 6 2 47.44209 0.00002 + 19 Bend 1 6 4 47.40718 0.00000 + 20 Bend 1 7 2 40.81485 0.00000 + 21 Bend 2 1 4 91.25381 0.00001 + 22 Bend 2 1 5 100.25940 -0.00001 + 23 Bend 2 1 6 46.86426 0.00000 + 24 Bend 2 1 7 39.38737 -0.00001 + 25 Bend 2 6 8 142.65142 -0.00001 + 26 Bend 2 6 4 92.35226 0.00002 + 27 Bend 3 8 6 79.66819 0.00004 + 28 Bend 4 1 5 39.38832 -0.00001 + 29 Bend 4 1 6 46.83804 0.00001 + 30 Bend 4 1 7 100.38578 0.00000 + 31 Bend 4 6 8 124.99179 -0.00001 + 32 Bend 5 1 6 73.27459 -0.00001 + 33 Bend 5 1 7 83.51215 0.00000 + 34 Bend 5 4 6 121.60439 -0.00001 + 35 Bend 6 1 7 73.37616 -0.00000 + 36 Bend 6 2 7 121.80644 0.00000 + 37 Torsion 1 2 6 8 164.03209 -0.00000 + 38 Torsion 1 2 6 4 -16.80514 -0.00001 + 39 Torsion 1 4 6 8 -163.80515 0.00001 + 40 Torsion 1 4 6 2 16.81483 0.00001 + 41 Torsion 1 5 4 6 91.02836 -0.00001 + 42 Torsion 1 6 8 3 123.76000 -0.00001 + 43 Torsion 1 6 2 7 98.86501 -0.00001 + 44 Torsion 1 6 4 5 -98.88654 -0.00000 + 45 Torsion 1 7 2 6 -90.99895 0.00002 + 46 Torsion 2 1 4 5 104.71908 -0.00001 + 47 Torsion 2 1 4 6 -16.64334 -0.00001 + 48 Torsion 2 1 5 4 -79.31549 -0.00001 + 49 Torsion 2 1 6 8 -138.86650 0.00000 + 50 Torsion 2 1 6 4 156.89640 -0.00001 + 51 Torsion 2 6 8 3 -3.23359 -0.00001 + 52 Torsion 2 6 1 4 -156.89640 0.00001 + 53 Torsion 2 6 1 5 -122.43903 -0.00000 + 54 Torsion 2 6 1 7 -34.35374 0.00001 + 55 Torsion 2 6 4 5 -82.07171 0.00001 + 56 Torsion 2 7 1 4 79.15403 0.00000 + 57 Torsion 2 7 1 5 114.89723 -0.00001 + 58 Torsion 2 7 1 6 40.46161 0.00000 + 59 Torsion 3 8 6 4 177.78753 -0.00000 + 60 Torsion 4 1 2 6 16.63600 0.00001 + 61 Torsion 4 1 2 7 -104.92210 0.00000 + 62 Torsion 4 1 6 8 64.23710 0.00001 + 63 Torsion 4 5 1 6 -40.56892 -0.00001 + 64 Torsion 4 5 1 7 -115.11418 -0.00001 + 65 Torsion 4 6 1 5 34.45737 -0.00001 + 66 Torsion 4 6 1 7 122.54265 0.00000 + 67 Torsion 4 6 2 7 82.05987 -0.00001 + 68 Torsion 5 1 2 6 55.22435 -0.00001 + 69 Torsion 5 1 2 7 -66.33375 -0.00001 + 70 Torsion 5 1 4 6 -121.36242 0.00001 + 71 Torsion 5 1 6 8 98.69447 -0.00000 + 72 Torsion 5 4 1 6 121.36242 -0.00001 + 73 Torsion 5 4 1 7 66.15614 -0.00001 + 74 Torsion 5 4 6 8 97.30831 0.00000 + 75 Torsion 6 1 2 7 -121.55810 -0.00000 + 76 Torsion 6 2 1 7 121.55810 0.00000 + 77 Torsion 6 4 1 7 -55.20628 0.00000 + 78 Torsion 7 1 6 8 -173.22024 0.00001 + 79 Torsion 7 2 6 8 -97.10290 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6609,37 +6609,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 239.2 - Time prior to 1st pass: 239.3 + Time after variat. SCF: 129.6 + Time prior to 1st pass: 129.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343265979 -5.19D+01 7.50D-05 1.36D-06 240.2 - 5.01D-05 1.72D-06 - d= 0,ls=0.0,diis 2 -31.9343278456 -1.25D-06 5.33D-05 1.03D-07 241.1 - 8.61D-06 6.05D-08 - d= 0,ls=0.0,diis 3 -31.9343277651 8.04D-08 3.08D-05 1.34D-07 242.0 - 5.95D-06 8.34D-08 - d= 0,ls=0.0,diis 4 -31.9343279841 -2.19D-07 3.76D-06 2.78D-09 242.9 - 7.73D-07 1.46D-09 - d= 0,ls=0.0,diis 5 -31.9343279888 -4.69D-09 4.79D-07 1.13D-10 243.9 - 1.98D-07 9.38D-11 + d= 0,ls=0.0,diis 1 -31.9343275200 -5.19D+01 7.61D-05 1.47D-06 130.2 + 5.12D-05 1.85D-06 + d= 0,ls=0.0,diis 2 -31.9343288487 -1.33D-06 5.32D-05 1.01D-07 130.7 + 8.57D-06 5.99D-08 + d= 0,ls=0.0,diis 3 -31.9343287674 8.13D-08 3.07D-05 1.34D-07 131.2 + 5.95D-06 8.33D-08 + d= 0,ls=0.0,diis 4 -31.9343289848 -2.17D-07 3.84D-06 2.86D-09 131.7 + 7.87D-07 1.49D-09 + d= 0,ls=0.0,diis 5 -31.9343289896 -4.80D-09 4.91D-07 1.18D-10 132.2 + 2.01D-07 9.75D-11 - Total DFT energy = -31.934327988773 - One electron energy = -78.898398036780 - Coulomb energy = 35.359845633718 - Exchange-Corr. energy = -8.392784057554 - Nuclear repulsion energy = 19.997008471842 + Total DFT energy = -31.934328989649 + One electron energy = -78.898511190565 + Coulomb energy = 35.359898192263 + Exchange-Corr. energy = -8.392788851682 + Nuclear repulsion energy = 19.997072860335 - Numeric. integr. density = 14.999998831297 + Numeric. integr. density = 14.999998820053 - Total iterative time = 4.6s + Total iterative time = 2.6s @@ -6649,8 +6649,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.9D-06 hess= 5.0D-07 energy= -31.934328 mode=accept - new step= 1.00 predicted energy= -31.934328 + step= 1.00 grad=-2.0D-06 hess= 5.1D-07 energy= -31.934329 mode=accept + new step= 1.00 predicted energy= -31.934329 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6672,14 +6672,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10256678 0.95298246 1.42059910 - 2 h 1.0000 -1.36180513 0.15071153 0.47236878 - 3 h 1.0000 -0.83162350 -3.18832086 -0.59591911 - 4 h 1.0000 1.35945714 -0.20100052 0.53991206 - 5 li 3.0000 2.10480913 1.00783568 -0.67145030 - 6 li 3.0000 -0.14969754 -1.26618921 0.08441790 - 7 li 3.0000 -1.72127698 1.50183014 -0.76329325 - 8 h 1.0000 -0.06485694 -3.29382729 -0.62418588 + 1 li 3.0000 0.10252439 0.95280826 1.42072334 + 2 h 1.0000 -1.36186785 0.15080186 0.47223662 + 3 h 1.0000 -0.83156846 -3.18862183 -0.59556040 + 4 h 1.0000 1.35944881 -0.20101393 0.53984598 + 5 li 3.0000 2.10457118 1.00795226 -0.67144373 + 6 li 3.0000 -0.14975056 -1.26617407 0.08423892 + 7 li 3.0000 -1.72099490 1.50215709 -0.76328142 + 8 h 1.0000 -0.06478964 -3.29388772 -0.62431001 Atomic Mass ----------- @@ -6688,13 +6688,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9970084718 + Effective nuclear repulsion energy (a.u.) 19.9970728603 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2085799334 0.1076010830 0.0056619626 + 0.2083860984 0.1086762344 0.0055246218 NWChem DFT Module @@ -6705,7 +6705,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934327988773 + Total DFT energy = -31.934328989649 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6715,20 +6715,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.193823 1.800876 2.684543 0.000006 -0.000055 0.000041 - 2 h -2.573439 0.284803 0.892648 -0.000004 0.000008 -0.000032 - 3 h -1.571541 -6.025053 -1.126124 0.000365 -0.000095 -0.000015 - 4 h 2.569001 -0.379836 1.020286 -0.000011 0.000005 0.000028 - 5 li 3.977513 1.904533 -1.268857 -0.000016 0.000002 -0.000017 - 6 li -0.282887 -2.392751 0.159527 0.000091 0.000090 0.000001 - 7 li -3.252742 2.838047 -1.442415 -0.000017 0.000014 -0.000019 - 8 h -0.122562 -6.224431 -1.179540 -0.000415 0.000032 0.000013 + 1 li 0.193743 1.800547 2.684778 0.000006 -0.000055 0.000041 + 2 h -2.573557 0.284974 0.892398 -0.000007 0.000010 -0.000035 + 3 h -1.571437 -6.025622 -1.125446 0.000367 -0.000097 -0.000015 + 4 h 2.568986 -0.379861 1.020161 -0.000007 0.000007 0.000026 + 5 li 3.977063 1.904754 -1.268845 -0.000019 -0.000001 -0.000015 + 6 li -0.282988 -2.392722 0.159188 0.000093 0.000090 0.000002 + 7 li -3.252209 2.838665 -1.442393 -0.000016 0.000014 -0.000017 + 8 h -0.122435 -6.224545 -1.179775 -0.000417 0.000031 0.000013 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 26 -31.93432799 -1.4D-06 0.00038 0.00004 0.00552 0.01322 246.3 +@ 26 -31.93432899 -1.5D-06 0.00038 0.00004 0.00566 0.01401 133.6 @@ -6740,85 +6740,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92020 0.00000 - 2 Stretch 1 4 1.92017 -0.00001 - 3 Stretch 1 5 2.89632 -0.00000 + 1 Stretch 1 2 1.92023 0.00001 + 2 Stretch 1 4 1.92018 -0.00001 + 3 Stretch 1 5 2.89627 -0.00001 4 Stretch 1 6 2.60264 -0.00001 - 5 Stretch 1 7 2.89776 0.00002 - 6 Stretch 2 6 1.90455 -0.00000 + 5 Stretch 1 7 2.89774 0.00002 + 6 Stretch 2 6 1.90462 -0.00000 7 Stretch 2 7 1.86591 0.00001 - 8 Stretch 3 8 0.77451 -0.00038 - 9 Stretch 4 5 1.86661 0.00000 - 10 Stretch 4 6 1.90254 -0.00001 - 11 Stretch 6 8 2.14957 0.00006 - 12 Bend 1 2 6 85.76025 -0.00001 - 13 Bend 1 2 7 99.86953 0.00001 - 14 Bend 1 4 5 99.77751 0.00000 - 15 Bend 1 4 6 85.81681 0.00000 - 16 Bend 1 5 4 40.79392 -0.00000 - 17 Bend 1 6 8 165.86229 -0.00000 - 18 Bend 1 6 2 47.37229 0.00001 - 19 Bend 1 6 4 47.37593 -0.00000 - 20 Bend 1 7 2 40.75623 -0.00000 - 21 Bend 2 1 4 91.23787 -0.00000 - 22 Bend 2 1 5 100.27781 -0.00000 - 23 Bend 2 1 6 46.86746 0.00000 - 24 Bend 2 1 7 39.37423 -0.00000 - 25 Bend 2 6 8 142.56314 -0.00000 - 26 Bend 2 6 4 92.26621 0.00000 - 27 Bend 3 8 6 79.65340 0.00003 - 28 Bend 4 1 5 39.42857 0.00000 - 29 Bend 4 1 6 46.80725 -0.00000 - 30 Bend 4 1 7 100.37866 0.00000 - 31 Bend 4 6 8 125.15114 0.00000 - 32 Bend 5 1 6 73.28104 -0.00000 - 33 Bend 5 1 7 83.52032 -0.00000 - 34 Bend 5 4 6 121.59796 -0.00000 - 35 Bend 6 1 7 73.35588 0.00000 - 36 Bend 6 2 7 121.76384 0.00000 - 37 Torsion 1 2 6 8 164.97470 -0.00000 - 38 Torsion 1 2 6 4 -16.75981 -0.00000 - 39 Torsion 1 4 6 8 -164.53066 0.00000 - 40 Torsion 1 4 6 2 16.75880 0.00000 - 41 Torsion 1 5 4 6 91.09455 0.00000 - 42 Torsion 1 6 8 3 124.24954 -0.00000 - 43 Torsion 1 6 2 7 98.98950 0.00000 - 44 Torsion 1 6 4 5 -98.91226 -0.00000 - 45 Torsion 1 7 2 6 -91.11507 0.00001 - 46 Torsion 2 1 4 5 104.75656 -0.00001 - 47 Torsion 2 1 4 6 -16.60888 -0.00000 - 48 Torsion 2 1 5 4 -79.28279 -0.00001 - 49 Torsion 2 1 6 8 -139.81939 0.00000 - 50 Torsion 2 1 6 4 156.94671 -0.00000 - 51 Torsion 2 6 8 3 -4.40451 -0.00000 - 52 Torsion 2 6 1 4 -156.94671 0.00000 - 53 Torsion 2 6 1 5 -122.45830 0.00001 - 54 Torsion 2 6 1 7 -34.36013 0.00000 - 55 Torsion 2 6 4 5 -82.15346 0.00000 - 56 Torsion 2 7 1 4 79.13160 -0.00000 - 57 Torsion 2 7 1 5 114.92659 0.00000 - 58 Torsion 2 7 1 6 40.48580 -0.00000 - 59 Torsion 3 8 6 4 177.71536 -0.00000 - 60 Torsion 4 1 2 6 16.59204 0.00000 - 61 Torsion 4 1 2 7 -104.93464 -0.00000 - 62 Torsion 4 1 6 8 63.23390 0.00000 - 63 Torsion 4 5 1 6 -40.54097 -0.00000 - 64 Torsion 4 5 1 7 -115.06252 -0.00000 - 65 Torsion 4 6 1 5 34.48841 0.00000 - 66 Torsion 4 6 1 7 122.58658 0.00000 - 67 Torsion 4 6 2 7 82.22968 0.00000 - 68 Torsion 5 1 2 6 55.21430 0.00001 - 69 Torsion 5 1 2 7 -66.31238 0.00000 - 70 Torsion 5 1 4 6 -121.36544 0.00000 - 71 Torsion 5 1 6 8 97.72231 0.00001 - 72 Torsion 5 4 1 6 121.36544 -0.00000 - 73 Torsion 5 4 1 7 66.21008 -0.00000 - 74 Torsion 5 4 6 8 96.55708 0.00000 - 75 Torsion 6 1 2 7 -121.52668 -0.00000 - 76 Torsion 6 2 1 7 121.52668 0.00000 - 77 Torsion 6 4 1 7 -55.15536 -0.00000 - 78 Torsion 7 1 6 8 -174.17952 0.00000 - 79 Torsion 7 2 6 8 -96.03581 0.00000 + 8 Stretch 3 8 0.77450 -0.00038 + 9 Stretch 4 5 1.86656 0.00000 + 10 Stretch 4 6 1.90258 -0.00001 + 11 Stretch 6 8 2.14962 0.00006 + 12 Bend 1 2 6 85.75719 -0.00001 + 13 Bend 1 2 7 99.86689 0.00001 + 14 Bend 1 4 5 99.77688 0.00000 + 15 Bend 1 4 6 85.81497 0.00000 + 16 Bend 1 5 4 40.79511 -0.00000 + 17 Bend 1 6 8 165.85214 -0.00000 + 18 Bend 1 6 2 47.37318 0.00001 + 19 Bend 1 6 4 47.37632 -0.00000 + 20 Bend 1 7 2 40.75786 -0.00000 + 21 Bend 2 1 4 91.23945 0.00000 + 22 Bend 2 1 5 100.27073 -0.00000 + 23 Bend 2 1 6 46.86963 0.00000 + 24 Bend 2 1 7 39.37525 -0.00000 + 25 Bend 2 6 8 142.56793 -0.00000 + 26 Bend 2 6 4 92.26550 0.00000 + 27 Bend 3 8 6 79.65525 0.00003 + 28 Bend 4 1 5 39.42801 0.00000 + 29 Bend 4 1 6 46.80871 -0.00000 + 30 Bend 4 1 7 100.37480 0.00000 + 31 Bend 4 6 8 125.14722 0.00000 + 32 Bend 5 1 6 73.27928 -0.00000 + 33 Bend 5 1 7 83.50858 -0.00000 + 34 Bend 5 4 6 121.59221 -0.00000 + 35 Bend 6 1 7 73.35775 0.00000 + 36 Bend 6 2 7 121.76271 0.00000 + 37 Torsion 1 2 6 8 164.96104 -0.00000 + 38 Torsion 1 2 6 4 -16.76636 -0.00000 + 39 Torsion 1 4 6 8 -164.51849 0.00000 + 40 Torsion 1 4 6 2 16.76549 0.00000 + 41 Torsion 1 5 4 6 91.09091 0.00000 + 42 Torsion 1 6 8 3 124.19799 -0.00000 + 43 Torsion 1 6 2 7 98.98448 0.00000 + 44 Torsion 1 6 4 5 -98.91027 -0.00000 + 45 Torsion 1 7 2 6 -91.10957 0.00001 + 46 Torsion 2 1 4 5 104.74342 -0.00001 + 47 Torsion 2 1 4 6 -16.61588 -0.00000 + 48 Torsion 2 1 5 4 -79.29412 -0.00001 + 49 Torsion 2 1 6 8 -139.81577 0.00000 + 50 Torsion 2 1 6 4 156.93760 -0.00000 + 51 Torsion 2 6 8 3 -4.44185 -0.00000 + 52 Torsion 2 6 1 4 -156.93760 0.00000 + 53 Torsion 2 6 1 5 -122.44672 0.00001 + 54 Torsion 2 6 1 7 -34.36130 0.00000 + 55 Torsion 2 6 4 5 -82.14478 0.00000 + 56 Torsion 2 7 1 4 79.13952 -0.00000 + 57 Torsion 2 7 1 5 114.93009 -0.00000 + 58 Torsion 2 7 1 6 40.48794 0.00000 + 59 Torsion 3 8 6 4 177.66923 -0.00000 + 60 Torsion 4 1 2 6 16.59884 0.00000 + 61 Torsion 4 1 2 7 -104.92616 -0.00000 + 62 Torsion 4 1 6 8 63.24663 0.00000 + 63 Torsion 4 5 1 6 -40.54580 -0.00000 + 64 Torsion 4 5 1 7 -115.07265 -0.00000 + 65 Torsion 4 6 1 5 34.49088 0.00000 + 66 Torsion 4 6 1 7 122.57630 0.00000 + 67 Torsion 4 6 2 7 82.21812 -0.00000 + 68 Torsion 5 1 2 6 55.22229 0.00000 + 69 Torsion 5 1 2 7 -66.30271 0.00000 + 70 Torsion 5 1 4 6 -121.35930 0.00000 + 71 Torsion 5 1 6 8 97.73751 0.00001 + 72 Torsion 5 4 1 6 121.35930 -0.00000 + 73 Torsion 5 4 1 7 66.19470 -0.00000 + 74 Torsion 5 4 6 8 96.57124 0.00000 + 75 Torsion 6 1 2 7 -121.52500 -0.00000 + 76 Torsion 6 2 1 7 121.52500 0.00000 + 77 Torsion 6 4 1 7 -55.16459 -0.00000 + 78 Torsion 7 1 6 8 -174.17708 0.00000 + 79 Torsion 7 2 6 8 -96.05449 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6835,37 +6835,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 246.4 - Time prior to 1st pass: 246.5 + Time after variat. SCF: 133.6 + Time prior to 1st pass: 133.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343279679 -5.19D+01 4.46D-05 7.73D-07 247.4 - 3.43D-05 9.37D-07 - d= 0,ls=0.0,diis 2 -31.9343286170 -6.49D-07 3.64D-05 4.55D-08 248.3 - 5.77D-06 2.69D-08 - d= 0,ls=0.0,diis 3 -31.9343285755 4.15D-08 2.12D-05 6.29D-08 249.2 - 4.03D-06 3.82D-08 - d= 0,ls=0.0,diis 4 -31.9343286790 -1.03D-07 2.78D-06 1.28D-09 250.1 - 5.10D-07 6.18D-10 - d= 0,ls=0.0,diis 5 -31.9343286811 -2.18D-09 3.87D-07 6.68D-11 251.0 - 1.39D-07 5.21D-11 + d= 0,ls=0.0,diis 1 -31.9343289601 -5.19D+01 4.63D-05 8.06D-07 134.2 + 3.61D-05 9.92D-07 + d= 0,ls=0.0,diis 2 -31.9343296599 -7.00D-07 3.73D-05 4.83D-08 134.7 + 5.91D-06 2.87D-08 + d= 0,ls=0.0,diis 3 -31.9343296180 4.19D-08 2.16D-05 6.55D-08 135.2 + 4.13D-06 3.99D-08 + d= 0,ls=0.0,diis 4 -31.9343297255 -1.08D-07 2.91D-06 1.40D-09 135.6 + 5.32D-07 6.71D-10 + d= 0,ls=0.0,diis 5 -31.9343297279 -2.39D-09 4.02D-07 7.23D-11 136.1 + 1.45D-07 5.64D-11 - Total DFT energy = -31.934328681139 - One electron energy = -78.903488536743 - Coulomb energy = 35.362377863923 - Exchange-Corr. energy = -8.392734308213 - Nuclear repulsion energy = 19.999516299894 + Total DFT energy = -31.934329727928 + One electron energy = -78.903756024000 + Coulomb energy = 35.362511647081 + Exchange-Corr. energy = -8.392742875793 + Nuclear repulsion energy = 19.999657524784 - Numeric. integr. density = 14.999999493691 + Numeric. integr. density = 14.999999514635 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -6875,8 +6875,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-9.5D-07 hess= 2.5D-07 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 + step= 1.00 grad=-1.0D-06 hess= 2.7D-07 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -6898,14 +6898,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10278178 0.95492114 1.41991740 - 2 h 1.0000 -1.36085611 0.14994961 0.47455779 - 3 h 1.0000 -0.83243791 -3.18339669 -0.60082239 - 4 h 1.0000 1.35960868 -0.20050666 0.54185963 - 5 li 3.0000 2.10478440 1.00622482 -0.67305532 - 6 li 3.0000 -0.14861602 -1.26753794 0.08855613 - 7 li 3.0000 -1.72204336 1.49693037 -0.76496001 - 8 h 1.0000 -0.06564849 -3.29256273 -0.62360395 + 1 li 3.0000 0.10274541 0.95488256 1.41997964 + 2 h 1.0000 -1.36084869 0.14998752 0.47450761 + 3 h 1.0000 -0.83244839 -3.18358080 -0.60046207 + 4 h 1.0000 1.35960367 -0.20049029 0.54191666 + 5 li 3.0000 2.10458729 1.00628474 -0.67308070 + 6 li 3.0000 -0.14859867 -1.26758894 0.08862735 + 7 li 3.0000 -1.72181375 1.49700865 -0.76505673 + 8 h 1.0000 -0.06565391 -3.29248151 -0.62398246 Atomic Mass ----------- @@ -6914,13 +6914,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9995162999 + Effective nuclear repulsion energy (a.u.) 19.9996575248 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2104900733 0.0852241950 0.0063602681 + 0.2105410691 0.0854078954 0.0064031261 NWChem DFT Module @@ -6931,7 +6931,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934328681139 + Total DFT energy = -31.934329727928 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -6941,20 +6941,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194229 1.804539 2.683255 -0.000003 -0.000055 0.000031 - 2 h -2.571645 0.283364 0.896784 0.000030 0.000020 -0.000013 - 3 h -1.573080 -6.015747 -1.135390 0.000139 -0.000036 -0.000002 - 4 h 2.569288 -0.378903 1.023966 -0.000053 -0.000012 0.000056 - 5 li 3.977466 1.901489 -1.271890 0.000003 0.000026 -0.000041 - 6 li -0.280844 -2.395299 0.167347 0.000085 0.000046 -0.000013 - 7 li -3.254190 2.828788 -1.445565 -0.000018 0.000004 -0.000022 - 8 h -0.124058 -6.222041 -1.178441 -0.000183 0.000008 0.000004 + 1 li 0.194161 1.804466 2.683372 -0.000003 -0.000055 0.000030 + 2 h -2.571631 0.283435 0.896689 0.000029 0.000021 -0.000014 + 3 h -1.573099 -6.016095 -1.134709 0.000146 -0.000039 -0.000003 + 4 h 2.569278 -0.378872 1.024074 -0.000052 -0.000012 0.000055 + 5 li 3.977093 1.901602 -1.271938 0.000002 0.000025 -0.000040 + 6 li -0.280811 -2.395396 0.167481 0.000087 0.000046 -0.000012 + 7 li -3.253756 2.828936 -1.445748 -0.000018 0.000005 -0.000021 + 8 h -0.124068 -6.221888 -1.179156 -0.000190 0.000008 0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 27 -31.93432868 -6.9D-07 0.00014 0.00002 0.00421 0.00935 253.5 +@ 27 -31.93432973 -7.4D-07 0.00015 0.00002 0.00436 0.00977 137.4 @@ -6966,85 +6966,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91935 -0.00000 - 2 Stretch 1 4 1.91979 -0.00002 - 3 Stretch 1 5 2.89675 0.00001 + 1 Stretch 1 2 1.91934 -0.00000 + 2 Stretch 1 4 1.91978 -0.00002 + 3 Stretch 1 5 2.89671 0.00000 4 Stretch 1 6 2.60289 -0.00001 - 5 Stretch 1 7 2.89784 0.00001 - 6 Stretch 2 6 1.90468 -0.00001 - 7 Stretch 2 7 1.86580 0.00001 - 8 Stretch 3 8 0.77486 -0.00014 + 5 Stretch 1 7 2.89781 0.00001 + 6 Stretch 2 6 1.90472 -0.00001 + 7 Stretch 2 7 1.86582 0.00001 + 8 Stretch 3 8 0.77485 -0.00015 9 Stretch 4 5 1.86749 0.00003 - 10 Stretch 4 6 1.90231 -0.00002 - 11 Stretch 6 8 2.14820 0.00002 - 12 Bend 1 2 6 85.79069 -0.00000 - 13 Bend 1 2 7 99.90739 0.00001 - 14 Bend 1 4 5 99.78050 -0.00000 - 15 Bend 1 4 6 85.84398 0.00001 - 16 Bend 1 5 4 40.77632 -0.00001 - 17 Bend 1 6 8 166.10066 0.00000 - 18 Bend 1 6 2 47.34134 0.00000 - 19 Bend 1 6 4 47.35986 -0.00000 - 20 Bend 1 7 2 40.72758 -0.00001 - 21 Bend 2 1 4 91.23429 -0.00000 - 22 Bend 2 1 5 100.28713 -0.00000 - 23 Bend 2 1 6 46.86797 0.00000 - 24 Bend 2 1 7 39.36504 0.00000 - 25 Bend 2 6 8 142.49556 -0.00000 - 26 Bend 2 6 4 92.22787 -0.00000 - 27 Bend 3 8 6 79.58517 0.00001 - 28 Bend 4 1 5 39.44317 0.00001 - 29 Bend 4 1 6 46.79616 -0.00000 - 30 Bend 4 1 7 100.36880 -0.00000 - 31 Bend 4 6 8 125.24869 0.00000 - 32 Bend 5 1 6 73.28014 0.00000 - 33 Bend 5 1 7 83.51973 -0.00001 - 34 Bend 5 4 6 121.58690 -0.00000 - 35 Bend 6 1 7 73.33540 0.00000 - 36 Bend 6 2 7 121.72508 0.00000 - 37 Torsion 1 2 6 8 165.33857 0.00000 - 38 Torsion 1 2 6 4 -16.73261 0.00000 - 39 Torsion 1 4 6 8 -164.81645 0.00000 - 40 Torsion 1 4 6 2 16.72748 0.00000 - 41 Torsion 1 5 4 6 91.12665 0.00001 - 42 Torsion 1 6 8 3 125.06332 -0.00000 - 43 Torsion 1 6 2 7 99.05182 0.00001 - 44 Torsion 1 6 4 5 -98.93213 -0.00000 - 45 Torsion 1 7 2 6 -91.16764 -0.00000 - 46 Torsion 2 1 4 5 104.77164 -0.00000 - 47 Torsion 2 1 4 6 -16.58690 -0.00000 - 48 Torsion 2 1 5 4 -79.27115 -0.00000 - 49 Torsion 2 1 6 8 -140.09685 0.00000 - 50 Torsion 2 1 6 4 156.97823 -0.00000 - 51 Torsion 2 6 8 3 -4.14390 -0.00000 - 52 Torsion 2 6 1 4 -156.97823 0.00000 - 53 Torsion 2 6 1 5 -122.47455 0.00001 - 54 Torsion 2 6 1 7 -34.37080 0.00000 - 55 Torsion 2 6 4 5 -82.20465 -0.00000 - 56 Torsion 2 7 1 4 79.13447 -0.00000 - 57 Torsion 2 7 1 5 114.94982 0.00000 - 58 Torsion 2 7 1 6 40.50910 -0.00000 - 59 Torsion 3 8 6 4 178.39063 -0.00000 - 60 Torsion 4 1 2 6 16.56685 -0.00000 - 61 Torsion 4 1 2 7 -104.92609 -0.00000 - 62 Torsion 4 1 6 8 62.92492 0.00000 - 63 Torsion 4 5 1 6 -40.53588 0.00000 - 64 Torsion 4 5 1 7 -115.03624 -0.00000 - 65 Torsion 4 6 1 5 34.50368 0.00001 - 66 Torsion 4 6 1 7 122.60743 0.00000 - 67 Torsion 4 6 2 7 82.31922 0.00001 - 68 Torsion 5 1 2 6 55.20147 0.00001 - 69 Torsion 5 1 2 7 -66.29147 0.00001 - 70 Torsion 5 1 4 6 -121.35854 0.00000 - 71 Torsion 5 1 6 8 97.42861 0.00001 - 72 Torsion 5 4 1 6 121.35854 -0.00000 - 73 Torsion 5 4 1 7 66.23371 -0.00000 - 74 Torsion 5 4 6 8 96.25142 -0.00000 - 75 Torsion 6 1 2 7 -121.49294 -0.00000 - 76 Torsion 6 2 1 7 121.49294 0.00000 - 77 Torsion 6 4 1 7 -55.12483 -0.00000 - 78 Torsion 7 1 6 8 -174.46765 0.00000 - 79 Torsion 7 2 6 8 -95.60960 0.00001 + 10 Stretch 4 6 1.90233 -0.00002 + 11 Stretch 6 8 2.14823 0.00003 + 12 Bend 1 2 6 85.78968 -0.00000 + 13 Bend 1 2 7 99.90593 0.00001 + 14 Bend 1 4 5 99.77853 -0.00000 + 15 Bend 1 4 6 85.84384 0.00001 + 16 Bend 1 5 4 40.77714 -0.00001 + 17 Bend 1 6 8 166.11228 0.00000 + 18 Bend 1 6 2 47.34091 0.00000 + 19 Bend 1 6 4 47.35950 -0.00000 + 20 Bend 1 7 2 40.72797 -0.00001 + 21 Bend 2 1 4 91.23461 -0.00000 + 22 Bend 2 1 5 100.28143 -0.00000 + 23 Bend 2 1 6 46.86941 0.00000 + 24 Bend 2 1 7 39.36609 0.00000 + 25 Bend 2 6 8 142.49407 -0.00000 + 26 Bend 2 6 4 92.22555 -0.00000 + 27 Bend 3 8 6 79.58627 0.00001 + 28 Bend 4 1 5 39.44433 0.00001 + 29 Bend 4 1 6 46.79666 -0.00000 + 30 Bend 4 1 7 100.36557 -0.00000 + 31 Bend 4 6 8 125.25175 0.00000 + 32 Bend 5 1 6 73.27966 0.00000 + 33 Bend 5 1 7 83.50989 -0.00001 + 34 Bend 5 4 6 121.58273 -0.00000 + 35 Bend 6 1 7 73.33715 0.00000 + 36 Bend 6 2 7 121.72469 0.00000 + 37 Torsion 1 2 6 8 165.36054 0.00000 + 38 Torsion 1 2 6 4 -16.73772 0.00000 + 39 Torsion 1 4 6 8 -164.83166 0.00000 + 40 Torsion 1 4 6 2 16.73257 0.00000 + 41 Torsion 1 5 4 6 91.12449 0.00001 + 42 Torsion 1 6 8 3 125.02927 -0.00000 + 43 Torsion 1 6 2 7 99.04948 0.00001 + 44 Torsion 1 6 4 5 -98.92962 -0.00000 + 45 Torsion 1 7 2 6 -91.16546 -0.00000 + 46 Torsion 2 1 4 5 104.76175 -0.00000 + 47 Torsion 2 1 4 6 -16.59250 -0.00000 + 48 Torsion 2 1 5 4 -79.27941 -0.00000 + 49 Torsion 2 1 6 8 -140.12619 0.00000 + 50 Torsion 2 1 6 4 156.97083 -0.00000 + 51 Torsion 2 6 8 3 -4.22380 -0.00000 + 52 Torsion 2 6 1 4 -156.97083 0.00000 + 53 Torsion 2 6 1 5 -122.46428 0.00001 + 54 Torsion 2 6 1 7 -34.37157 0.00000 + 55 Torsion 2 6 4 5 -82.19705 -0.00000 + 56 Torsion 2 7 1 4 79.13956 -0.00000 + 57 Torsion 2 7 1 5 114.95302 0.00000 + 58 Torsion 2 7 1 6 40.51011 -0.00000 + 59 Torsion 3 8 6 4 178.34398 -0.00000 + 60 Torsion 4 1 2 6 16.57218 -0.00000 + 61 Torsion 4 1 2 7 -104.92018 -0.00000 + 62 Torsion 4 1 6 8 62.90299 0.00000 + 63 Torsion 4 5 1 6 -40.53865 0.00000 + 64 Torsion 4 5 1 7 -115.04361 -0.00000 + 65 Torsion 4 6 1 5 34.50655 0.00001 + 66 Torsion 4 6 1 7 122.59926 0.00000 + 67 Torsion 4 6 2 7 82.31176 0.00001 + 68 Torsion 5 1 2 6 55.20918 0.00001 + 69 Torsion 5 1 2 7 -66.28318 0.00001 + 70 Torsion 5 1 4 6 -121.35425 0.00000 + 71 Torsion 5 1 6 8 97.40953 0.00001 + 72 Torsion 5 4 1 6 121.35425 -0.00000 + 73 Torsion 5 4 1 7 66.22201 -0.00000 + 74 Torsion 5 4 6 8 96.23872 -0.00000 + 75 Torsion 6 1 2 7 -121.49236 -0.00000 + 76 Torsion 6 2 1 7 121.49236 0.00000 + 77 Torsion 6 4 1 7 -55.13224 -0.00000 + 78 Torsion 7 1 6 8 -174.49776 0.00000 + 79 Torsion 7 2 6 8 -95.58998 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7061,33 +7061,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 253.6 - Time prior to 1st pass: 253.7 + Time after variat. SCF: 137.5 + Time prior to 1st pass: 137.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343285908 -5.19D+01 2.30D-05 5.25D-07 254.7 - 1.36D-05 5.42D-07 - d= 0,ls=0.0,diis 2 -31.9343288612 -2.70D-07 1.02D-05 4.02D-09 255.6 - 1.84D-06 2.58D-09 - d= 0,ls=0.0,diis 3 -31.9343288577 3.43D-09 6.56D-06 5.23D-09 256.5 - 1.17D-06 2.85D-09 + d= 0,ls=0.0,diis 1 -31.9343296230 -5.19D+01 2.41D-05 5.76D-07 138.1 + 1.45D-05 5.95D-07 + d= 0,ls=0.0,diis 2 -31.9343299214 -2.98D-07 1.10D-05 4.63D-09 138.6 + 1.94D-06 2.93D-09 + d= 0,ls=0.0,diis 3 -31.9343299174 4.06D-09 7.04D-06 6.08D-09 139.0 + 1.25D-06 3.31D-09 - Total DFT energy = -31.934328857722 - One electron energy = -78.905945332398 - Coulomb energy = 35.363577310207 - Exchange-Corr. energy = -8.392699875072 - Nuclear repulsion energy = 20.000739039541 + Total DFT energy = -31.934329917382 + One electron energy = -78.906438931562 + Coulomb energy = 35.363824669429 + Exchange-Corr. energy = -8.392709356618 + Nuclear repulsion energy = 20.000993701369 - Numeric. integr. density = 14.999999669691 + Numeric. integr. density = 14.999999705433 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -7097,8 +7097,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.5D-07 hess= 7.0D-08 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 + step= 1.00 grad=-2.7D-07 hess= 7.6D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7120,14 +7120,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10303683 0.95530932 1.41967906 - 2 h 1.0000 -1.36079966 0.14941754 0.47533410 - 3 h 1.0000 -0.83250068 -3.18034859 -0.60513046 - 4 h 1.0000 1.35986106 -0.20039653 0.54200910 - 5 li 3.0000 2.10472463 1.00556940 -0.67371841 - 6 li 3.0000 -0.14837673 -1.26794193 0.08958420 - 7 li 3.0000 -1.72257535 1.49539345 -0.76506746 - 8 h 1.0000 -0.06579712 -3.29298074 -0.62024085 + 1 li 3.0000 0.10301907 0.95530874 1.41972520 + 2 h 1.0000 -1.36076271 0.14940146 0.47533869 + 3 h 1.0000 -0.83254006 -3.18034512 -0.60498416 + 4 h 1.0000 1.35986927 -0.20036768 0.54210137 + 5 li 3.0000 2.10452611 1.00560772 -0.67378507 + 6 li 3.0000 -0.14833067 -1.26802224 0.08975545 + 7 li 3.0000 -1.72237056 1.49532319 -0.76520428 + 8 h 1.0000 -0.06583748 -3.29288414 -0.62049791 Atomic Mass ----------- @@ -7136,13 +7136,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0007390395 + Effective nuclear repulsion energy (a.u.) 20.0009937014 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2101218663 0.0768786065 0.0064327773 + 0.2102525673 0.0764521531 0.0064853458 NWChem DFT Module @@ -7153,7 +7153,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934328857722 + Total DFT energy = -31.934329917382 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7163,20 +7163,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194711 1.805273 2.682804 0.000000 -0.000052 0.000031 - 2 h -2.571538 0.282358 0.898251 0.000027 0.000018 -0.000011 - 3 h -1.573198 -6.009987 -1.143531 -0.000006 0.000002 0.000005 - 4 h 2.569765 -0.378695 1.024249 -0.000050 -0.000008 0.000055 - 5 li 3.977353 1.900251 -1.273143 0.000003 0.000023 -0.000038 - 6 li -0.280391 -2.396063 0.169290 0.000079 0.000027 -0.000020 - 7 li -3.255195 2.825884 -1.445768 -0.000018 0.000001 -0.000023 - 8 h -0.124339 -6.222831 -1.172085 -0.000035 -0.000010 0.000002 + 1 li 0.194678 1.805272 2.682892 0.000001 -0.000052 0.000030 + 2 h -2.571469 0.282328 0.898260 0.000027 0.000018 -0.000012 + 3 h -1.573273 -6.009981 -1.143254 -0.000002 0.000001 0.000004 + 4 h 2.569780 -0.378640 1.024423 -0.000051 -0.000009 0.000055 + 5 li 3.976978 1.900323 -1.273269 0.000002 0.000024 -0.000037 + 6 li -0.280304 -2.396215 0.169613 0.000080 0.000026 -0.000019 + 7 li -3.254808 2.825751 -1.446026 -0.000019 0.000002 -0.000023 + 8 h -0.124415 -6.222649 -1.172571 -0.000039 -0.000010 0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 28 -31.93432886 -1.8D-07 0.00002 0.00001 0.00260 0.00814 259.0 +@ 28 -31.93432992 -1.9D-07 0.00002 0.00001 0.00274 0.00855 140.4 ok @@ -7188,85 +7188,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91939 -0.00000 - 2 Stretch 1 4 1.91978 -0.00002 - 3 Stretch 1 5 2.89682 0.00000 + 1 Stretch 1 2 1.91938 -0.00000 + 2 Stretch 1 4 1.91976 -0.00002 + 3 Stretch 1 5 2.89678 0.00000 4 Stretch 1 6 2.60292 -0.00001 - 5 Stretch 1 7 2.89787 0.00001 - 6 Stretch 2 6 1.90465 -0.00001 - 7 Stretch 2 7 1.86578 0.00001 - 8 Stretch 3 8 0.77508 0.00000 - 9 Stretch 4 5 1.86740 0.00002 - 10 Stretch 4 6 1.90240 -0.00001 - 11 Stretch 6 8 2.14743 0.00000 - 12 Bend 1 2 6 85.79170 -0.00000 - 13 Bend 1 2 7 99.90862 0.00001 - 14 Bend 1 4 5 99.78748 -0.00000 - 15 Bend 1 4 6 85.84308 0.00001 - 16 Bend 1 5 4 40.77377 -0.00001 - 17 Bend 1 6 8 166.08435 0.00000 - 18 Bend 1 6 2 47.34193 0.00000 - 19 Bend 1 6 4 47.35868 -0.00000 - 20 Bend 1 7 2 40.72773 -0.00001 - 21 Bend 2 1 4 91.23762 -0.00000 - 22 Bend 2 1 5 100.29573 -0.00000 - 23 Bend 2 1 6 46.86637 0.00000 - 24 Bend 2 1 7 39.36365 -0.00000 - 25 Bend 2 6 8 142.48283 -0.00000 - 26 Bend 2 6 4 92.23021 -0.00000 - 27 Bend 3 8 6 79.54179 -0.00000 - 28 Bend 4 1 5 39.43875 0.00001 - 29 Bend 4 1 6 46.79824 -0.00000 - 30 Bend 4 1 7 100.36739 -0.00000 - 31 Bend 4 6 8 125.26066 0.00001 - 32 Bend 5 1 6 73.27885 0.00000 - 33 Bend 5 1 7 83.52691 -0.00001 - 34 Bend 5 4 6 121.58773 -0.00000 - 35 Bend 6 1 7 73.32682 0.00000 - 36 Bend 6 2 7 121.71005 0.00000 - 37 Torsion 1 2 6 8 165.28799 0.00000 - 38 Torsion 1 2 6 4 -16.72256 0.00000 - 39 Torsion 1 4 6 8 -164.78148 0.00000 - 40 Torsion 1 4 6 2 16.71792 0.00000 - 41 Torsion 1 5 4 6 91.13004 0.00001 - 42 Torsion 1 6 8 3 125.59479 -0.00000 - 43 Torsion 1 6 2 7 99.05354 0.00001 - 44 Torsion 1 6 4 5 -98.93978 -0.00000 - 45 Torsion 1 7 2 6 -91.16680 -0.00000 - 46 Torsion 2 1 4 5 104.78257 -0.00000 - 47 Torsion 2 1 4 6 -16.57682 -0.00000 - 48 Torsion 2 1 5 4 -79.26380 -0.00000 - 49 Torsion 2 1 6 8 -139.97643 0.00000 - 50 Torsion 2 1 6 4 156.99201 -0.00000 - 51 Torsion 2 6 8 3 -3.45552 -0.00000 - 52 Torsion 2 6 1 4 -156.99201 0.00000 - 53 Torsion 2 6 1 5 -122.49211 0.00001 - 54 Torsion 2 6 1 7 -34.37772 0.00000 - 55 Torsion 2 6 4 5 -82.22186 -0.00000 - 56 Torsion 2 7 1 4 79.14113 -0.00000 - 57 Torsion 2 7 1 5 114.95557 0.00000 - 58 Torsion 2 7 1 6 40.51791 -0.00000 - 59 Torsion 3 8 6 4 179.00516 -0.00000 - 60 Torsion 4 1 2 6 16.55781 -0.00000 - 61 Torsion 4 1 2 7 -104.92006 -0.00000 - 62 Torsion 4 1 6 8 63.03156 0.00000 - 63 Torsion 4 5 1 6 -40.53745 0.00000 - 64 Torsion 4 5 1 7 -115.02687 -0.00000 - 65 Torsion 4 6 1 5 34.49990 0.00001 - 66 Torsion 4 6 1 7 122.61429 0.00000 - 67 Torsion 4 6 2 7 82.33098 0.00001 - 68 Torsion 5 1 2 6 55.18707 0.00001 - 69 Torsion 5 1 2 7 -66.29079 0.00001 - 70 Torsion 5 1 4 6 -121.35939 0.00000 - 71 Torsion 5 1 6 8 97.53146 0.00001 - 72 Torsion 5 4 1 6 121.35939 -0.00000 - 73 Torsion 5 4 1 7 66.24491 -0.00000 - 74 Torsion 5 4 6 8 96.27874 -0.00000 - 75 Torsion 6 1 2 7 -121.47787 -0.00000 - 76 Torsion 6 2 1 7 121.47787 0.00000 - 77 Torsion 6 4 1 7 -55.11448 0.00000 - 78 Torsion 7 1 6 8 -174.35415 0.00000 - 79 Torsion 7 2 6 8 -95.65847 0.00001 + 5 Stretch 1 7 2.89786 0.00001 + 6 Stretch 2 6 1.90467 -0.00001 + 7 Stretch 2 7 1.86580 0.00001 + 8 Stretch 3 8 0.77507 0.00000 + 9 Stretch 4 5 1.86742 0.00002 + 10 Stretch 4 6 1.90241 -0.00001 + 11 Stretch 6 8 2.14740 0.00000 + 12 Bend 1 2 6 85.79148 -0.00000 + 13 Bend 1 2 7 99.90764 0.00001 + 14 Bend 1 4 5 99.78530 -0.00000 + 15 Bend 1 4 6 85.84326 0.00001 + 16 Bend 1 5 4 40.77427 -0.00001 + 17 Bend 1 6 8 166.09936 0.00000 + 18 Bend 1 6 2 47.34148 0.00000 + 19 Bend 1 6 4 47.35803 -0.00000 + 20 Bend 1 7 2 40.72776 -0.00001 + 21 Bend 2 1 4 91.23737 -0.00000 + 22 Bend 2 1 5 100.29036 -0.00000 + 23 Bend 2 1 6 46.86704 0.00000 + 24 Bend 2 1 7 39.36460 -0.00000 + 25 Bend 2 6 8 142.47895 -0.00000 + 26 Bend 2 6 4 92.22781 -0.00000 + 27 Bend 3 8 6 79.54093 -0.00000 + 28 Bend 4 1 5 39.44044 0.00001 + 29 Bend 4 1 6 46.79870 -0.00000 + 30 Bend 4 1 7 100.36350 -0.00000 + 31 Bend 4 6 8 125.26615 0.00001 + 32 Bend 5 1 6 73.27881 0.00000 + 33 Bend 5 1 7 83.51701 -0.00001 + 34 Bend 5 4 6 121.58369 -0.00000 + 35 Bend 6 1 7 73.32743 0.00000 + 36 Bend 6 2 7 121.70853 0.00000 + 37 Torsion 1 2 6 8 165.31386 0.00000 + 38 Torsion 1 2 6 4 -16.72689 0.00000 + 39 Torsion 1 4 6 8 -164.79985 0.00000 + 40 Torsion 1 4 6 2 16.72231 0.00000 + 41 Torsion 1 5 4 6 91.12816 0.00001 + 42 Torsion 1 6 8 3 125.58892 -0.00000 + 43 Torsion 1 6 2 7 99.05222 0.00001 + 44 Torsion 1 6 4 5 -98.93724 -0.00000 + 45 Torsion 1 7 2 6 -91.16564 -0.00000 + 46 Torsion 2 1 4 5 104.77377 -0.00000 + 47 Torsion 2 1 4 6 -16.58150 -0.00000 + 48 Torsion 2 1 5 4 -79.27092 -0.00000 + 49 Torsion 2 1 6 8 -140.00406 0.00000 + 50 Torsion 2 1 6 4 156.98559 -0.00000 + 51 Torsion 2 6 8 3 -3.50865 -0.00000 + 52 Torsion 2 6 1 4 -156.98559 0.00000 + 53 Torsion 2 6 1 5 -122.48255 0.00001 + 54 Torsion 2 6 1 7 -34.37905 0.00000 + 55 Torsion 2 6 4 5 -82.21493 -0.00000 + 56 Torsion 2 7 1 4 79.14608 -0.00000 + 57 Torsion 2 7 1 5 114.95949 0.00000 + 58 Torsion 2 7 1 6 40.51912 -0.00000 + 59 Torsion 3 8 6 4 178.98918 -0.00000 + 60 Torsion 4 1 2 6 16.56243 -0.00000 + 61 Torsion 4 1 2 7 -104.91384 -0.00000 + 62 Torsion 4 1 6 8 63.01035 0.00000 + 63 Torsion 4 5 1 6 -40.53997 0.00000 + 64 Torsion 4 5 1 7 -115.03281 -0.00000 + 65 Torsion 4 6 1 5 34.50304 0.00001 + 66 Torsion 4 6 1 7 122.60654 0.00000 + 67 Torsion 4 6 2 7 82.32532 0.00001 + 68 Torsion 5 1 2 6 55.19441 0.00001 + 69 Torsion 5 1 2 7 -66.28186 0.00001 + 70 Torsion 5 1 4 6 -121.35527 0.00000 + 71 Torsion 5 1 6 8 97.51340 0.00001 + 72 Torsion 5 4 1 6 121.35527 -0.00000 + 73 Torsion 5 4 1 7 66.23444 -0.00000 + 74 Torsion 5 4 6 8 96.26291 -0.00000 + 75 Torsion 6 1 2 7 -121.47627 -0.00000 + 76 Torsion 6 2 1 7 121.47627 0.00000 + 77 Torsion 6 4 1 7 -55.12084 0.00000 + 78 Torsion 7 1 6 8 -174.38311 0.00000 + 79 Torsion 7 2 6 8 -95.63393 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7283,33 +7283,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 259.1 - Time prior to 1st pass: 259.2 + Time after variat. SCF: 140.4 + Time prior to 1st pass: 140.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343288972 -5.19D+01 1.29D-05 1.23D-07 260.1 - 6.38D-06 1.25D-07 - d= 0,ls=0.0,diis 2 -31.9343289583 -6.11D-08 4.76D-06 1.02D-09 261.1 - 1.21D-06 6.25D-10 - d= 0,ls=0.0,diis 3 -31.9343289570 1.31D-09 3.52D-06 1.68D-09 262.0 - 5.69D-07 9.06D-10 + d= 0,ls=0.0,diis 1 -31.9343299552 -5.19D+01 1.31D-05 1.29D-07 141.0 + 6.48D-06 1.31D-07 + d= 0,ls=0.0,diis 2 -31.9343300189 -6.38D-08 4.97D-06 1.08D-09 141.5 + 1.23D-06 6.54D-10 + d= 0,ls=0.0,diis 3 -31.9343300175 1.45D-09 3.63D-06 1.81D-09 141.9 + 5.88D-07 9.75D-10 - Total DFT energy = -31.934328956958 - One electron energy = -78.906718736651 - Coulomb energy = 35.363880209893 - Exchange-Corr. energy = -8.392668255945 - Nuclear repulsion energy = 20.001177825746 + Total DFT energy = -31.934330017493 + One electron energy = -78.907277588972 + Coulomb energy = 35.364156185683 + Exchange-Corr. energy = -8.392678413997 + Nuclear repulsion energy = 20.001469799792 - Numeric. integr. density = 14.999999720419 + Numeric. integr. density = 14.999999754401 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -7319,8 +7319,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.1D-07 hess= 1.1D-08 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 + step= 1.00 grad=-1.1D-07 hess= 9.5D-09 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7342,14 +7342,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10314829 0.95544834 1.41953998 - 2 h 1.0000 -1.36096397 0.14917038 0.47565272 - 3 h 1.0000 -0.83238531 -3.17905851 -0.60712908 - 4 h 1.0000 1.36000875 -0.20040278 0.54182817 - 5 li 3.0000 2.10480222 1.00520036 -0.67390725 - 6 li 3.0000 -0.14845365 -1.26804081 0.08984734 - 7 li 3.0000 -1.72283982 1.49494898 -0.76494288 - 8 h 1.0000 -0.06574355 -3.29324403 -0.61843971 + 1 li 3.0000 0.10313624 0.95543183 1.41959300 + 2 h 1.0000 -1.36092214 0.14913656 0.47565476 + 3 h 1.0000 -0.83242883 -3.17902173 -0.60702158 + 4 h 1.0000 1.36001924 -0.20037624 0.54191290 + 5 li 3.0000 2.10459920 1.00525483 -0.67397674 + 6 li 3.0000 -0.14840727 -1.26811749 0.09000467 + 7 li 3.0000 -1.72263150 1.49486680 -0.76508030 + 8 h 1.0000 -0.06579198 -3.29315264 -0.61863742 Atomic Mass ----------- @@ -7358,13 +7358,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0011778257 + Effective nuclear repulsion energy (a.u.) 20.0014697998 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2095461152 0.0739556569 0.0066587609 + 0.2096959398 0.0734987218 0.0066717788 NWChem DFT Module @@ -7375,7 +7375,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934328956958 + Total DFT energy = -31.934330017493 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7385,20 +7385,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194922 1.805536 2.682542 -0.000001 -0.000052 0.000034 - 2 h -2.571849 0.281891 0.898853 0.000020 0.000015 -0.000012 - 3 h -1.572980 -6.007549 -1.147308 -0.000067 0.000019 0.000007 - 4 h 2.570044 -0.378706 1.023907 -0.000039 -0.000001 0.000046 - 5 li 3.977499 1.899553 -1.273500 0.000002 0.000017 -0.000033 - 6 li -0.280537 -2.396250 0.169787 0.000073 0.000022 -0.000022 - 7 li -3.255695 2.825044 -1.445532 -0.000017 -0.000001 -0.000023 - 8 h -0.124237 -6.223329 -1.168682 0.000029 -0.000018 0.000003 + 1 li 0.194899 1.805504 2.682642 -0.000001 -0.000052 0.000034 + 2 h -2.571770 0.281827 0.898857 0.000020 0.000014 -0.000013 + 3 h -1.573062 -6.007480 -1.147104 -0.000062 0.000018 0.000007 + 4 h 2.570064 -0.378656 1.024067 -0.000039 -0.000002 0.000046 + 5 li 3.977116 1.899656 -1.273631 0.000001 0.000017 -0.000033 + 6 li -0.280449 -2.396395 0.170084 0.000073 0.000022 -0.000021 + 7 li -3.255302 2.824889 -1.445792 -0.000017 -0.000001 -0.000023 + 8 h -0.124329 -6.223156 -1.169055 0.000024 -0.000018 0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 29 -31.93432896 -9.9D-08 0.00007 0.00001 0.00121 0.00378 264.6 +@ 29 -31.93433002 -1.0D-07 0.00006 0.00001 0.00124 0.00385 143.2 ok @@ -7410,85 +7410,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91954 -0.00000 - 2 Stretch 1 4 1.91991 -0.00002 - 3 Stretch 1 5 2.89683 0.00000 - 4 Stretch 1 6 2.60294 -0.00001 - 5 Stretch 1 7 2.89780 0.00001 - 6 Stretch 2 6 1.90460 -0.00001 - 7 Stretch 2 7 1.86578 0.00001 - 8 Stretch 3 8 0.77518 0.00007 - 9 Stretch 4 5 1.86714 0.00002 - 10 Stretch 4 6 1.90252 -0.00001 - 11 Stretch 6 8 2.14708 -0.00001 - 12 Bend 1 2 6 85.78944 -0.00000 - 13 Bend 1 2 7 99.89972 0.00001 - 14 Bend 1 4 5 99.79207 0.00000 - 15 Bend 1 4 6 85.83662 0.00000 - 16 Bend 1 5 4 40.77638 -0.00001 - 17 Bend 1 6 8 166.05513 0.00000 - 18 Bend 1 6 2 47.34614 0.00000 - 19 Bend 1 6 4 47.36201 -0.00000 - 20 Bend 1 7 2 40.73406 -0.00000 - 21 Bend 2 1 4 91.24053 -0.00000 - 22 Bend 2 1 5 100.30564 -0.00000 - 23 Bend 2 1 6 46.86442 -0.00000 - 24 Bend 2 1 7 39.36622 -0.00000 - 25 Bend 2 6 8 142.48614 -0.00001 - 26 Bend 2 6 4 92.23926 0.00000 - 27 Bend 3 8 6 79.52239 -0.00001 - 28 Bend 4 1 5 39.43155 0.00001 - 29 Bend 4 1 6 46.80136 -0.00000 - 30 Bend 4 1 7 100.36780 -0.00000 - 31 Bend 4 6 8 125.24976 0.00000 - 32 Bend 5 1 6 73.27919 0.00000 - 33 Bend 5 1 7 83.53663 -0.00001 - 34 Bend 5 4 6 121.59638 -0.00000 - 35 Bend 6 1 7 73.32351 -0.00000 - 36 Bend 6 2 7 121.70184 0.00000 - 37 Torsion 1 2 6 8 165.23746 0.00000 - 38 Torsion 1 2 6 4 -16.71752 0.00000 - 39 Torsion 1 4 6 8 -164.74453 0.00000 - 40 Torsion 1 4 6 2 16.71313 0.00000 - 41 Torsion 1 5 4 6 91.12681 0.00001 - 42 Torsion 1 6 8 3 125.85609 -0.00000 - 43 Torsion 1 6 2 7 99.04148 0.00001 - 44 Torsion 1 6 4 5 -98.94144 -0.00000 - 45 Torsion 1 7 2 6 -91.15703 0.00000 - 46 Torsion 2 1 4 5 104.79695 -0.00000 - 47 Torsion 2 1 4 6 -16.57028 -0.00000 - 48 Torsion 2 1 5 4 -79.25294 -0.00000 - 49 Torsion 2 1 6 8 -139.91759 0.00000 - 50 Torsion 2 1 6 4 157.00058 -0.00000 - 51 Torsion 2 6 8 3 -3.09767 -0.00000 - 52 Torsion 2 6 1 4 -157.00058 0.00000 - 53 Torsion 2 6 1 5 -122.51006 0.00001 - 54 Torsion 2 6 1 7 -34.38426 0.00000 - 55 Torsion 2 6 4 5 -82.22831 -0.00000 - 56 Torsion 2 7 1 4 79.14643 -0.00000 - 57 Torsion 2 7 1 5 114.95726 0.00000 - 58 Torsion 2 7 1 6 40.52184 -0.00000 - 59 Torsion 3 8 6 4 179.29465 -0.00000 - 60 Torsion 4 1 2 6 16.55270 -0.00000 - 61 Torsion 4 1 2 7 -104.91629 -0.00000 - 62 Torsion 4 1 6 8 63.08183 0.00000 - 63 Torsion 4 5 1 6 -40.53578 -0.00000 - 64 Torsion 4 5 1 7 -115.01900 -0.00000 - 65 Torsion 4 6 1 5 34.49053 0.00001 - 66 Torsion 4 6 1 7 122.61632 0.00000 - 67 Torsion 4 6 2 7 82.32396 0.00001 - 68 Torsion 5 1 2 6 55.17337 0.00001 - 69 Torsion 5 1 2 7 -66.29562 0.00001 - 70 Torsion 5 1 4 6 -121.36724 0.00000 - 71 Torsion 5 1 6 8 97.57235 0.00001 - 72 Torsion 5 4 1 6 121.36724 -0.00000 - 73 Torsion 5 4 1 7 66.25593 -0.00000 - 74 Torsion 5 4 6 8 96.31403 -0.00000 - 75 Torsion 6 1 2 7 -121.46898 -0.00000 - 76 Torsion 6 2 1 7 121.46898 0.00000 - 77 Torsion 6 4 1 7 -55.11130 0.00000 - 78 Torsion 7 1 6 8 -174.30185 0.00000 - 79 Torsion 7 2 6 8 -95.72106 0.00001 + 1 Stretch 1 2 1.91953 -0.00000 + 2 Stretch 1 4 1.91989 -0.00002 + 3 Stretch 1 5 2.89679 0.00000 + 4 Stretch 1 6 2.60293 -0.00001 + 5 Stretch 1 7 2.89779 0.00001 + 6 Stretch 2 6 1.90461 -0.00001 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77517 0.00006 + 9 Stretch 4 5 1.86717 0.00002 + 10 Stretch 4 6 1.90254 -0.00001 + 11 Stretch 6 8 2.14704 -0.00001 + 12 Bend 1 2 6 85.78928 -0.00000 + 13 Bend 1 2 7 99.89877 0.00001 + 14 Bend 1 4 5 99.78984 0.00000 + 15 Bend 1 4 6 85.83669 0.00000 + 16 Bend 1 5 4 40.77677 -0.00001 + 17 Bend 1 6 8 166.06809 0.00000 + 18 Bend 1 6 2 47.34603 0.00000 + 19 Bend 1 6 4 47.36137 -0.00000 + 20 Bend 1 7 2 40.73410 -0.00000 + 21 Bend 2 1 4 91.24001 -0.00000 + 22 Bend 2 1 5 100.30006 -0.00000 + 23 Bend 2 1 6 46.86469 -0.00000 + 24 Bend 2 1 7 39.36712 -0.00000 + 25 Bend 2 6 8 142.48207 -0.00001 + 26 Bend 2 6 4 92.23717 0.00000 + 27 Bend 3 8 6 79.52145 -0.00001 + 28 Bend 4 1 5 39.43339 0.00001 + 29 Bend 4 1 6 46.80194 -0.00000 + 30 Bend 4 1 7 100.36344 -0.00000 + 31 Bend 4 6 8 125.25523 0.00000 + 32 Bend 5 1 6 73.27929 0.00000 + 33 Bend 5 1 7 83.52628 -0.00001 + 34 Bend 5 4 6 121.59219 -0.00000 + 35 Bend 6 1 7 73.32360 -0.00000 + 36 Bend 6 2 7 121.69992 0.00000 + 37 Torsion 1 2 6 8 165.25924 0.00000 + 38 Torsion 1 2 6 4 -16.72185 0.00000 + 39 Torsion 1 4 6 8 -164.75976 0.00000 + 40 Torsion 1 4 6 2 16.71760 0.00000 + 41 Torsion 1 5 4 6 91.12474 0.00001 + 42 Torsion 1 6 8 3 125.85175 -0.00000 + 43 Torsion 1 6 2 7 99.04023 0.00000 + 44 Torsion 1 6 4 5 -98.93876 -0.00000 + 45 Torsion 1 7 2 6 -91.15590 0.00000 + 46 Torsion 2 1 4 5 104.78811 -0.00000 + 47 Torsion 2 1 4 6 -16.57484 -0.00000 + 48 Torsion 2 1 5 4 -79.25996 -0.00000 + 49 Torsion 2 1 6 8 -139.93880 0.00000 + 50 Torsion 2 1 6 4 156.99418 -0.00000 + 51 Torsion 2 6 8 3 -3.13986 -0.00000 + 52 Torsion 2 6 1 4 -156.99418 0.00000 + 53 Torsion 2 6 1 5 -122.50035 0.00001 + 54 Torsion 2 6 1 7 -34.38583 0.00000 + 55 Torsion 2 6 4 5 -82.22116 -0.00000 + 56 Torsion 2 7 1 4 79.15153 -0.00000 + 57 Torsion 2 7 1 5 114.96149 0.00000 + 58 Torsion 2 7 1 6 40.52308 -0.00000 + 59 Torsion 3 8 6 4 179.28458 -0.00000 + 60 Torsion 4 1 2 6 16.55733 -0.00000 + 61 Torsion 4 1 2 7 -104.90966 -0.00000 + 62 Torsion 4 1 6 8 63.06702 0.00000 + 63 Torsion 4 5 1 6 -40.53844 -0.00000 + 64 Torsion 4 5 1 7 -115.02466 -0.00000 + 65 Torsion 4 6 1 5 34.49384 0.00001 + 66 Torsion 4 6 1 7 122.60835 0.00000 + 67 Torsion 4 6 2 7 82.31838 0.00001 + 68 Torsion 5 1 2 6 55.18085 0.00001 + 69 Torsion 5 1 2 7 -66.28614 0.00001 + 70 Torsion 5 1 4 6 -121.36295 0.00000 + 71 Torsion 5 1 6 8 97.56086 0.00001 + 72 Torsion 5 4 1 6 121.36295 -0.00000 + 73 Torsion 5 4 1 7 66.24545 -0.00000 + 74 Torsion 5 4 6 8 96.30149 -0.00000 + 75 Torsion 6 1 2 7 -121.46700 -0.00000 + 76 Torsion 6 2 1 7 121.46700 0.00000 + 77 Torsion 6 4 1 7 -55.11751 0.00000 + 78 Torsion 7 1 6 8 -174.32463 0.00000 + 79 Torsion 7 2 6 8 -95.70053 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7505,33 +7505,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 264.7 - Time prior to 1st pass: 264.7 + Time after variat. SCF: 143.3 + Time prior to 1st pass: 143.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343289950 -5.19D+01 2.47D-05 2.88D-07 265.6 - 1.10D-05 3.00D-07 - d= 0,ls=0.0,diis 2 -31.9343291477 -1.53D-07 5.86D-06 2.04D-09 266.5 - 1.46D-06 1.15D-09 - d= 0,ls=0.0,diis 3 -31.9343291467 9.72D-10 4.59D-06 2.05D-09 267.4 - 5.96D-07 6.90D-10 + d= 0,ls=0.0,diis 1 -31.9343300505 -5.19D+01 2.43D-05 2.88D-07 143.9 + 1.08D-05 2.98D-07 + d= 0,ls=0.0,diis 2 -31.9343302014 -1.51D-07 5.80D-06 1.93D-09 144.3 + 1.40D-06 1.07D-09 + d= 0,ls=0.0,diis 3 -31.9343302004 9.67D-10 4.49D-06 1.96D-09 144.8 + 5.80D-07 6.31D-10 - Total DFT energy = -31.934329146729 - One electron energy = -78.906858543311 - Coulomb energy = 35.363929220414 - Exchange-Corr. energy = -8.392636409908 - Nuclear repulsion energy = 20.001236586076 + Total DFT energy = -31.934330200383 + One electron energy = -78.907484990453 + Coulomb energy = 35.364241217370 + Exchange-Corr. energy = -8.392649088375 + Nuclear repulsion energy = 20.001562661075 - Numeric. integr. density = 14.999999780894 + Numeric. integr. density = 14.999999810033 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -7541,8 +7541,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.6D-07 hess= 6.6D-08 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 + step= 1.00 grad=-2.4D-07 hess= 6.1D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7564,14 +7564,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10326964 0.95593669 1.41912910 - 2 h 1.0000 -1.36145957 0.14900388 0.47634575 - 3 h 1.0000 -0.83196153 -3.17749221 -0.61022902 - 4 h 1.0000 1.36014965 -0.20048698 0.54131010 - 5 li 3.0000 2.10525826 1.00436659 -0.67406306 - 6 li 3.0000 -0.14891210 -1.26813008 0.09020668 - 7 li 3.0000 -1.72335623 1.49453991 -0.76451801 - 8 h 1.0000 -0.06541514 -3.29371590 -0.61573226 + 1 li 3.0000 0.10326565 0.95588155 1.41920966 + 2 h 1.0000 -1.36139734 0.14895505 0.47632620 + 3 h 1.0000 -0.83202301 -3.17745088 -0.61011332 + 4 h 1.0000 1.36016258 -0.20045603 0.54140592 + 5 li 3.0000 2.10503570 1.00446197 -0.67413878 + 6 li 3.0000 -0.14884697 -1.26819168 0.09033158 + 7 li 3.0000 -1.72313719 1.49445039 -0.76466913 + 8 h 1.0000 -0.06548645 -3.29362845 -0.61590284 Atomic Mass ----------- @@ -7580,13 +7580,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0012365861 + Effective nuclear repulsion energy (a.u.) 20.0015626611 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2080439053 0.0707667517 0.0074808980 + 0.2082616706 0.0703476599 0.0074000490 NWChem DFT Module @@ -7597,7 +7597,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934329146729 + Total DFT energy = -31.934330200383 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7607,20 +7607,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.195151 1.806458 2.681765 -0.000005 -0.000042 0.000037 - 2 h -2.572786 0.281577 0.900163 0.000003 0.000012 -0.000008 - 3 h -1.572179 -6.004590 -1.153166 -0.000160 0.000043 0.000008 - 4 h 2.570310 -0.378865 1.022928 -0.000012 0.000011 0.000028 - 5 li 3.978361 1.897978 -1.273794 -0.000003 0.000003 -0.000019 - 6 li -0.281403 -2.396418 0.170466 0.000065 0.000010 -0.000030 - 7 li -3.256671 2.824271 -1.444730 -0.000012 -0.000005 -0.000021 - 8 h -0.123617 -6.224221 -1.163565 0.000124 -0.000032 0.000004 + 1 li 0.195144 1.806354 2.681917 -0.000003 -0.000042 0.000036 + 2 h -2.572668 0.281484 0.900126 0.000004 0.000011 -0.000009 + 3 h -1.572296 -6.004512 -1.152947 -0.000151 0.000041 0.000008 + 4 h 2.570335 -0.378807 1.023109 -0.000014 0.000010 0.000029 + 5 li 3.977941 1.898158 -1.273938 -0.000003 0.000004 -0.000019 + 6 li -0.281280 -2.396535 0.170702 0.000065 0.000011 -0.000028 + 7 li -3.256257 2.824102 -1.445015 -0.000013 -0.000004 -0.000021 + 8 h -0.123751 -6.224055 -1.163888 0.000115 -0.000031 0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 30 -31.93432915 -1.9D-07 0.00016 0.00002 0.00186 0.00586 269.8 +@ 30 -31.93433020 -1.8D-07 0.00015 0.00002 0.00185 0.00584 146.2 @@ -7633,84 +7633,84 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.91974 0.00000 - 2 Stretch 1 4 1.92032 -0.00001 - 3 Stretch 1 5 2.89685 0.00000 - 4 Stretch 1 6 2.60309 -0.00001 - 5 Stretch 1 7 2.89741 0.00001 - 6 Stretch 2 6 1.90464 -0.00001 - 7 Stretch 2 7 1.86579 0.00000 - 8 Stretch 3 8 0.77533 0.00016 - 9 Stretch 4 5 1.86655 0.00001 - 10 Stretch 4 6 1.90279 -0.00000 - 11 Stretch 6 8 2.14670 -0.00002 - 12 Bend 1 2 6 85.78920 -0.00000 - 13 Bend 1 2 7 99.87348 0.00001 - 14 Bend 1 4 5 99.79961 0.00000 - 15 Bend 1 4 6 85.82415 0.00000 - 16 Bend 1 5 4 40.78530 -0.00000 - 17 Bend 1 6 8 166.00195 0.00000 - 18 Bend 1 6 2 47.34898 0.00000 - 19 Bend 1 6 4 47.37047 -0.00000 - 20 Bend 1 7 2 40.74995 -0.00000 - 21 Bend 2 1 4 91.24718 -0.00000 - 22 Bend 2 1 5 100.33840 -0.00000 - 23 Bend 2 1 6 46.86182 -0.00000 - 24 Bend 2 1 7 39.37657 -0.00000 - 25 Bend 2 6 8 142.51358 -0.00001 - 26 Bend 2 6 4 92.25545 0.00000 - 27 Bend 3 8 6 79.50005 -0.00002 - 28 Bend 4 1 5 39.41509 0.00000 - 29 Bend 4 1 6 46.80539 0.00000 - 30 Bend 4 1 7 100.37337 -0.00000 - 31 Bend 4 6 8 125.20831 0.00000 - 32 Bend 5 1 6 73.28262 0.00000 - 33 Bend 5 1 7 83.56982 -0.00000 - 34 Bend 5 4 6 121.62832 -0.00000 - 35 Bend 6 1 7 73.32132 -0.00000 - 36 Bend 6 2 7 121.68351 -0.00000 - 37 Torsion 1 2 6 8 165.16617 0.00000 - 38 Torsion 1 2 6 4 -16.70205 0.00000 - 39 Torsion 1 4 6 8 -164.69529 -0.00000 - 40 Torsion 1 4 6 2 16.69611 0.00000 - 41 Torsion 1 5 4 6 91.12254 0.00000 - 42 Torsion 1 6 8 3 126.33005 -0.00000 - 43 Torsion 1 6 2 7 99.01006 0.00000 - 44 Torsion 1 6 4 5 -98.94339 -0.00000 - 45 Torsion 1 7 2 6 -91.13703 0.00000 - 46 Torsion 2 1 4 5 104.84607 -0.00000 - 47 Torsion 2 1 4 6 -16.55177 -0.00000 - 48 Torsion 2 1 5 4 -79.21521 -0.00000 - 49 Torsion 2 1 6 8 -139.90044 0.00000 - 50 Torsion 2 1 6 4 157.02602 -0.00000 - 51 Torsion 2 6 8 3 -2.55095 -0.00000 - 52 Torsion 2 6 1 4 -157.02602 0.00000 - 53 Torsion 2 6 1 5 -122.56277 0.00000 - 54 Torsion 2 6 1 7 -34.40137 0.00000 - 55 Torsion 2 6 4 5 -82.24728 -0.00000 - 56 Torsion 2 7 1 4 79.15451 0.00000 - 57 Torsion 2 7 1 5 114.96015 0.00000 - 58 Torsion 2 7 1 6 40.53035 0.00000 - 59 Torsion 3 8 6 4 179.73398 0.00000 - 60 Torsion 4 1 2 6 16.53605 0.00000 - 61 Torsion 4 1 2 7 -104.91376 0.00000 - 62 Torsion 4 1 6 8 63.07354 0.00000 - 63 Torsion 4 5 1 6 -40.52217 -0.00000 - 64 Torsion 4 5 1 7 -114.99369 -0.00000 - 65 Torsion 4 6 1 5 34.46325 0.00000 - 66 Torsion 4 6 1 7 122.62465 0.00000 - 67 Torsion 4 6 2 7 82.30802 0.00000 - 68 Torsion 5 1 2 6 55.13512 0.00000 - 69 Torsion 5 1 2 7 -66.31469 0.00000 - 70 Torsion 5 1 4 6 -121.39784 0.00000 - 71 Torsion 5 1 6 8 97.53680 0.00001 - 72 Torsion 5 4 1 6 121.39784 -0.00000 - 73 Torsion 5 4 1 7 66.29365 -0.00000 - 74 Torsion 5 4 6 8 96.36132 -0.00000 - 75 Torsion 6 1 2 7 -121.44981 0.00000 - 76 Torsion 6 2 1 7 121.44981 -0.00000 - 77 Torsion 6 4 1 7 -55.10418 0.00000 - 78 Torsion 7 1 6 8 -174.30181 0.00000 - 79 Torsion 7 2 6 8 -95.82377 0.00001 + 2 Stretch 1 4 1.92027 -0.00001 + 3 Stretch 1 5 2.89682 0.00000 + 4 Stretch 1 6 2.60307 -0.00001 + 5 Stretch 1 7 2.89744 0.00001 + 6 Stretch 2 6 1.90462 -0.00001 + 7 Stretch 2 7 1.86582 0.00000 + 8 Stretch 3 8 0.77531 0.00015 + 9 Stretch 4 5 1.86660 0.00001 + 10 Stretch 4 6 1.90280 -0.00000 + 11 Stretch 6 8 2.14665 -0.00002 + 12 Bend 1 2 6 85.78884 -0.00000 + 13 Bend 1 2 7 99.87393 0.00001 + 14 Bend 1 4 5 99.79756 0.00000 + 15 Bend 1 4 6 85.82441 0.00000 + 16 Bend 1 5 4 40.78499 -0.00000 + 17 Bend 1 6 8 166.01280 0.00000 + 18 Bend 1 6 2 47.34939 0.00000 + 19 Bend 1 6 4 47.36951 -0.00000 + 20 Bend 1 7 2 40.74931 -0.00000 + 21 Bend 2 1 4 91.24635 -0.00000 + 22 Bend 2 1 5 100.33134 -0.00000 + 23 Bend 2 1 6 46.86177 -0.00000 + 24 Bend 2 1 7 39.37676 -0.00000 + 25 Bend 2 6 8 142.50818 -0.00001 + 26 Bend 2 6 4 92.25345 0.00000 + 27 Bend 3 8 6 79.50004 -0.00002 + 28 Bend 4 1 5 39.41746 0.00000 + 29 Bend 4 1 6 46.80608 0.00000 + 30 Bend 4 1 7 100.36824 -0.00000 + 31 Bend 4 6 8 125.21518 0.00000 + 32 Bend 5 1 6 73.28247 0.00000 + 33 Bend 5 1 7 83.55777 -0.00000 + 34 Bend 5 4 6 121.62228 -0.00000 + 35 Bend 6 1 7 73.32052 -0.00000 + 36 Bend 6 2 7 121.68140 -0.00000 + 37 Torsion 1 2 6 8 165.18258 0.00000 + 38 Torsion 1 2 6 4 -16.70669 0.00000 + 39 Torsion 1 4 6 8 -164.70624 -0.00000 + 40 Torsion 1 4 6 2 16.70113 0.00000 + 41 Torsion 1 5 4 6 91.12047 0.00000 + 42 Torsion 1 6 8 3 126.31482 -0.00000 + 43 Torsion 1 6 2 7 99.01032 0.00000 + 44 Torsion 1 6 4 5 -98.94100 -0.00000 + 45 Torsion 1 7 2 6 -91.13649 0.00000 + 46 Torsion 2 1 4 5 104.83507 -0.00000 + 47 Torsion 2 1 4 6 -16.55664 -0.00000 + 48 Torsion 2 1 5 4 -79.22384 -0.00000 + 49 Torsion 2 1 6 8 -139.91008 0.00000 + 50 Torsion 2 1 6 4 157.01905 -0.00000 + 51 Torsion 2 6 8 3 -2.58862 -0.00000 + 52 Torsion 2 6 1 4 -157.01905 0.00000 + 53 Torsion 2 6 1 5 -122.55122 0.00000 + 54 Torsion 2 6 1 7 -34.40261 0.00000 + 55 Torsion 2 6 4 5 -82.23987 -0.00000 + 56 Torsion 2 7 1 4 79.15979 0.00000 + 57 Torsion 2 7 1 5 114.96469 0.00000 + 58 Torsion 2 7 1 6 40.53166 0.00000 + 59 Torsion 3 8 6 4 179.72227 0.00000 + 60 Torsion 4 1 2 6 16.54112 0.00000 + 61 Torsion 4 1 2 7 -104.90650 0.00000 + 62 Torsion 4 1 6 8 63.07087 0.00000 + 63 Torsion 4 5 1 6 -40.52596 -0.00000 + 64 Torsion 4 5 1 7 -115.00003 -0.00000 + 65 Torsion 4 6 1 5 34.46783 0.00000 + 66 Torsion 4 6 1 7 122.61644 0.00000 + 67 Torsion 4 6 2 7 82.30363 0.00000 + 68 Torsion 5 1 2 6 55.14378 0.00000 + 69 Torsion 5 1 2 7 -66.30383 0.00000 + 70 Torsion 5 1 4 6 -121.39171 0.00000 + 71 Torsion 5 1 6 8 97.53870 0.00001 + 72 Torsion 5 4 1 6 121.39171 -0.00000 + 73 Torsion 5 4 1 7 66.28169 -0.00000 + 74 Torsion 5 4 6 8 96.35276 -0.00000 + 75 Torsion 6 1 2 7 -121.44762 0.00000 + 76 Torsion 6 2 1 7 121.44762 -0.00000 + 77 Torsion 6 4 1 7 -55.11002 0.00000 + 78 Torsion 7 1 6 8 -174.31269 0.00000 + 79 Torsion 7 2 6 8 -95.80709 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7727,33 +7727,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 269.9 - Time prior to 1st pass: 270.0 + Time after variat. SCF: 146.3 + Time prior to 1st pass: 146.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343292890 -5.19D+01 3.09D-05 1.94D-07 270.9 - 1.39D-05 2.40D-07 - d= 0,ls=0.0,diis 2 -31.9343294398 -1.51D-07 6.78D-06 4.13D-09 271.8 - 2.14D-06 2.48D-09 - d= 0,ls=0.0,diis 3 -31.9343294380 1.71D-09 5.63D-06 4.48D-09 272.7 - 8.64D-07 2.42D-09 + d= 0,ls=0.0,diis 1 -31.9343303398 -5.19D+01 3.08D-05 1.96D-07 146.9 + 1.36D-05 2.38D-07 + d= 0,ls=0.0,diis 2 -31.9343304881 -1.48D-07 6.72D-06 3.97D-09 147.4 + 2.11D-06 2.36D-09 + d= 0,ls=0.0,diis 3 -31.9343304863 1.76D-09 5.59D-06 4.36D-09 147.8 + 8.51D-07 2.32D-09 - Total DFT energy = -31.934329438043 - One electron energy = -78.906029723393 - Coulomb energy = 35.363476735285 - Exchange-Corr. energy = -8.392602752307 - Nuclear repulsion energy = 20.000826302372 + Total DFT energy = -31.934330486319 + One electron energy = -78.906737405872 + Coulomb energy = 35.363827463836 + Exchange-Corr. energy = -8.392615914599 + Nuclear repulsion energy = 20.001195370316 - Numeric. integr. density = 14.999999917882 + Numeric. integr. density = 14.999999936863 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -7763,8 +7763,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.9D-07 hess= 1.0D-07 energy= -31.934329 mode=accept - new step= 1.00 predicted energy= -31.934329 + step= 1.00 grad=-3.8D-07 hess= 9.8D-08 energy= -31.934330 mode=accept + new step= 1.00 predicted energy= -31.934330 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7786,14 +7786,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10329470 0.95716625 1.41834042 - 2 h 1.0000 -1.36221033 0.14898265 0.47755887 - 3 h 1.0000 -0.83131516 -3.17641429 -0.61270736 - 4 h 1.0000 1.36016287 -0.20063577 0.54072244 - 5 li 3.0000 2.10628510 1.00293393 -0.67407667 - 6 li 3.0000 -0.14984971 -1.26823502 0.09116944 - 7 li 3.0000 -1.72396932 1.49386370 -0.76413958 - 8 h 1.0000 -0.06482519 -3.29363953 -0.61441826 + 1 li 3.0000 0.10329826 0.95705357 1.41844632 + 2 h 1.0000 -1.36214226 0.14891006 0.47751232 + 3 h 1.0000 -0.83138403 -3.17633204 -0.61260939 + 4 h 1.0000 1.36018081 -0.20061069 0.54080793 + 5 li 3.0000 2.10606166 1.00306028 -0.67415213 + 6 li 3.0000 -0.14977251 -1.26827585 0.09122527 + 7 li 3.0000 -1.72375962 1.49377656 -0.76428622 + 8 h 1.0000 -0.06490934 -3.29355997 -0.61449481 Atomic Mass ----------- @@ -7802,13 +7802,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 20.0008263024 + Effective nuclear repulsion energy (a.u.) 20.0011953703 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2061587482 0.0670468279 0.0095176196 + 0.2064120110 0.0666148221 0.0092894610 NWChem DFT Module @@ -7819,7 +7819,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934329438043 + Total DFT energy = -31.934330486319 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -7829,20 +7829,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.195199 1.808782 2.680275 -0.000019 -0.000024 0.000041 - 2 h -2.574204 0.281536 0.902455 -0.000015 0.000007 0.000004 - 3 h -1.570958 -6.002553 -1.157849 -0.000206 0.000057 0.000008 - 4 h 2.570335 -0.379147 1.021817 0.000022 0.000024 0.000001 - 5 li 3.980302 1.895270 -1.273820 -0.000003 -0.000013 -0.000002 - 6 li -0.283175 -2.396617 0.172285 0.000051 0.000000 -0.000039 - 7 li -3.257830 2.822993 -1.444014 -0.000003 -0.000011 -0.000019 - 8 h -0.122502 -6.224076 -1.161082 0.000174 -0.000039 0.000005 + 1 li 0.195205 1.808569 2.680475 -0.000017 -0.000025 0.000040 + 2 h -2.574076 0.281399 0.902367 -0.000014 0.000005 0.000003 + 3 h -1.571088 -6.002397 -1.157664 -0.000198 0.000055 0.000008 + 4 h 2.570369 -0.379099 1.021979 0.000020 0.000023 0.000002 + 5 li 3.979879 1.895509 -1.273963 -0.000003 -0.000011 -0.000002 + 6 li -0.283029 -2.396694 0.172391 0.000050 0.000002 -0.000038 + 7 li -3.257433 2.822828 -1.444292 -0.000003 -0.000011 -0.000019 + 8 h -0.122661 -6.223926 -1.161227 0.000165 -0.000038 0.000005 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 31 -31.93432944 -2.9D-07 0.00021 0.00002 0.00174 0.00468 275.3 +@ 31 -31.93433049 -2.9D-07 0.00020 0.00002 0.00173 0.00472 149.1 @@ -7854,85 +7854,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91988 0.00001 - 2 Stretch 1 4 1.92105 0.00000 - 3 Stretch 1 5 2.89694 0.00000 - 4 Stretch 1 6 2.60344 -0.00000 - 5 Stretch 1 7 2.89658 0.00001 - 6 Stretch 2 6 1.90463 -0.00000 - 7 Stretch 2 7 1.86585 -0.00000 - 8 Stretch 3 8 0.77540 0.00021 - 9 Stretch 4 5 1.86575 -0.00001 - 10 Stretch 4 6 1.90316 0.00001 - 11 Stretch 6 8 2.14647 -0.00002 - 12 Bend 1 2 6 85.79948 -0.00000 - 13 Bend 1 2 7 99.82745 0.00000 - 14 Bend 1 4 5 99.80563 0.00000 - 15 Bend 1 4 6 85.80756 -0.00000 - 16 Bend 1 5 4 40.80169 -0.00000 - 17 Bend 1 6 8 166.00167 0.00000 - 18 Bend 1 6 2 47.34608 0.00000 - 19 Bend 1 6 4 47.38469 0.00000 - 20 Bend 1 7 2 40.77451 -0.00000 - 21 Bend 2 1 4 91.25196 0.00000 - 22 Bend 2 1 5 100.39860 -0.00000 - 23 Bend 2 1 6 46.85444 -0.00000 - 24 Bend 2 1 7 39.39804 -0.00000 - 25 Bend 2 6 8 142.56294 -0.00001 - 26 Bend 2 6 4 92.27606 0.00000 - 27 Bend 3 8 6 79.48262 -0.00002 - 28 Bend 4 1 5 39.39268 -0.00000 - 29 Bend 4 1 6 46.80775 0.00000 - 30 Bend 4 1 7 100.38055 -0.00000 - 31 Bend 4 6 8 125.13759 0.00000 - 32 Bend 5 1 6 73.29346 -0.00000 - 33 Bend 5 1 7 83.62838 -0.00000 - 34 Bend 5 4 6 121.69275 -0.00000 - 35 Bend 6 1 7 73.31810 -0.00001 - 36 Bend 6 2 7 121.65066 -0.00000 - 37 Torsion 1 2 6 8 165.22666 0.00000 - 38 Torsion 1 2 6 4 -16.67351 -0.00000 - 39 Torsion 1 4 6 8 -164.74951 -0.00000 - 40 Torsion 1 4 6 2 16.66286 0.00000 - 41 Torsion 1 5 4 6 91.11846 -0.00000 - 42 Torsion 1 6 8 3 126.92409 -0.00000 - 43 Torsion 1 6 2 7 98.96151 0.00000 - 44 Torsion 1 6 4 5 -98.94178 -0.00000 - 45 Torsion 1 7 2 6 -91.11460 0.00000 - 46 Torsion 2 1 4 5 104.94338 -0.00000 - 47 Torsion 2 1 4 6 -16.51736 0.00000 - 48 Torsion 2 1 5 4 -79.13690 -0.00000 - 49 Torsion 2 1 6 8 -140.14728 0.00001 - 50 Torsion 2 1 6 4 157.07223 -0.00000 - 51 Torsion 2 6 8 3 -2.24399 -0.00000 - 52 Torsion 2 6 1 4 -157.07223 0.00000 - 53 Torsion 2 6 1 5 -122.65627 -0.00000 - 54 Torsion 2 6 1 7 -34.43362 -0.00000 - 55 Torsion 2 6 4 5 -82.27892 -0.00000 - 56 Torsion 2 7 1 4 79.16216 0.00000 - 57 Torsion 2 7 1 5 114.96716 0.00000 - 58 Torsion 2 7 1 6 40.54232 0.00000 - 59 Torsion 3 8 6 4 -179.92203 0.00000 - 60 Torsion 4 1 2 6 16.50437 0.00000 - 61 Torsion 4 1 2 7 -104.91280 0.00001 - 62 Torsion 4 1 6 8 62.78049 0.00001 - 63 Torsion 4 5 1 6 -40.48845 -0.00000 - 64 Torsion 4 5 1 7 -114.93982 0.00000 - 65 Torsion 4 6 1 5 34.41596 -0.00000 - 66 Torsion 4 6 1 7 122.63860 -0.00000 - 67 Torsion 4 6 2 7 82.28800 0.00000 - 68 Torsion 5 1 2 6 55.06982 -0.00000 - 69 Torsion 5 1 2 7 -66.34736 0.00000 - 70 Torsion 5 1 4 6 -121.46074 0.00000 - 71 Torsion 5 1 6 8 97.19644 0.00000 - 72 Torsion 5 4 1 6 121.46074 -0.00000 - 73 Torsion 5 4 1 7 66.36886 -0.00000 - 74 Torsion 5 4 6 8 96.30871 -0.00000 - 75 Torsion 6 1 2 7 -121.41718 0.00000 - 76 Torsion 6 2 1 7 121.41718 -0.00000 - 77 Torsion 6 4 1 7 -55.09187 0.00000 - 78 Torsion 7 1 6 8 -174.58091 0.00000 - 79 Torsion 7 2 6 8 -95.81184 0.00001 + 1 Stretch 1 2 1.91989 0.00001 + 2 Stretch 1 4 1.92099 0.00000 + 3 Stretch 1 5 2.89692 0.00000 + 4 Stretch 1 6 2.60339 -0.00000 + 5 Stretch 1 7 2.89664 0.00001 + 6 Stretch 2 6 1.90459 -0.00000 + 7 Stretch 2 7 1.86588 0.00000 + 8 Stretch 3 8 0.77539 0.00020 + 9 Stretch 4 5 1.86582 -0.00001 + 10 Stretch 4 6 1.90315 0.00001 + 11 Stretch 6 8 2.14640 -0.00002 + 12 Bend 1 2 6 85.79855 -0.00000 + 13 Bend 1 2 7 99.82917 0.00000 + 14 Bend 1 4 5 99.80430 0.00000 + 15 Bend 1 4 6 85.80768 -0.00000 + 16 Bend 1 5 4 40.80061 -0.00000 + 17 Bend 1 6 8 166.00708 0.00000 + 18 Bend 1 6 2 47.34731 0.00000 + 19 Bend 1 6 4 47.38365 0.00000 + 20 Bend 1 7 2 40.77337 -0.00000 + 21 Bend 2 1 4 91.25113 0.00000 + 22 Bend 2 1 5 100.39067 -0.00000 + 23 Bend 2 1 6 46.85414 -0.00000 + 24 Bend 2 1 7 39.39747 -0.00000 + 25 Bend 2 6 8 142.55673 -0.00001 + 26 Bend 2 6 4 92.27480 0.00000 + 27 Bend 3 8 6 79.48241 -0.00002 + 28 Bend 4 1 5 39.39508 -0.00000 + 29 Bend 4 1 6 46.80867 0.00000 + 30 Bend 4 1 7 100.37498 -0.00000 + 31 Bend 4 6 8 125.14482 0.00000 + 32 Bend 5 1 6 73.29287 -0.00000 + 33 Bend 5 1 7 83.61555 -0.00000 + 34 Bend 5 4 6 121.68516 -0.00000 + 35 Bend 6 1 7 73.31630 -0.00001 + 36 Bend 6 2 7 121.64812 -0.00000 + 37 Torsion 1 2 6 8 165.23181 0.00000 + 38 Torsion 1 2 6 4 -16.67804 -0.00000 + 39 Torsion 1 4 6 8 -164.75187 -0.00000 + 40 Torsion 1 4 6 2 16.66802 0.00000 + 41 Torsion 1 5 4 6 91.11638 -0.00000 + 42 Torsion 1 6 8 3 126.89916 -0.00000 + 43 Torsion 1 6 2 7 98.96290 0.00000 + 44 Torsion 1 6 4 5 -98.94013 -0.00000 + 45 Torsion 1 7 2 6 -91.11409 0.00000 + 46 Torsion 2 1 4 5 104.93096 -0.00000 + 47 Torsion 2 1 4 6 -16.52206 0.00000 + 48 Torsion 2 1 5 4 -79.14667 -0.00000 + 49 Torsion 2 1 6 8 -140.13871 0.00000 + 50 Torsion 2 1 6 4 157.06539 -0.00000 + 51 Torsion 2 6 8 3 -2.26489 -0.00000 + 52 Torsion 2 6 1 4 -157.06539 0.00000 + 53 Torsion 2 6 1 5 -122.64407 -0.00000 + 54 Torsion 2 6 1 7 -34.43464 -0.00000 + 55 Torsion 2 6 4 5 -82.27210 -0.00000 + 56 Torsion 2 7 1 4 79.16768 0.00000 + 57 Torsion 2 7 1 5 114.97182 0.00000 + 58 Torsion 2 7 1 6 40.54394 0.00000 + 59 Torsion 3 8 6 4 -179.93088 0.00000 + 60 Torsion 4 1 2 6 16.50941 0.00000 + 61 Torsion 4 1 2 7 -104.90507 0.00000 + 62 Torsion 4 1 6 8 62.79590 0.00001 + 63 Torsion 4 5 1 6 -40.49336 -0.00000 + 64 Torsion 4 5 1 7 -114.94647 0.00000 + 65 Torsion 4 6 1 5 34.42131 -0.00000 + 66 Torsion 4 6 1 7 122.63075 -0.00000 + 67 Torsion 4 6 2 7 82.28486 0.00000 + 68 Torsion 5 1 2 6 55.07867 -0.00000 + 69 Torsion 5 1 2 7 -66.33581 0.00000 + 70 Torsion 5 1 4 6 -121.45302 0.00000 + 71 Torsion 5 1 6 8 97.21721 0.00000 + 72 Torsion 5 4 1 6 121.45302 -0.00000 + 73 Torsion 5 4 1 7 66.35618 -0.00000 + 74 Torsion 5 4 6 8 96.30800 -0.00000 + 75 Torsion 6 1 2 7 -121.41448 0.00000 + 76 Torsion 6 2 1 7 121.41448 -0.00000 + 77 Torsion 6 4 1 7 -55.09684 0.00000 + 78 Torsion 7 1 6 8 -174.57335 0.00000 + 79 Torsion 7 2 6 8 -95.80529 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -7949,33 +7949,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 275.4 - Time prior to 1st pass: 275.4 + Time after variat. SCF: 149.2 + Time prior to 1st pass: 149.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343295759 -5.19D+01 3.94D-05 1.86D-07 276.4 - 1.74D-05 2.84D-07 - d= 0,ls=0.0,diis 2 -31.9343297817 -2.06D-07 9.03D-06 9.43D-09 277.3 - 2.84D-06 6.12D-09 - d= 0,ls=0.0,diis 3 -31.9343297794 2.23D-09 7.45D-06 9.35D-09 278.2 - 1.28D-06 5.66D-09 + d= 0,ls=0.0,diis 1 -31.9343306287 -5.19D+01 3.93D-05 1.77D-07 149.8 + 1.71D-05 2.71D-07 + d= 0,ls=0.0,diis 2 -31.9343308269 -1.98D-07 8.71D-06 8.95D-09 150.2 + 2.76D-06 5.82D-09 + d= 0,ls=0.0,diis 3 -31.9343308253 1.68D-09 7.12D-06 8.58D-09 150.7 + 1.23D-06 5.19D-09 - Total DFT energy = -31.934329779441 - One electron energy = -78.902954845722 - Coulomb energy = 35.361965430673 - Exchange-Corr. energy = -8.392588126378 - Nuclear repulsion energy = 19.999247761985 + Total DFT energy = -31.934330825250 + One electron energy = -78.903675114661 + Coulomb energy = 35.362324020672 + Exchange-Corr. energy = -8.392599804828 + Nuclear repulsion energy = 19.999620073567 - Numeric. integr. density = 15.000000088066 + Numeric. integr. density = 15.000000096436 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -7985,8 +7985,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-5.2D-07 hess= 1.8D-07 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 + step= 1.00 grad=-5.1D-07 hess= 1.7D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8008,14 +8008,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10309481 0.95913636 1.41715278 - 2 h 1.0000 -1.36318802 0.14947729 0.47910560 - 3 h 1.0000 -0.83043110 -3.17704898 -0.61308497 - 4 h 1.0000 1.35981750 -0.20092599 0.54010617 - 5 li 3.0000 2.10797326 1.00101930 -0.67377165 - 6 li 3.0000 -0.15135035 -1.26831362 0.09248862 - 7 li 3.0000 -1.72456665 1.49352515 -0.76371982 - 8 h 1.0000 -0.06377647 -3.29284758 -0.61582744 + 1 li 3.0000 0.10310677 0.95897717 1.41727678 + 2 h 1.0000 -1.36312786 0.14939036 0.47904803 + 3 h 1.0000 -0.83049929 -3.17690678 -0.61306325 + 4 h 1.0000 1.35984411 -0.20090428 0.54017868 + 5 li 3.0000 2.10777156 1.00114573 -0.67385122 + 6 li 3.0000 -0.15126424 -1.26832838 0.09247500 + 7 li 3.0000 -1.72439545 1.49343508 -0.76385108 + 8 h 1.0000 -0.06386262 -3.29278698 -0.61576366 Atomic Mass ----------- @@ -8024,13 +8024,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9992477620 + Effective nuclear repulsion energy (a.u.) 19.9996200736 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2038543523 0.0656798799 0.0127540357 + 0.2041097608 0.0651598699 0.0123744106 NWChem DFT Module @@ -8041,7 +8041,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934329779441 + Total DFT energy = -31.934330825250 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8051,20 +8051,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194821 1.812505 2.678030 -0.000045 0.000003 0.000041 - 2 h -2.576052 0.282471 0.905378 -0.000029 0.000006 0.000028 - 3 h -1.569287 -6.003752 -1.158563 -0.000172 0.000047 0.000007 - 4 h 2.569682 -0.379695 1.020653 0.000056 0.000033 -0.000029 - 5 li 3.983492 1.891652 -1.273244 0.000000 -0.000027 0.000015 - 6 li -0.286011 -2.396765 0.174778 0.000038 -0.000010 -0.000051 - 7 li -3.258958 2.822353 -1.443221 0.000012 -0.000019 -0.000013 - 8 h -0.120520 -6.222580 -1.163745 0.000141 -0.000034 0.000003 + 1 li 0.194844 1.812204 2.678265 -0.000043 0.000002 0.000040 + 2 h -2.575938 0.282307 0.905270 -0.000028 0.000004 0.000026 + 3 h -1.569416 -6.003483 -1.158522 -0.000169 0.000047 0.000007 + 4 h 2.569733 -0.379654 1.020790 0.000054 0.000032 -0.000027 + 5 li 3.983111 1.891891 -1.273394 0.000000 -0.000026 0.000015 + 6 li -0.285848 -2.396793 0.174752 0.000038 -0.000008 -0.000050 + 7 li -3.258635 2.822183 -1.443469 0.000011 -0.000018 -0.000014 + 8 h -0.120683 -6.222465 -1.163625 0.000138 -0.000033 0.000003 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 32 -31.93432978 -3.4D-07 0.00018 0.00002 0.00195 0.00372 280.7 +@ 32 -31.93433083 -3.4D-07 0.00017 0.00002 0.00193 0.00363 152.1 @@ -8076,85 +8076,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91976 0.00001 - 2 Stretch 1 4 1.92206 0.00001 - 3 Stretch 1 5 2.89711 0.00000 - 4 Stretch 1 6 2.60404 0.00001 - 5 Stretch 1 7 2.89519 0.00000 - 6 Stretch 2 6 1.90477 0.00000 - 7 Stretch 2 7 1.86592 -0.00001 - 8 Stretch 3 8 0.77536 0.00018 - 9 Stretch 4 5 1.86492 -0.00002 - 10 Stretch 4 6 1.90350 0.00002 - 11 Stretch 6 8 2.14665 -0.00002 - 12 Bend 1 2 6 85.82365 0.00000 - 13 Bend 1 2 7 99.76398 0.00000 - 14 Bend 1 4 5 99.80663 0.00001 - 15 Bend 1 4 6 85.79451 -0.00001 - 16 Bend 1 5 4 40.82458 0.00000 - 17 Bend 1 6 8 166.06913 0.00000 - 18 Bend 1 6 2 47.32966 0.00000 - 19 Bend 1 6 4 47.40190 0.00000 - 20 Bend 1 7 2 40.80449 0.00000 - 21 Bend 2 1 4 91.25389 0.00000 - 22 Bend 2 1 5 100.48633 -0.00000 - 23 Bend 2 1 6 46.84669 -0.00000 - 24 Bend 2 1 7 39.43153 -0.00000 - 25 Bend 2 6 8 142.64777 -0.00000 - 26 Bend 2 6 4 92.29042 0.00000 - 27 Bend 3 8 6 79.49288 -0.00002 - 28 Bend 4 1 5 39.36879 -0.00001 - 29 Bend 4 1 6 46.80359 0.00001 - 30 Bend 4 1 7 100.39500 -0.00000 - 31 Bend 4 6 8 125.03354 0.00000 - 32 Bend 5 1 6 73.31231 -0.00000 - 33 Bend 5 1 7 83.71536 0.00000 - 34 Bend 5 4 6 121.79158 -0.00000 - 35 Bend 6 1 7 73.32241 -0.00001 - 36 Bend 6 2 7 121.61295 -0.00001 - 37 Torsion 1 2 6 8 165.45903 0.00000 - 38 Torsion 1 2 6 4 -16.63270 -0.00000 - 39 Torsion 1 4 6 8 -164.93690 -0.00000 - 40 Torsion 1 4 6 2 16.61284 0.00000 - 41 Torsion 1 5 4 6 91.12183 -0.00001 - 42 Torsion 1 6 8 3 127.48685 -0.00000 - 43 Torsion 1 6 2 7 98.90089 0.00000 - 44 Torsion 1 6 4 5 -98.93721 -0.00000 - 45 Torsion 1 7 2 6 -91.09706 -0.00000 - 46 Torsion 2 1 4 5 105.08905 -0.00000 - 47 Torsion 2 1 4 6 -16.46996 0.00000 - 48 Torsion 2 1 5 4 -79.01797 -0.00000 - 49 Torsion 2 1 6 8 -140.74866 0.00001 - 50 Torsion 2 1 6 4 157.13677 0.00000 - 51 Torsion 2 6 8 3 -2.44693 -0.00000 - 52 Torsion 2 6 1 4 -157.13677 -0.00000 - 53 Torsion 2 6 1 5 -122.78583 -0.00001 - 54 Torsion 2 6 1 7 -34.47565 -0.00000 - 55 Torsion 2 6 4 5 -82.32437 -0.00000 - 56 Torsion 2 7 1 4 79.16096 0.00001 - 57 Torsion 2 7 1 5 114.97367 -0.00000 - 58 Torsion 2 7 1 6 40.55365 0.00000 - 59 Torsion 3 8 6 4 -179.89412 0.00000 - 60 Torsion 4 1 2 6 16.45801 0.00000 - 61 Torsion 4 1 2 7 -104.92345 0.00001 - 62 Torsion 4 1 6 8 62.11457 0.00001 - 63 Torsion 4 5 1 6 -40.42891 -0.00001 - 64 Torsion 4 5 1 7 -114.85979 0.00000 - 65 Torsion 4 6 1 5 34.35095 -0.00001 - 66 Torsion 4 6 1 7 122.66112 -0.00000 - 67 Torsion 4 6 2 7 82.26819 0.00000 - 68 Torsion 5 1 2 6 54.98202 -0.00001 - 69 Torsion 5 1 2 7 -66.39944 -0.00000 - 70 Torsion 5 1 4 6 -121.55901 0.00000 - 71 Torsion 5 1 6 8 96.46552 -0.00000 - 72 Torsion 5 4 1 6 121.55901 -0.00000 - 73 Torsion 5 4 1 7 66.48217 0.00000 - 74 Torsion 5 4 6 8 96.12589 -0.00000 - 75 Torsion 6 1 2 7 -121.38146 0.00001 - 76 Torsion 6 2 1 7 121.38146 -0.00001 - 77 Torsion 6 4 1 7 -55.07685 0.00000 - 78 Torsion 7 1 6 8 -175.22430 0.00000 - 79 Torsion 7 2 6 8 -95.64008 0.00000 + 1 Stretch 1 2 1.91978 0.00001 + 2 Stretch 1 4 1.92198 0.00001 + 3 Stretch 1 5 2.89712 0.00000 + 4 Stretch 1 6 2.60398 0.00001 + 5 Stretch 1 7 2.89529 0.00000 + 6 Stretch 2 6 1.90473 0.00000 + 7 Stretch 2 7 1.86595 -0.00000 + 8 Stretch 3 8 0.77535 0.00017 + 9 Stretch 4 5 1.86499 -0.00002 + 10 Stretch 4 6 1.90349 0.00002 + 11 Stretch 6 8 2.14655 -0.00002 + 12 Bend 1 2 6 85.82184 0.00000 + 13 Bend 1 2 7 99.76721 0.00000 + 14 Bend 1 4 5 99.80688 0.00001 + 15 Bend 1 4 6 85.79434 -0.00001 + 16 Bend 1 5 4 40.82253 0.00000 + 17 Bend 1 6 8 166.06800 0.00000 + 18 Bend 1 6 2 47.33166 0.00000 + 19 Bend 1 6 4 47.40088 0.00000 + 20 Bend 1 7 2 40.80278 0.00000 + 21 Bend 2 1 4 91.25367 0.00000 + 22 Bend 2 1 5 100.47832 -0.00000 + 23 Bend 2 1 6 46.84650 -0.00000 + 24 Bend 2 1 7 39.43001 -0.00000 + 25 Bend 2 6 8 142.64120 -0.00000 + 26 Bend 2 6 4 92.29015 0.00000 + 27 Bend 3 8 6 79.49254 -0.00002 + 28 Bend 4 1 5 39.37059 -0.00001 + 29 Bend 4 1 6 46.80479 0.00001 + 30 Bend 4 1 7 100.38953 -0.00000 + 31 Bend 4 6 8 125.04050 0.00000 + 32 Bend 5 1 6 73.31090 -0.00000 + 33 Bend 5 1 7 83.70293 0.00000 + 34 Bend 5 4 6 121.78255 -0.00000 + 35 Bend 6 1 7 73.31957 -0.00001 + 36 Bend 6 2 7 121.60953 -0.00001 + 37 Torsion 1 2 6 8 165.45087 0.00000 + 38 Torsion 1 2 6 4 -16.63647 -0.00000 + 39 Torsion 1 4 6 8 -164.92941 -0.00000 + 40 Torsion 1 4 6 2 16.61744 0.00000 + 41 Torsion 1 5 4 6 91.12011 -0.00001 + 42 Torsion 1 6 8 3 127.45873 -0.00000 + 43 Torsion 1 6 2 7 98.90350 0.00000 + 44 Torsion 1 6 4 5 -98.93719 -0.00000 + 45 Torsion 1 7 2 6 -91.09629 -0.00000 + 46 Torsion 2 1 4 5 105.07591 -0.00000 + 47 Torsion 2 1 4 6 -16.47392 0.00000 + 48 Torsion 2 1 5 4 -79.02862 -0.00000 + 49 Torsion 2 1 6 8 -140.71961 0.00001 + 50 Torsion 2 1 6 4 157.13104 0.00000 + 51 Torsion 2 6 8 3 -2.44067 -0.00000 + 52 Torsion 2 6 1 4 -157.13104 -0.00000 + 53 Torsion 2 6 1 5 -122.77445 -0.00001 + 54 Torsion 2 6 1 7 -34.47651 -0.00000 + 55 Torsion 2 6 4 5 -82.31975 -0.00000 + 56 Torsion 2 7 1 4 79.16693 0.00001 + 57 Torsion 2 7 1 5 114.97827 -0.00000 + 58 Torsion 2 7 1 6 40.55615 0.00000 + 59 Torsion 3 8 6 4 -179.89300 0.00000 + 60 Torsion 4 1 2 6 16.46236 0.00000 + 61 Torsion 4 1 2 7 -104.91541 0.00001 + 62 Torsion 4 1 6 8 62.14935 0.00001 + 63 Torsion 4 5 1 6 -40.43503 -0.00001 + 64 Torsion 4 5 1 7 -114.86648 0.00000 + 65 Torsion 4 6 1 5 34.35659 -0.00001 + 66 Torsion 4 6 1 7 122.65453 -0.00000 + 67 Torsion 4 6 2 7 82.26704 0.00000 + 68 Torsion 5 1 2 6 54.98975 -0.00001 + 69 Torsion 5 1 2 7 -66.38802 -0.00000 + 70 Torsion 5 1 4 6 -121.54983 0.00000 + 71 Torsion 5 1 6 8 96.50594 -0.00000 + 72 Torsion 5 4 1 6 121.54983 -0.00000 + 73 Torsion 5 4 1 7 66.46959 0.00000 + 74 Torsion 5 4 6 8 96.13340 -0.00000 + 75 Torsion 6 1 2 7 -121.37777 0.00001 + 76 Torsion 6 2 1 7 121.37777 -0.00001 + 77 Torsion 6 4 1 7 -55.08024 0.00000 + 78 Torsion 7 1 6 8 -175.19612 0.00000 + 79 Torsion 7 2 6 8 -95.64563 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8171,33 +8171,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 280.8 - Time prior to 1st pass: 280.8 + Time after variat. SCF: 152.1 + Time prior to 1st pass: 152.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343298061 -5.19D+01 2.92D-05 2.88D-07 281.8 - 1.48D-05 3.45D-07 - d= 0,ls=0.0,diis 2 -31.9343300059 -2.00D-07 5.13D-06 6.33D-09 282.7 - 2.36D-06 4.65D-09 - d= 0,ls=0.0,diis 3 -31.9343300056 3.49D-10 4.23D-06 5.59D-09 283.5 - 1.12D-06 4.13D-09 + d= 0,ls=0.0,diis 1 -31.9343308490 -5.19D+01 2.98D-05 2.91D-07 152.7 + 1.49D-05 3.51D-07 + d= 0,ls=0.0,diis 2 -31.9343310528 -2.04D-07 5.05D-06 6.29D-09 153.2 + 2.35D-06 4.64D-09 + d= 0,ls=0.0,diis 3 -31.9343310527 9.37D-11 4.06D-06 5.38D-09 153.7 + 1.11D-06 4.00D-09 - Total DFT energy = -31.934330005581 - One electron energy = -78.899397671433 - Coulomb energy = 35.360251332416 - Exchange-Corr. energy = -8.392600993644 - Nuclear repulsion energy = 19.997417327080 + Total DFT energy = -31.934331052694 + One electron energy = -78.900014641964 + Coulomb energy = 35.360557681707 + Exchange-Corr. energy = -8.392609554649 + Nuclear repulsion energy = 19.997735462212 - Numeric. integr. density = 15.000000203501 + Numeric. integr. density = 15.000000212173 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -8207,8 +8207,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.4D-07 hess= 1.2D-07 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 + step= 1.00 grad=-3.5D-07 hess= 1.2D-07 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8230,14 +8230,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10285378 0.96073109 1.41626689 - 2 h 1.0000 -1.36372733 0.15020330 0.48008713 - 3 h 1.0000 -0.82979943 -3.17895764 -0.61151277 - 4 h 1.0000 1.35925612 -0.20118015 0.53990371 - 5 li 3.0000 2.10925604 0.99977306 -0.67342238 - 6 li 3.0000 -0.15252594 -1.26832307 0.09352682 - 7 li 3.0000 -1.72481357 1.49371556 -0.76350971 - 8 h 1.0000 -0.06292670 -3.29194023 -0.61889041 + 1 li 3.0000 0.10285941 0.96059416 1.41637471 + 2 h 1.0000 -1.36369150 0.15013051 0.48005717 + 3 h 1.0000 -0.82985465 -3.17880624 -0.61149684 + 4 h 1.0000 1.35928235 -0.20116085 0.53997363 + 5 li 3.0000 2.10910824 0.99984217 -0.67349857 + 6 li 3.0000 -0.15245220 -1.26832758 0.09351120 + 7 li 3.0000 -1.72468833 1.49360947 -0.76363197 + 8 h 1.0000 -0.06299034 -3.29185971 -0.61884004 Atomic Mass ----------- @@ -8246,13 +8246,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9974173271 + Effective nuclear repulsion energy (a.u.) 19.9977354622 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2024153314 0.0676809009 0.0154438744 + 0.2026300172 0.0670065679 0.0150422990 NWChem DFT Module @@ -8263,7 +8263,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934330005581 + Total DFT energy = -31.934331052694 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8273,20 +8273,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194365 1.815519 2.676356 -0.000070 0.000023 0.000036 - 2 h -2.577071 0.283843 0.907233 -0.000027 0.000008 0.000048 - 3 h -1.568094 -6.007359 -1.155592 -0.000064 0.000018 0.000004 - 4 h 2.568622 -0.380175 1.020270 0.000064 0.000031 -0.000040 - 5 li 3.985916 1.889297 -1.272584 0.000009 -0.000027 0.000017 - 6 li -0.288232 -2.396783 0.176740 0.000034 -0.000011 -0.000057 - 7 li -3.259425 2.822713 -1.442824 0.000023 -0.000022 -0.000008 - 8 h -0.118914 -6.220865 -1.169533 0.000032 -0.000019 -0.000001 + 1 li 0.194376 1.815260 2.676560 -0.000068 0.000021 0.000036 + 2 h -2.577003 0.283706 0.907177 -0.000027 0.000007 0.000047 + 3 h -1.568198 -6.007073 -1.155561 -0.000065 0.000019 0.000004 + 4 h 2.568671 -0.380139 1.020402 0.000062 0.000030 -0.000039 + 5 li 3.985637 1.889428 -1.272728 0.000009 -0.000026 0.000017 + 6 li -0.288093 -2.396792 0.176711 0.000034 -0.000010 -0.000056 + 7 li -3.259188 2.822513 -1.443055 0.000022 -0.000022 -0.000008 + 8 h -0.119034 -6.220713 -1.169438 0.000033 -0.000019 -0.000000 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 33 -31.93433001 -2.3D-07 0.00007 0.00001 0.00207 0.00578 286.1 +@ 33 -31.93433105 -2.3D-07 0.00007 0.00001 0.00209 0.00581 155.0 @@ -8298,85 +8298,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91944 0.00000 - 2 Stretch 1 4 1.92265 0.00002 - 3 Stretch 1 5 2.89724 0.00001 - 4 Stretch 1 6 2.60452 0.00002 - 5 Stretch 1 7 2.89411 -0.00001 - 6 Stretch 2 6 1.90490 0.00001 - 7 Stretch 2 7 1.86600 -0.00001 + 1 Stretch 1 2 1.91946 0.00000 + 2 Stretch 1 4 1.92259 0.00002 + 3 Stretch 1 5 2.89727 0.00001 + 4 Stretch 1 6 2.60447 0.00002 + 5 Stretch 1 7 2.89421 -0.00001 + 6 Stretch 2 6 1.90487 0.00001 + 7 Stretch 2 7 1.86602 -0.00001 8 Stretch 3 8 0.77519 0.00007 - 9 Stretch 4 5 1.86466 -0.00002 - 10 Stretch 4 6 1.90356 0.00002 - 11 Stretch 6 8 2.14723 -0.00000 - 12 Bend 1 2 6 85.84877 0.00001 - 13 Bend 1 2 7 99.72216 -0.00000 - 14 Bend 1 4 5 99.79997 0.00001 - 15 Bend 1 4 6 85.79608 -0.00001 - 16 Bend 1 5 4 40.83880 0.00001 - 17 Bend 1 6 8 166.16296 0.00001 - 18 Bend 1 6 2 47.30978 -0.00000 - 19 Bend 1 6 4 47.40970 0.00000 - 20 Bend 1 7 2 40.82099 0.00000 - 21 Bend 2 1 4 91.24868 0.00000 - 22 Bend 2 1 5 100.54660 0.00000 - 23 Bend 2 1 6 46.84145 -0.00000 - 24 Bend 2 1 7 39.45684 -0.00000 - 25 Bend 2 6 8 142.71789 -0.00000 - 26 Bend 2 6 4 92.28781 0.00000 - 27 Bend 3 8 6 79.52558 -0.00001 - 28 Bend 4 1 5 39.36123 -0.00001 - 29 Bend 4 1 6 46.79422 0.00001 - 30 Bend 4 1 7 100.40853 -0.00000 - 31 Bend 4 6 8 124.95927 -0.00000 - 32 Bend 5 1 6 73.32936 -0.00000 - 33 Bend 5 1 7 83.77757 0.00000 - 34 Bend 5 4 6 121.86467 0.00000 - 35 Bend 6 1 7 73.33240 -0.00001 - 36 Bend 6 2 7 121.59813 -0.00001 - 37 Torsion 1 2 6 8 165.72682 0.00000 - 38 Torsion 1 2 6 4 -16.60460 -0.00000 - 39 Torsion 1 4 6 8 -165.14577 -0.00000 - 40 Torsion 1 4 6 2 16.57718 -0.00000 - 41 Torsion 1 5 4 6 91.13307 -0.00001 - 42 Torsion 1 6 8 3 127.74127 -0.00001 - 43 Torsion 1 6 2 7 98.86681 0.00000 - 44 Torsion 1 6 4 5 -98.93204 0.00000 - 45 Torsion 1 7 2 6 -91.09832 -0.00000 - 46 Torsion 2 1 4 5 105.19473 0.00000 - 47 Torsion 2 1 4 6 -16.43859 0.00000 - 48 Torsion 2 1 5 4 -78.92922 0.00000 - 49 Torsion 2 1 6 8 -141.35874 0.00001 - 50 Torsion 2 1 6 4 157.17940 0.00000 - 51 Torsion 2 6 8 3 -2.99474 -0.00000 - 52 Torsion 2 6 1 4 -157.17940 -0.00000 - 53 Torsion 2 6 1 5 -122.86945 -0.00001 - 54 Torsion 2 6 1 7 -34.49972 -0.00000 - 55 Torsion 2 6 4 5 -82.35486 -0.00000 - 56 Torsion 2 7 1 4 79.14587 0.00001 - 57 Torsion 2 7 1 5 114.97319 -0.00000 - 58 Torsion 2 7 1 6 40.55310 0.00000 - 59 Torsion 3 8 6 4 179.84810 0.00000 - 60 Torsion 4 1 2 6 16.42551 0.00000 - 61 Torsion 4 1 2 7 -104.94403 0.00001 - 62 Torsion 4 1 6 8 61.46186 0.00001 - 63 Torsion 4 5 1 6 -40.37817 -0.00001 - 64 Torsion 4 5 1 7 -114.80152 0.00000 - 65 Torsion 4 6 1 5 34.30995 -0.00001 - 66 Torsion 4 6 1 7 122.67968 -0.00000 - 67 Torsion 4 6 2 7 82.26221 0.00000 - 68 Torsion 5 1 2 6 54.92834 -0.00001 - 69 Torsion 5 1 2 7 -66.44121 -0.00000 - 70 Torsion 5 1 4 6 -121.63331 -0.00000 - 71 Torsion 5 1 6 8 95.77181 -0.00000 - 72 Torsion 5 4 1 6 121.63331 0.00000 - 73 Torsion 5 4 1 7 66.56567 0.00000 - 74 Torsion 5 4 6 8 95.92220 -0.00000 - 75 Torsion 6 1 2 7 -121.36954 0.00001 - 76 Torsion 6 2 1 7 121.36954 -0.00001 - 77 Torsion 6 4 1 7 -55.06765 0.00000 - 78 Torsion 7 1 6 8 -175.85846 0.00000 - 79 Torsion 7 2 6 8 -95.40637 0.00000 + 9 Stretch 4 5 1.86471 -0.00002 + 10 Stretch 4 6 1.90355 0.00002 + 11 Stretch 6 8 2.14712 -0.00000 + 12 Bend 1 2 6 85.84677 0.00001 + 13 Bend 1 2 7 99.72568 -0.00000 + 14 Bend 1 4 5 99.80163 0.00001 + 15 Bend 1 4 6 85.79564 -0.00001 + 16 Bend 1 5 4 40.83641 0.00001 + 17 Bend 1 6 8 166.16195 0.00001 + 18 Bend 1 6 2 47.31154 -0.00000 + 19 Bend 1 6 4 47.40897 0.00000 + 20 Bend 1 7 2 40.81914 0.00000 + 21 Bend 2 1 4 91.24929 0.00000 + 22 Bend 2 1 5 100.54031 0.00000 + 23 Bend 2 1 6 46.84169 -0.00000 + 24 Bend 2 1 7 39.45517 -0.00000 + 25 Bend 2 6 8 142.71226 -0.00000 + 26 Bend 2 6 4 92.28804 0.00000 + 27 Bend 3 8 6 79.52498 -0.00001 + 28 Bend 4 1 5 39.36196 -0.00001 + 29 Bend 4 1 6 46.79539 0.00001 + 30 Bend 4 1 7 100.40385 -0.00000 + 31 Bend 4 6 8 124.96481 -0.00000 + 32 Bend 5 1 6 73.32739 -0.00000 + 33 Bend 5 1 7 83.76746 0.00000 + 34 Bend 5 4 6 121.85632 0.00000 + 35 Bend 6 1 7 73.32930 -0.00001 + 36 Bend 6 2 7 121.59354 -0.00001 + 37 Torsion 1 2 6 8 165.71961 0.00000 + 38 Torsion 1 2 6 4 -16.60695 -0.00000 + 39 Torsion 1 4 6 8 -165.13948 -0.00000 + 40 Torsion 1 4 6 2 16.58022 -0.00000 + 41 Torsion 1 5 4 6 91.13204 -0.00001 + 42 Torsion 1 6 8 3 127.71752 -0.00001 + 43 Torsion 1 6 2 7 98.86962 0.00000 + 44 Torsion 1 6 4 5 -98.93352 0.00000 + 45 Torsion 1 7 2 6 -91.09728 -0.00000 + 46 Torsion 2 1 4 5 105.18363 0.00000 + 47 Torsion 2 1 4 6 -16.44118 0.00000 + 48 Torsion 2 1 5 4 -78.93857 0.00000 + 49 Torsion 2 1 6 8 -141.33344 0.00001 + 50 Torsion 2 1 6 4 157.17580 0.00000 + 51 Torsion 2 6 8 3 -2.98844 -0.00000 + 52 Torsion 2 6 1 4 -157.17580 -0.00000 + 53 Torsion 2 6 1 5 -122.86126 -0.00001 + 54 Torsion 2 6 1 7 -34.50102 -0.00000 + 55 Torsion 2 6 4 5 -82.35331 -0.00000 + 56 Torsion 2 7 1 4 79.15211 0.00001 + 57 Torsion 2 7 1 5 114.97760 -0.00000 + 58 Torsion 2 7 1 6 40.55664 0.00000 + 59 Torsion 3 8 6 4 179.84866 0.00000 + 60 Torsion 4 1 2 6 16.42836 0.00000 + 61 Torsion 4 1 2 7 -104.93628 0.00001 + 62 Torsion 4 1 6 8 61.49076 0.00001 + 63 Torsion 4 5 1 6 -40.38406 -0.00001 + 64 Torsion 4 5 1 7 -114.80707 0.00000 + 65 Torsion 4 6 1 5 34.31454 -0.00001 + 66 Torsion 4 6 1 7 122.67478 -0.00000 + 67 Torsion 4 6 2 7 82.26267 0.00000 + 68 Torsion 5 1 2 6 54.93336 -0.00001 + 69 Torsion 5 1 2 7 -66.43128 -0.00000 + 70 Torsion 5 1 4 6 -121.62481 -0.00000 + 71 Torsion 5 1 6 8 95.80530 -0.00000 + 72 Torsion 5 4 1 6 121.62481 0.00000 + 73 Torsion 5 4 1 7 66.55522 0.00000 + 74 Torsion 5 4 6 8 95.92700 -0.00000 + 75 Torsion 6 1 2 7 -121.36464 0.00001 + 76 Torsion 6 2 1 7 121.36464 -0.00001 + 77 Torsion 6 4 1 7 -55.06959 0.00000 + 78 Torsion 7 1 6 8 -175.83446 0.00000 + 79 Torsion 7 2 6 8 -95.41077 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8393,33 +8393,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 286.2 - Time prior to 1st pass: 286.2 + Time after variat. SCF: 155.1 + Time prior to 1st pass: 155.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343300291 -5.19D+01 1.68D-05 1.90D-07 287.2 - 9.65D-06 2.01D-07 - d= 0,ls=0.0,diis 2 -31.9343301323 -1.03D-07 3.76D-06 2.05D-09 288.0 - 1.40D-06 1.36D-09 - d= 0,ls=0.0,diis 3 -31.9343301317 5.47D-10 3.16D-06 1.94D-09 288.9 - 6.84D-07 1.19D-09 + d= 0,ls=0.0,diis 1 -31.9343310698 -5.19D+01 1.71D-05 2.00D-07 155.6 + 9.79D-06 2.11D-07 + d= 0,ls=0.0,diis 2 -31.9343311780 -1.08D-07 3.60D-06 2.02D-09 156.1 + 1.39D-06 1.37D-09 + d= 0,ls=0.0,diis 3 -31.9343311776 3.89D-10 3.01D-06 1.82D-09 156.6 + 6.69D-07 1.13D-09 - Total DFT energy = -31.934330131723 - One electron energy = -78.897062688719 - Coulomb energy = 35.359107737168 - Exchange-Corr. energy = -8.392616470278 - Nuclear repulsion energy = 19.996241290106 + Total DFT energy = -31.934331177641 + One electron energy = -78.897568144072 + Coulomb energy = 35.359358604657 + Exchange-Corr. energy = -8.392622889792 + Nuclear repulsion energy = 19.996501251567 - Numeric. integr. density = 15.000000212907 + Numeric. integr. density = 15.000000224275 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -8429,8 +8429,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.9D-07 hess= 6.0D-08 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 + step= 1.00 grad=-1.9D-07 hess= 6.1D-08 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8452,14 +8452,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10272211 0.96141598 1.41586824 - 2 h 1.0000 -1.36387668 0.15079698 0.48026904 - 3 h 1.0000 -0.82938904 -3.18074166 -0.60960139 - 4 h 1.0000 1.35872070 -0.20142964 0.53993423 - 5 li 3.0000 2.10977169 0.99926826 -0.67320793 - 6 li 3.0000 -0.15316648 -1.26831185 0.09394495 - 7 li 3.0000 -1.72482875 1.49437470 -0.76336832 - 8 h 1.0000 -0.06238058 -3.29135085 -0.62138953 + 1 li 3.0000 0.10271578 0.96130388 1.41596377 + 2 h 1.0000 -1.36385326 0.15074921 0.48025832 + 3 h 1.0000 -0.82943870 -3.18062302 -0.60954198 + 4 h 1.0000 1.35874350 -0.20140786 0.54001026 + 5 li 3.0000 2.10965304 0.99930180 -0.67327892 + 6 li 3.0000 -0.15309685 -1.26831542 0.09393678 + 7 li 3.0000 -1.72472222 1.49426815 -0.76348891 + 8 h 1.0000 -0.06242833 -3.29125481 -0.62141004 Atomic Mass ----------- @@ -8468,13 +8468,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9962412901 + Effective nuclear repulsion energy (a.u.) 19.9965012516 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2013883106 0.0708951193 0.0168623468 + 0.2015817472 0.0701820191 0.0164684701 NWChem DFT Module @@ -8485,7 +8485,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934330131723 + Total DFT energy = -31.934331177641 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8495,20 +8495,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194117 1.816813 2.675603 -0.000080 0.000030 0.000033 - 2 h -2.577353 0.284965 0.907577 -0.000018 0.000010 0.000057 - 3 h -1.567318 -6.010730 -1.151980 0.000033 -0.000007 0.000000 - 4 h 2.567610 -0.380647 1.020328 0.000052 0.000023 -0.000037 - 5 li 3.986890 1.888343 -1.272179 0.000015 -0.000021 0.000012 - 6 li -0.289443 -2.396762 0.177530 0.000037 -0.000009 -0.000057 - 7 li -3.259454 2.823959 -1.442557 0.000027 -0.000020 -0.000006 - 8 h -0.117882 -6.219751 -1.174256 -0.000066 -0.000007 -0.000002 + 1 li 0.194105 1.816601 2.675784 -0.000078 0.000029 0.000033 + 2 h -2.577309 0.284875 0.907557 -0.000018 0.000010 0.000056 + 3 h -1.567412 -6.010506 -1.151867 0.000029 -0.000006 0.000000 + 4 h 2.567653 -0.380606 1.020471 0.000051 0.000023 -0.000036 + 5 li 3.986666 1.888407 -1.272313 0.000016 -0.000021 0.000011 + 6 li -0.289311 -2.396769 0.177515 0.000038 -0.000008 -0.000056 + 7 li -3.259252 2.823757 -1.442785 0.000025 -0.000020 -0.000006 + 8 h -0.117972 -6.219570 -1.174295 -0.000062 -0.000007 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 34 -31.93433013 -1.3D-07 0.00003 0.00001 0.00159 0.00472 291.5 +@ 34 -31.93433118 -1.2D-07 0.00003 0.00001 0.00162 0.00485 157.9 ok @@ -8521,84 +8521,84 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.91921 -0.00000 - 2 Stretch 1 4 1.92276 0.00002 - 3 Stretch 1 5 2.89723 0.00001 - 4 Stretch 1 6 2.60474 0.00002 - 5 Stretch 1 7 2.89362 -0.00001 - 6 Stretch 2 6 1.90498 0.00001 - 7 Stretch 2 7 1.86604 -0.00001 - 8 Stretch 3 8 0.77503 -0.00003 - 9 Stretch 4 5 1.86480 -0.00001 + 2 Stretch 1 4 1.92271 0.00002 + 3 Stretch 1 5 2.89727 0.00001 + 4 Stretch 1 6 2.60469 0.00002 + 5 Stretch 1 7 2.89372 -0.00001 + 6 Stretch 2 6 1.90497 0.00001 + 7 Stretch 2 7 1.86606 -0.00001 + 8 Stretch 3 8 0.77504 -0.00003 + 9 Stretch 4 5 1.86484 -0.00001 10 Stretch 4 6 1.90340 0.00002 - 11 Stretch 6 8 2.14770 0.00001 - 12 Bend 1 2 6 85.86187 0.00001 - 13 Bend 1 2 7 99.70605 -0.00000 - 14 Bend 1 4 5 99.79075 0.00000 - 15 Bend 1 4 6 85.80604 -0.00001 - 16 Bend 1 5 4 40.84305 0.00001 - 17 Bend 1 6 8 166.22117 0.00001 - 18 Bend 1 6 2 47.29828 -0.00001 - 19 Bend 1 6 4 47.40885 0.00000 - 20 Bend 1 7 2 40.82571 0.00000 - 21 Bend 2 1 4 91.24064 0.00000 - 22 Bend 2 1 5 100.56690 0.00000 - 23 Bend 2 1 6 46.83985 -0.00000 - 24 Bend 2 1 7 39.46824 0.00000 - 25 Bend 2 6 8 142.76100 0.00000 - 26 Bend 2 6 4 92.27823 -0.00000 - 27 Bend 3 8 6 79.55270 0.00000 - 28 Bend 4 1 5 39.36619 -0.00001 - 29 Bend 4 1 6 46.78512 0.00000 - 30 Bend 4 1 7 100.42011 -0.00000 - 31 Bend 4 6 8 124.92077 0.00000 - 32 Bend 5 1 6 73.33924 -0.00000 - 33 Bend 5 1 7 83.80434 0.00000 - 34 Bend 5 4 6 121.89596 0.00000 - 35 Bend 6 1 7 73.34596 -0.00000 - 36 Bend 6 2 7 121.61125 -0.00001 - 37 Torsion 1 2 6 8 165.89639 0.00000 - 38 Torsion 1 2 6 4 -16.59662 -0.00000 - 39 Torsion 1 4 6 8 -165.27335 -0.00001 - 40 Torsion 1 4 6 2 16.56629 -0.00000 - 41 Torsion 1 5 4 6 91.14496 -0.00001 - 42 Torsion 1 6 8 3 127.76559 -0.00001 - 43 Torsion 1 6 2 7 98.85619 0.00000 - 44 Torsion 1 6 4 5 -98.92806 0.00000 - 45 Torsion 1 7 2 6 -91.10632 -0.00001 - 46 Torsion 2 1 4 5 105.23592 0.00000 - 47 Torsion 2 1 4 6 -16.43054 0.00000 - 48 Torsion 2 1 5 4 -78.89225 0.00000 - 49 Torsion 2 1 6 8 -141.74815 0.00001 - 50 Torsion 2 1 6 4 157.19017 0.00000 - 51 Torsion 2 6 8 3 -3.48183 -0.00000 - 52 Torsion 2 6 1 4 -157.19017 -0.00000 - 53 Torsion 2 6 1 5 -122.89205 -0.00001 - 54 Torsion 2 6 1 7 -34.50014 -0.00001 - 55 Torsion 2 6 4 5 -82.36177 -0.00000 - 56 Torsion 2 7 1 4 79.12284 0.00001 - 57 Torsion 2 7 1 5 114.96300 0.00000 - 58 Torsion 2 7 1 6 40.54049 0.00000 - 59 Torsion 3 8 6 4 179.55669 0.00000 - 60 Torsion 4 1 2 6 16.41540 0.00000 - 61 Torsion 4 1 2 7 -104.96920 0.00001 - 62 Torsion 4 1 6 8 61.06167 0.00001 - 63 Torsion 4 5 1 6 -40.35102 -0.00000 - 64 Torsion 4 5 1 7 -114.78074 0.00000 - 65 Torsion 4 6 1 5 34.29812 -0.00001 - 66 Torsion 4 6 1 7 122.69004 -0.00000 - 67 Torsion 4 6 2 7 82.25957 0.00000 - 68 Torsion 5 1 2 6 54.91713 -0.00001 - 69 Torsion 5 1 2 7 -66.46747 -0.00000 - 70 Torsion 5 1 4 6 -121.66646 -0.00000 - 71 Torsion 5 1 6 8 95.35979 -0.00000 - 72 Torsion 5 4 1 6 121.66646 0.00000 - 73 Torsion 5 4 1 7 66.59947 0.00000 - 74 Torsion 5 4 6 8 95.79859 -0.00000 - 75 Torsion 6 1 2 7 -121.38460 0.00001 - 76 Torsion 6 2 1 7 121.38460 -0.00001 - 77 Torsion 6 4 1 7 -55.06699 -0.00000 - 78 Torsion 7 1 6 8 -176.24829 0.00000 - 79 Torsion 7 2 6 8 -95.24742 0.00000 + 11 Stretch 6 8 2.14761 0.00001 + 12 Bend 1 2 6 85.85997 0.00001 + 13 Bend 1 2 7 99.70980 -0.00000 + 14 Bend 1 4 5 99.79311 0.00000 + 15 Bend 1 4 6 85.80566 -0.00001 + 16 Bend 1 5 4 40.84058 0.00001 + 17 Bend 1 6 8 166.22224 0.00001 + 18 Bend 1 6 2 47.29933 -0.00001 + 19 Bend 1 6 4 47.40824 0.00000 + 20 Bend 1 7 2 40.82362 0.00000 + 21 Bend 2 1 4 91.24188 0.00000 + 22 Bend 2 1 5 100.56163 0.00000 + 23 Bend 2 1 6 46.84070 -0.00000 + 24 Bend 2 1 7 39.46658 0.00000 + 25 Bend 2 6 8 142.75602 0.00000 + 26 Bend 2 6 4 92.27813 -0.00000 + 27 Bend 3 8 6 79.55225 0.00000 + 28 Bend 4 1 5 39.36631 -0.00001 + 29 Bend 4 1 6 46.78610 0.00000 + 30 Bend 4 1 7 100.41603 -0.00000 + 31 Bend 4 6 8 124.92589 0.00000 + 32 Bend 5 1 6 73.33683 -0.00000 + 33 Bend 5 1 7 83.79553 0.00000 + 34 Bend 5 4 6 121.88803 0.00000 + 35 Bend 6 1 7 73.34311 -0.00000 + 36 Bend 6 2 7 121.60601 -0.00001 + 37 Torsion 1 2 6 8 165.89333 0.00000 + 38 Torsion 1 2 6 4 -16.59823 -0.00000 + 39 Torsion 1 4 6 8 -165.27055 -0.00001 + 40 Torsion 1 4 6 2 16.56836 -0.00000 + 41 Torsion 1 5 4 6 91.14452 -0.00001 + 42 Torsion 1 6 8 3 127.74040 -0.00001 + 43 Torsion 1 6 2 7 98.85931 0.00000 + 44 Torsion 1 6 4 5 -98.93042 0.00000 + 45 Torsion 1 7 2 6 -91.10543 -0.00001 + 46 Torsion 2 1 4 5 105.22586 0.00000 + 47 Torsion 2 1 4 6 -16.43254 0.00000 + 48 Torsion 2 1 5 4 -78.90106 0.00000 + 49 Torsion 2 1 6 8 -141.72997 0.00001 + 50 Torsion 2 1 6 4 157.18766 0.00000 + 51 Torsion 2 6 8 3 -3.48708 -0.00000 + 52 Torsion 2 6 1 4 -157.18766 -0.00000 + 53 Torsion 2 6 1 5 -122.88556 -0.00001 + 54 Torsion 2 6 1 7 -34.50166 -0.00001 + 55 Torsion 2 6 4 5 -82.36206 -0.00000 + 56 Torsion 2 7 1 4 79.12934 0.00001 + 57 Torsion 2 7 1 5 114.96733 0.00000 + 58 Torsion 2 7 1 6 40.54479 0.00000 + 59 Torsion 3 8 6 4 179.54987 0.00000 + 60 Torsion 4 1 2 6 16.41744 0.00000 + 61 Torsion 4 1 2 7 -104.96162 0.00001 + 62 Torsion 4 1 6 8 61.08237 0.00001 + 63 Torsion 4 5 1 6 -40.35664 -0.00000 + 64 Torsion 4 5 1 7 -114.78591 0.00000 + 65 Torsion 4 6 1 5 34.30210 -0.00001 + 66 Torsion 4 6 1 7 122.68600 -0.00000 + 67 Torsion 4 6 2 7 82.26109 0.00000 + 68 Torsion 5 1 2 6 54.92068 -0.00001 + 69 Torsion 5 1 2 7 -66.45838 -0.00000 + 70 Torsion 5 1 4 6 -121.65840 -0.00000 + 71 Torsion 5 1 6 8 95.38447 -0.00000 + 72 Torsion 5 4 1 6 121.65840 0.00000 + 73 Torsion 5 4 1 7 66.59000 0.00000 + 74 Torsion 5 4 6 8 95.79903 -0.00000 + 75 Torsion 6 1 2 7 -121.37906 0.00001 + 76 Torsion 6 2 1 7 121.37906 -0.00001 + 77 Torsion 6 4 1 7 -55.06840 -0.00000 + 78 Torsion 7 1 6 8 -176.23163 0.00000 + 79 Torsion 7 2 6 8 -95.24735 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8615,33 +8615,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 291.5 - Time prior to 1st pass: 291.6 + Time after variat. SCF: 158.0 + Time prior to 1st pass: 158.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343301956 -5.19D+01 1.79D-05 1.33D-07 292.5 - 1.06D-05 1.43D-07 - d= 0,ls=0.0,diis 2 -31.9343302728 -7.72D-08 7.93D-06 4.06D-09 293.4 - 1.99D-06 2.29D-09 - d= 0,ls=0.0,diis 3 -31.9343302684 4.49D-09 6.02D-06 6.13D-09 294.3 - 1.12D-06 3.47D-09 + d= 0,ls=0.0,diis 1 -31.9343312357 -5.19D+01 1.75D-05 1.33D-07 158.6 + 1.04D-05 1.43D-07 + d= 0,ls=0.0,diis 2 -31.9343313129 -7.72D-08 7.40D-06 3.67D-09 159.0 + 1.89D-06 2.09D-09 + d= 0,ls=0.0,diis 3 -31.9343313089 3.94D-09 5.67D-06 5.46D-09 159.5 + 1.06D-06 3.10D-09 - Total DFT energy = -31.934330268354 - One electron energy = -78.894965859264 - Coulomb energy = 35.358122258071 - Exchange-Corr. energy = -8.392638632152 - Nuclear repulsion energy = 19.995151964991 + Total DFT energy = -31.934331308913 + One electron energy = -78.895440989323 + Coulomb energy = 35.358355039021 + Exchange-Corr. energy = -8.392642575485 + Nuclear repulsion energy = 19.995397216874 - Numeric. integr. density = 15.000000197383 + Numeric. integr. density = 15.000000212319 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -8651,8 +8651,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.2D-07 hess= 8.5D-08 energy= -31.934330 mode=accept - new step= 1.00 predicted energy= -31.934330 + step= 1.00 grad=-2.1D-07 hess= 8.1D-08 energy= -31.934331 mode=accept + new step= 1.00 predicted energy= -31.934331 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8674,14 +8674,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10273387 0.96199678 1.41546621 - 2 h 1.0000 -1.36398694 0.15146194 0.48025024 - 3 h 1.0000 -0.82875987 -3.18241472 -0.60817189 - 4 h 1.0000 1.35801279 -0.20182736 0.54001513 - 5 li 3.0000 2.11006908 0.99863885 -0.67315439 - 6 li 3.0000 -0.15390533 -1.26833541 0.09445546 - 7 li 3.0000 -1.72493265 1.49542542 -0.76307481 - 8 h 1.0000 -0.06165797 -3.29092359 -0.62333665 + 1 li 3.0000 0.10271445 0.96188859 1.41556725 + 2 h 1.0000 -1.36396441 0.15142042 0.48025500 + 3 h 1.0000 -0.82882589 -3.18228949 -0.60809764 + 4 h 1.0000 1.35805182 -0.20178915 0.54009942 + 5 li 3.0000 2.10995508 0.99866871 -0.67322357 + 6 li 3.0000 -0.15381329 -1.26833930 0.09444097 + 7 li 3.0000 -1.72482724 1.49529086 -0.76320815 + 8 h 1.0000 -0.06171754 -3.29082873 -0.62338399 Atomic Mass ----------- @@ -8690,13 +8690,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9951519650 + Effective nuclear repulsion energy (a.u.) 19.9953972169 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1993715763 0.0745935694 0.0185839847 + 0.1996135715 0.0737742254 0.0181456842 NWChem DFT Module @@ -8707,7 +8707,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934330268354 + Total DFT energy = -31.934331308913 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8717,20 +8717,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194139 1.817910 2.674843 -0.000083 0.000032 0.000029 - 2 h -2.577562 0.286222 0.907541 -0.000006 0.000007 0.000060 - 3 h -1.566129 -6.013892 -1.149278 0.000130 -0.000030 -0.000004 - 4 h 2.566272 -0.381398 1.020481 0.000030 0.000013 -0.000029 - 5 li 3.987452 1.887154 -1.272077 0.000021 -0.000013 0.000002 - 6 li -0.290839 -2.396806 0.178495 0.000045 -0.000001 -0.000051 - 7 li -3.259650 2.825944 -1.442002 0.000026 -0.000014 -0.000005 - 8 h -0.116517 -6.218944 -1.177935 -0.000164 0.000006 -0.000002 + 1 li 0.194102 1.817706 2.675034 -0.000082 0.000031 0.000029 + 2 h -2.577519 0.286143 0.907550 -0.000006 0.000008 0.000059 + 3 h -1.566254 -6.013655 -1.149138 0.000121 -0.000028 -0.000004 + 4 h 2.566346 -0.381326 1.020640 0.000029 0.000013 -0.000029 + 5 li 3.987237 1.887210 -1.272208 0.000022 -0.000013 0.000002 + 6 li -0.290665 -2.396814 0.178468 0.000046 -0.000001 -0.000051 + 7 li -3.259451 2.825690 -1.442254 0.000025 -0.000014 -0.000005 + 8 h -0.116629 -6.218765 -1.178025 -0.000155 0.000004 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 35 -31.93433027 -1.4D-07 0.00013 0.00002 0.00143 0.00368 296.9 +@ 35 -31.93433131 -1.3D-07 0.00012 0.00002 0.00143 0.00373 160.8 @@ -8742,85 +8742,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91908 -0.00001 - 2 Stretch 1 4 1.92266 0.00002 - 3 Stretch 1 5 2.89708 0.00002 - 4 Stretch 1 6 2.60486 0.00002 - 5 Stretch 1 7 2.89326 -0.00001 - 6 Stretch 2 6 1.90498 0.00001 - 7 Stretch 2 7 1.86611 -0.00000 - 8 Stretch 3 8 0.77489 -0.00013 - 9 Stretch 4 5 1.86507 -0.00000 + 1 Stretch 1 2 1.91907 -0.00001 + 2 Stretch 1 4 1.92262 0.00002 + 3 Stretch 1 5 2.89714 0.00002 + 4 Stretch 1 6 2.60482 0.00002 + 5 Stretch 1 7 2.89335 -0.00001 + 6 Stretch 2 6 1.90500 0.00001 + 7 Stretch 2 7 1.86612 -0.00000 + 8 Stretch 3 8 0.77490 -0.00012 + 9 Stretch 4 5 1.86510 -0.00000 10 Stretch 4 6 1.90312 0.00002 - 11 Stretch 6 8 2.14816 0.00002 - 12 Bend 1 2 6 85.87056 0.00001 - 13 Bend 1 2 7 99.69120 -0.00000 - 14 Bend 1 4 5 99.77771 0.00000 - 15 Bend 1 4 6 85.82193 -0.00001 - 16 Bend 1 5 4 40.84498 0.00000 - 17 Bend 1 6 8 166.26175 0.00001 - 18 Bend 1 6 2 47.29173 -0.00001 - 19 Bend 1 6 4 47.40387 0.00000 - 20 Bend 1 7 2 40.83081 0.00000 - 21 Bend 2 1 4 91.22820 0.00000 - 22 Bend 2 1 5 100.57766 0.00000 - 23 Bend 2 1 6 46.83772 -0.00000 - 24 Bend 2 1 7 39.47800 0.00000 - 25 Bend 2 6 8 142.81492 0.00000 - 26 Bend 2 6 4 92.26726 -0.00000 - 27 Bend 3 8 6 79.57802 0.00001 - 28 Bend 4 1 5 39.37731 -0.00001 - 29 Bend 4 1 6 46.77420 0.00000 - 30 Bend 4 1 7 100.43831 -0.00000 - 31 Bend 4 6 8 124.87276 0.00000 - 32 Bend 5 1 6 73.35041 -0.00000 - 33 Bend 5 1 7 83.82956 -0.00000 - 34 Bend 5 4 6 121.92186 0.00000 - 35 Bend 6 1 7 73.36747 -0.00000 - 36 Bend 6 2 7 121.64802 -0.00001 - 37 Torsion 1 2 6 8 166.05350 0.00000 - 38 Torsion 1 2 6 4 -16.59483 0.00000 - 39 Torsion 1 4 6 8 -165.38659 -0.00001 - 40 Torsion 1 4 6 2 16.56408 -0.00000 - 41 Torsion 1 5 4 6 91.16055 -0.00000 - 42 Torsion 1 6 8 3 127.88572 -0.00001 - 43 Torsion 1 6 2 7 98.84490 0.00000 - 44 Torsion 1 6 4 5 -98.92315 0.00000 - 45 Torsion 1 7 2 6 -91.11417 -0.00001 - 46 Torsion 2 1 4 5 105.26540 0.00000 - 47 Torsion 2 1 4 6 -16.42959 0.00000 - 48 Torsion 2 1 5 4 -78.86295 0.00000 - 49 Torsion 2 1 6 8 -142.16621 0.00001 - 50 Torsion 2 1 6 4 157.19058 0.00000 - 51 Torsion 2 6 8 3 -3.89193 -0.00000 - 52 Torsion 2 6 1 4 -157.19058 -0.00000 - 53 Torsion 2 6 1 5 -122.89750 -0.00001 - 54 Torsion 2 6 1 7 -34.48777 -0.00001 - 55 Torsion 2 6 4 5 -82.35907 -0.00000 - 56 Torsion 2 7 1 4 79.08355 0.00001 - 57 Torsion 2 7 1 5 114.93973 0.00000 - 58 Torsion 2 7 1 6 40.51326 0.00000 - 59 Torsion 3 8 6 4 179.33411 0.00000 - 60 Torsion 4 1 2 6 16.41201 -0.00000 - 61 Torsion 4 1 2 7 -105.01096 0.00001 - 62 Torsion 4 1 6 8 60.64321 0.00001 - 63 Torsion 4 5 1 6 -40.32452 -0.00000 - 64 Torsion 4 5 1 7 -114.76930 0.00000 - 65 Torsion 4 6 1 5 34.29308 -0.00001 - 66 Torsion 4 6 1 7 122.70281 -0.00000 - 67 Torsion 4 6 2 7 82.25006 0.00000 - 68 Torsion 5 1 2 6 54.91973 -0.00001 - 69 Torsion 5 1 2 7 -66.50324 -0.00000 - 70 Torsion 5 1 4 6 -121.69499 -0.00000 - 71 Torsion 5 1 6 8 94.93629 -0.00000 - 72 Torsion 5 4 1 6 121.69499 0.00000 - 73 Torsion 5 4 1 7 66.62573 -0.00000 - 74 Torsion 5 4 6 8 95.69026 -0.00001 - 75 Torsion 6 1 2 7 -121.42297 0.00001 - 76 Torsion 6 2 1 7 121.42297 -0.00001 - 77 Torsion 6 4 1 7 -55.06925 -0.00000 - 78 Torsion 7 1 6 8 -176.65398 0.00000 - 79 Torsion 7 2 6 8 -95.10160 0.00000 + 11 Stretch 6 8 2.14807 0.00002 + 12 Bend 1 2 6 85.86867 0.00001 + 13 Bend 1 2 7 99.69571 -0.00000 + 14 Bend 1 4 5 99.78087 0.00000 + 15 Bend 1 4 6 85.82130 -0.00001 + 16 Bend 1 5 4 40.84239 0.00000 + 17 Bend 1 6 8 166.26413 0.00001 + 18 Bend 1 6 2 47.29214 -0.00001 + 19 Bend 1 6 4 47.40343 0.00000 + 20 Bend 1 7 2 40.82821 0.00000 + 21 Bend 2 1 4 91.23025 0.00000 + 22 Bend 2 1 5 100.57255 0.00000 + 23 Bend 2 1 6 46.83919 -0.00000 + 24 Bend 2 1 7 39.47608 0.00000 + 25 Bend 2 6 8 142.80874 0.00000 + 26 Bend 2 6 4 92.26683 -0.00000 + 27 Bend 3 8 6 79.57696 0.00001 + 28 Bend 4 1 5 39.37674 -0.00001 + 29 Bend 4 1 6 46.77527 0.00000 + 30 Bend 4 1 7 100.43401 -0.00000 + 31 Bend 4 6 8 124.87942 0.00000 + 32 Bend 5 1 6 73.34724 -0.00000 + 33 Bend 5 1 7 83.82056 0.00000 + 34 Bend 5 4 6 121.91320 0.00000 + 35 Bend 6 1 7 73.36425 -0.00000 + 36 Bend 6 2 7 121.64114 -0.00001 + 37 Torsion 1 2 6 8 166.05038 0.00000 + 38 Torsion 1 2 6 4 -16.59608 0.00000 + 39 Torsion 1 4 6 8 -165.38417 -0.00001 + 40 Torsion 1 4 6 2 16.56556 -0.00000 + 41 Torsion 1 5 4 6 91.16017 -0.00000 + 42 Torsion 1 6 8 3 127.85288 -0.00001 + 43 Torsion 1 6 2 7 98.84889 0.00000 + 44 Torsion 1 6 4 5 -98.92627 0.00000 + 45 Torsion 1 7 2 6 -91.11346 -0.00001 + 46 Torsion 2 1 4 5 105.25480 0.00000 + 47 Torsion 2 1 4 6 -16.43137 0.00000 + 48 Torsion 2 1 5 4 -78.87257 0.00000 + 49 Torsion 2 1 6 8 -142.14256 0.00001 + 50 Torsion 2 1 6 4 157.18864 0.00000 + 51 Torsion 2 6 8 3 -3.89936 -0.00000 + 52 Torsion 2 6 1 4 -157.18864 -0.00000 + 53 Torsion 2 6 1 5 -122.89168 -0.00001 + 54 Torsion 2 6 1 7 -34.48984 -0.00001 + 55 Torsion 2 6 4 5 -82.36072 -0.00000 + 56 Torsion 2 7 1 4 79.09153 0.00001 + 57 Torsion 2 7 1 5 114.94478 0.00000 + 58 Torsion 2 7 1 6 40.51901 0.00000 + 59 Torsion 3 8 6 4 179.32466 0.00000 + 60 Torsion 4 1 2 6 16.41368 -0.00000 + 61 Torsion 4 1 2 7 -105.00210 0.00001 + 62 Torsion 4 1 6 8 60.66880 0.00001 + 63 Torsion 4 5 1 6 -40.33081 -0.00000 + 64 Torsion 4 5 1 7 -114.77484 0.00000 + 65 Torsion 4 6 1 5 34.29696 -0.00001 + 66 Torsion 4 6 1 7 122.69880 -0.00000 + 67 Torsion 4 6 2 7 82.25281 0.00000 + 68 Torsion 5 1 2 6 54.92238 -0.00001 + 69 Torsion 5 1 2 7 -66.49340 -0.00000 + 70 Torsion 5 1 4 6 -121.68616 -0.00000 + 71 Torsion 5 1 6 8 94.96576 -0.00000 + 72 Torsion 5 4 1 6 121.68616 0.00000 + 73 Torsion 5 4 1 7 66.61573 -0.00000 + 74 Torsion 5 4 6 8 95.68956 -0.00001 + 75 Torsion 6 1 2 7 -121.41578 0.00001 + 76 Torsion 6 2 1 7 121.41578 -0.00001 + 77 Torsion 6 4 1 7 -55.07043 -0.00000 + 78 Torsion 7 1 6 8 -176.63240 0.00000 + 79 Torsion 7 2 6 8 -95.10073 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8837,37 +8837,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 297.0 - Time prior to 1st pass: 297.0 + Time after variat. SCF: 160.9 + Time prior to 1st pass: 160.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343303637 -5.19D+01 3.73D-05 1.72D-07 298.0 - 2.00D-05 2.08D-07 - d= 0,ls=0.0,diis 2 -31.9343304994 -1.36D-07 1.97D-05 2.38D-08 298.8 - 4.43D-06 1.27D-08 - d= 0,ls=0.0,diis 3 -31.9343304853 1.40D-08 1.35D-05 2.88D-08 299.7 - 2.36D-06 1.62D-08 - d= 0,ls=0.0,diis 4 -31.9343305335 -4.81D-08 1.58D-06 4.51D-10 300.6 - 3.77D-07 2.84D-10 - d= 0,ls=0.0,diis 5 -31.9343305342 -7.53D-10 4.47D-07 2.85D-11 301.5 - 1.18D-07 1.76D-11 + d= 0,ls=0.0,diis 1 -31.9343313990 -5.19D+01 3.59D-05 1.71D-07 161.5 + 1.95D-05 2.06D-07 + d= 0,ls=0.0,diis 2 -31.9343315316 -1.33D-07 1.90D-05 2.19D-08 161.9 + 4.28D-06 1.18D-08 + d= 0,ls=0.0,diis 3 -31.9343315176 1.40D-08 1.30D-05 2.72D-08 162.4 + 2.29D-06 1.52D-08 + d= 0,ls=0.0,diis 4 -31.9343315630 -4.54D-08 1.55D-06 4.29D-10 162.9 + 3.67D-07 2.69D-10 + d= 0,ls=0.0,diis 5 -31.9343315637 -7.15D-10 4.34D-07 2.68D-11 163.4 + 1.15D-07 1.65D-11 - Total DFT energy = -31.934330534203 - One electron energy = -78.891753339293 - Coulomb energy = 35.356577356085 - Exchange-Corr. energy = -8.392652504045 - Nuclear repulsion energy = 19.993497953050 + Total DFT energy = -31.934331563680 + One electron energy = -78.892248349703 + Coulomb energy = 35.356817768487 + Exchange-Corr. energy = -8.392654880819 + Nuclear repulsion energy = 19.993753898354 - Numeric. integr. density = 15.000000148697 + Numeric. integr. density = 15.000000166698 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -8877,8 +8877,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.1D-07 hess= 1.5D-07 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 + step= 1.00 grad=-4.0D-07 hess= 1.4D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -8900,14 +8900,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10299253 0.96292766 1.41463636 - 2 h 1.0000 -1.36436133 0.15259938 0.48015157 - 3 h 1.0000 -0.82726211 -3.18443939 -0.60754878 - 4 h 1.0000 1.35667536 -0.20276178 0.53994576 - 5 li 3.0000 2.11043703 0.99711251 -0.67330314 - 6 li 3.0000 -0.15549082 -1.26845962 0.09545715 - 7 li 3.0000 -1.72541335 1.49763902 -0.76216795 - 8 h 1.0000 -0.06000434 -3.29059587 -0.62472169 + 1 li 3.0000 0.10294841 0.96280593 1.41476381 + 2 h 1.0000 -1.36433014 0.15256020 0.48016930 + 3 h 1.0000 -0.82736357 -3.18432717 -0.60739244 + 4 h 1.0000 1.35674168 -0.20269497 0.54004327 + 5 li 3.0000 2.11031140 0.99716678 -0.67336514 + 6 li 3.0000 -0.15535667 -1.26845828 0.09541238 + 7 li 3.0000 -1.72528124 1.49746215 -0.76233472 + 8 h 1.0000 -0.06009690 -3.29049270 -0.62484717 Atomic Mass ----------- @@ -8916,13 +8916,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9934979530 + Effective nuclear repulsion energy (a.u.) 19.9937538984 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1939307521 0.0802397812 0.0220987464 + 0.1942955250 0.0793213605 0.0215465645 NWChem DFT Module @@ -8933,7 +8933,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934330534203 + Total DFT energy = -31.934331563680 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -8943,20 +8943,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194628 1.819669 2.673275 -0.000078 0.000036 0.000024 - 2 h -2.578269 0.288371 0.907355 0.000008 -0.000001 0.000061 - 3 h -1.563299 -6.017718 -1.148101 0.000210 -0.000052 -0.000009 - 4 h 2.563745 -0.383164 1.020350 -0.000007 -0.000001 -0.000017 - 5 li 3.988148 1.884269 -1.272358 0.000027 -0.000003 -0.000009 - 6 li -0.293835 -2.397041 0.180388 0.000060 0.000005 -0.000043 - 7 li -3.260558 2.830127 -1.440289 0.000023 0.000001 -0.000005 - 8 h -0.113392 -6.218325 -1.180553 -0.000244 0.000014 -0.000003 + 1 li 0.194544 1.819439 2.673516 -0.000078 0.000035 0.000024 + 2 h -2.578210 0.288297 0.907388 0.000007 0.000001 0.000061 + 3 h -1.563490 -6.017506 -1.147805 0.000200 -0.000050 -0.000009 + 4 h 2.563870 -0.383038 1.020534 -0.000006 0.000000 -0.000017 + 5 li 3.987910 1.884372 -1.272476 0.000028 -0.000004 -0.000009 + 6 li -0.293582 -2.397039 0.180303 0.000061 0.000004 -0.000043 + 7 li -3.260309 2.829793 -1.440604 0.000022 0.000001 -0.000004 + 8 h -0.113567 -6.218130 -1.180790 -0.000233 0.000013 -0.000003 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 36 -31.93433053 -2.7D-07 0.00022 0.00003 0.00208 0.00418 304.1 +@ 36 -31.93433156 -2.5D-07 0.00021 0.00002 0.00206 0.00410 164.7 @@ -8968,85 +8968,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91912 -0.00001 - 2 Stretch 1 4 1.92240 0.00002 - 3 Stretch 1 5 2.89663 0.00002 - 4 Stretch 1 6 2.60502 0.00002 - 5 Stretch 1 7 2.89266 -0.00001 - 6 Stretch 2 6 1.90493 0.00001 + 1 Stretch 1 2 1.91908 -0.00001 + 2 Stretch 1 4 1.92238 0.00002 + 3 Stretch 1 5 2.89672 0.00002 + 4 Stretch 1 6 2.60499 0.00002 + 5 Stretch 1 7 2.89276 -0.00001 + 6 Stretch 2 6 1.90498 0.00001 7 Stretch 2 7 1.86624 0.00000 - 8 Stretch 3 8 0.77476 -0.00022 - 9 Stretch 4 5 1.86543 0.00001 - 10 Stretch 4 6 1.90261 0.00001 - 11 Stretch 6 8 2.14868 0.00004 - 12 Bend 1 2 6 85.87729 0.00001 - 13 Bend 1 2 7 99.65692 -0.00001 - 14 Bend 1 4 5 99.75339 0.00000 - 15 Bend 1 4 6 85.84965 0.00000 - 16 Bend 1 5 4 40.84957 0.00000 - 17 Bend 1 6 8 166.27555 0.00001 - 18 Bend 1 6 2 47.28980 -0.00001 - 19 Bend 1 6 4 47.39395 0.00000 - 20 Bend 1 7 2 40.84723 -0.00000 - 21 Bend 2 1 4 91.20554 -0.00000 - 22 Bend 2 1 5 100.59582 0.00000 - 23 Bend 2 1 6 46.83291 0.00000 - 24 Bend 2 1 7 39.49585 0.00001 - 25 Bend 2 6 8 142.93430 0.00001 - 26 Bend 2 6 4 92.25491 -0.00001 - 27 Bend 3 8 6 79.60761 0.00002 - 28 Bend 4 1 5 39.39704 -0.00000 - 29 Bend 4 1 6 46.75641 -0.00000 - 30 Bend 4 1 7 100.48044 -0.00000 - 31 Bend 4 6 8 124.75861 0.00000 - 32 Bend 5 1 6 73.37267 -0.00000 - 33 Bend 5 1 7 83.88275 -0.00000 - 34 Bend 5 4 6 121.97066 0.00000 - 35 Bend 6 1 7 73.41369 0.00000 - 36 Bend 6 2 7 121.73505 -0.00001 - 37 Torsion 1 2 6 8 166.26037 0.00000 - 38 Torsion 1 2 6 4 -16.59535 0.00000 - 39 Torsion 1 4 6 8 -165.52790 -0.00001 - 40 Torsion 1 4 6 2 16.56678 -0.00000 - 41 Torsion 1 5 4 6 91.18737 0.00000 - 42 Torsion 1 6 8 3 128.38746 -0.00001 - 43 Torsion 1 6 2 7 98.81073 -0.00000 - 44 Torsion 1 6 4 5 -98.91283 -0.00000 - 45 Torsion 1 7 2 6 -91.11678 -0.00001 - 46 Torsion 2 1 4 5 105.31691 0.00000 - 47 Torsion 2 1 4 6 -16.43146 0.00000 - 48 Torsion 2 1 5 4 -78.81122 0.00000 - 49 Torsion 2 1 6 8 -142.88735 0.00001 - 50 Torsion 2 1 6 4 157.18581 0.00000 - 51 Torsion 2 6 8 3 -4.25538 -0.00000 - 52 Torsion 2 6 1 4 -157.18581 -0.00000 - 53 Torsion 2 6 1 5 -122.90338 -0.00000 - 54 Torsion 2 6 1 7 -34.45592 -0.00001 - 55 Torsion 2 6 4 5 -82.34605 -0.00001 - 56 Torsion 2 7 1 4 79.00061 0.00000 - 57 Torsion 2 7 1 5 114.88482 -0.00000 - 58 Torsion 2 7 1 6 40.45132 0.00000 - 59 Torsion 3 8 6 4 179.21859 0.00000 - 60 Torsion 4 1 2 6 16.41029 -0.00000 - 61 Torsion 4 1 2 7 -105.10135 0.00000 - 62 Torsion 4 1 6 8 59.92684 0.00000 - 63 Torsion 4 5 1 6 -40.27671 0.00000 - 64 Torsion 4 5 1 7 -114.75420 -0.00000 - 65 Torsion 4 6 1 5 34.28243 -0.00000 - 66 Torsion 4 6 1 7 122.72989 -0.00000 - 67 Torsion 4 6 2 7 82.21537 0.00000 - 68 Torsion 5 1 2 6 54.92861 -0.00001 - 69 Torsion 5 1 2 7 -66.58302 0.00000 - 70 Torsion 5 1 4 6 -121.74837 -0.00000 - 71 Torsion 5 1 6 8 94.20927 0.00000 - 72 Torsion 5 4 1 6 121.74837 0.00000 - 73 Torsion 5 4 1 7 66.67314 -0.00000 - 74 Torsion 5 4 6 8 95.55927 -0.00001 - 75 Torsion 6 1 2 7 -121.51164 0.00001 - 76 Torsion 6 2 1 7 121.51164 -0.00001 - 77 Torsion 6 4 1 7 -55.07523 -0.00000 - 78 Torsion 7 1 6 8 -177.34327 -0.00000 - 79 Torsion 7 2 6 8 -94.92890 0.00000 + 8 Stretch 3 8 0.77477 -0.00021 + 9 Stretch 4 5 1.86545 0.00001 + 10 Stretch 4 6 1.90263 0.00001 + 11 Stretch 6 8 2.14860 0.00004 + 12 Bend 1 2 6 85.87558 0.00001 + 13 Bend 1 2 7 99.66287 -0.00001 + 14 Bend 1 4 5 99.75764 0.00000 + 15 Bend 1 4 6 85.84854 0.00000 + 16 Bend 1 5 4 40.84680 0.00000 + 17 Bend 1 6 8 166.28006 0.00001 + 18 Bend 1 6 2 47.28927 -0.00001 + 19 Bend 1 6 4 47.39379 0.00000 + 20 Bend 1 7 2 40.84364 -0.00000 + 21 Bend 2 1 4 91.20858 -0.00000 + 22 Bend 2 1 5 100.59010 0.00000 + 23 Bend 2 1 6 46.83515 0.00000 + 24 Bend 2 1 7 39.49349 0.00001 + 25 Bend 2 6 8 142.92555 0.00001 + 26 Bend 2 6 4 92.25390 -0.00001 + 27 Bend 3 8 6 79.60609 0.00002 + 28 Bend 4 1 5 39.39556 -0.00000 + 29 Bend 4 1 6 46.75767 -0.00000 + 30 Bend 4 1 7 100.47492 -0.00000 + 31 Bend 4 6 8 124.76847 0.00000 + 32 Bend 5 1 6 73.36816 -0.00000 + 33 Bend 5 1 7 83.87199 -0.00000 + 34 Bend 5 4 6 121.96012 0.00000 + 35 Bend 6 1 7 73.40944 0.00000 + 36 Bend 6 2 7 121.72492 -0.00001 + 37 Torsion 1 2 6 8 166.25621 0.00000 + 38 Torsion 1 2 6 4 -16.59643 0.00000 + 39 Torsion 1 4 6 8 -165.52533 -0.00001 + 40 Torsion 1 4 6 2 16.56775 -0.00000 + 41 Torsion 1 5 4 6 91.18678 0.00000 + 42 Torsion 1 6 8 3 128.33122 -0.00001 + 43 Torsion 1 6 2 7 98.81645 -0.00000 + 44 Torsion 1 6 4 5 -98.91690 -0.00000 + 45 Torsion 1 7 2 6 -91.11661 -0.00001 + 46 Torsion 2 1 4 5 105.30437 0.00000 + 47 Torsion 2 1 4 6 -16.43322 0.00000 + 48 Torsion 2 1 5 4 -78.82285 0.00000 + 49 Torsion 2 1 6 8 -142.85170 0.00001 + 50 Torsion 2 1 6 4 157.18421 0.00000 + 51 Torsion 2 6 8 3 -4.27358 -0.00000 + 52 Torsion 2 6 1 4 -157.18421 -0.00000 + 53 Torsion 2 6 1 5 -122.89755 -0.00000 + 54 Torsion 2 6 1 7 -34.45920 -0.00001 + 55 Torsion 2 6 4 5 -82.34915 -0.00001 + 56 Torsion 2 7 1 4 79.01157 0.00000 + 57 Torsion 2 7 1 5 114.89157 -0.00000 + 58 Torsion 2 7 1 6 40.45964 0.00000 + 59 Torsion 3 8 6 4 179.19705 0.00000 + 60 Torsion 4 1 2 6 16.41177 -0.00000 + 61 Torsion 4 1 2 7 -105.08944 0.00000 + 62 Torsion 4 1 6 8 59.96409 0.00000 + 63 Torsion 4 5 1 6 -40.28451 0.00000 + 64 Torsion 4 5 1 7 -114.76071 -0.00000 + 65 Torsion 4 6 1 5 34.28666 -0.00000 + 66 Torsion 4 6 1 7 122.72501 -0.00000 + 67 Torsion 4 6 2 7 82.22002 0.00000 + 68 Torsion 5 1 2 6 54.93055 -0.00001 + 69 Torsion 5 1 2 7 -66.57066 0.00000 + 70 Torsion 5 1 4 6 -121.73759 -0.00000 + 71 Torsion 5 1 6 8 94.25076 0.00000 + 72 Torsion 5 4 1 6 121.73759 0.00000 + 73 Torsion 5 4 1 7 66.66114 -0.00000 + 74 Torsion 5 4 6 8 95.55777 -0.00001 + 75 Torsion 6 1 2 7 -121.50122 0.00001 + 76 Torsion 6 2 1 7 121.50122 -0.00001 + 77 Torsion 6 4 1 7 -55.07645 -0.00000 + 78 Torsion 7 1 6 8 -177.31090 -0.00000 + 79 Torsion 7 2 6 8 -94.92734 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9063,37 +9063,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 304.2 - Time prior to 1st pass: 304.2 + Time after variat. SCF: 164.8 + Time prior to 1st pass: 164.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343304304 -5.19D+01 7.16D-05 4.64D-07 305.1 - 3.56D-05 6.04D-07 - d= 0,ls=0.0,diis 2 -31.9343308261 -3.96D-07 3.79D-05 8.27D-08 306.0 - 8.40D-06 4.35D-08 - d= 0,ls=0.0,diis 3 -31.9343307820 4.41D-08 2.51D-05 9.88D-08 306.8 - 4.27D-06 5.55D-08 - d= 0,ls=0.0,diis 4 -31.9343309485 -1.66D-07 2.39D-06 1.12D-09 307.7 - 6.56D-07 7.25D-10 - d= 0,ls=0.0,diis 5 -31.9343309503 -1.81D-09 6.75D-07 7.60D-11 308.6 - 2.01D-07 5.14D-11 + d= 0,ls=0.0,diis 1 -31.9343314772 -5.19D+01 6.96D-05 4.34D-07 165.3 + 3.48D-05 5.66D-07 + d= 0,ls=0.0,diis 2 -31.9343318507 -3.74D-07 3.68D-05 7.88D-08 165.8 + 8.17D-06 4.15D-08 + d= 0,ls=0.0,diis 3 -31.9343318104 4.03D-08 2.44D-05 9.31D-08 166.3 + 4.15D-06 5.23D-08 + d= 0,ls=0.0,diis 4 -31.9343319672 -1.57D-07 2.34D-06 1.07D-09 166.8 + 6.42D-07 6.90D-10 + d= 0,ls=0.0,diis 5 -31.9343319690 -1.73D-09 6.58D-07 7.24D-11 167.2 + 1.97D-07 4.91D-11 - Total DFT energy = -31.934330950290 - One electron energy = -78.888902571379 - Coulomb energy = 35.355279532388 - Exchange-Corr. energy = -8.392671141095 - Nuclear repulsion energy = 19.991963229796 + Total DFT energy = -31.934331968963 + One electron energy = -78.889386622550 + Coulomb energy = 35.355513786612 + Exchange-Corr. energy = -8.392673701446 + Nuclear repulsion energy = 19.992214568421 - Numeric. integr. density = 15.000000189479 + Numeric. integr. density = 15.000000202476 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -9103,8 +9103,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-6.7D-07 hess= 2.6D-07 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 + step= 1.00 grad=-6.5D-07 hess= 2.5D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9126,14 +9126,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10381914 0.96450308 1.41311866 - 2 h 1.0000 -1.36516116 0.15402635 0.48023588 - 3 h 1.0000 -0.82450652 -3.18537945 -0.61016056 - 4 h 1.0000 1.35467836 -0.20441672 0.53970290 - 5 li 3.0000 2.11078026 0.99393220 -0.67405067 - 6 li 3.0000 -0.15826793 -1.26884606 0.09778345 - 7 li 3.0000 -1.72665516 1.50070643 -0.76049842 - 8 h 1.0000 -0.05711400 -3.29050391 -0.62368193 + 1 li 3.0000 0.10373638 0.96434937 1.41328777 + 2 h 1.0000 -1.36511833 0.15400808 0.48025667 + 3 h 1.0000 -0.82464303 -3.18536372 -0.60982670 + 4 h 1.0000 1.35476026 -0.20432392 0.53979962 + 5 li 3.0000 2.11063253 0.99404425 -0.67409093 + 6 li 3.0000 -0.15809939 -1.26882875 0.09765690 + 7 li 3.0000 -1.72646031 1.50053374 -0.76069391 + 8 h 1.0000 -0.05723515 -3.29039713 -0.62394013 Atomic Mass ----------- @@ -9142,13 +9142,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9919632298 + Effective nuclear repulsion energy (a.u.) 19.9922145684 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1831627613 0.0843067872 0.0286393787 + 0.1836651148 0.0835620744 0.0279092695 NWChem DFT Module @@ -9159,7 +9159,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934330950290 + Total DFT energy = -31.934331968963 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -9169,20 +9169,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.196190 1.822647 2.670407 -0.000061 0.000038 0.000017 - 2 h -2.579781 0.291068 0.907514 0.000021 -0.000027 0.000053 - 3 h -1.558091 -6.019494 -1.153036 0.000264 -0.000063 -0.000011 - 4 h 2.559971 -0.386292 1.019891 -0.000056 -0.000014 -0.000005 - 5 li 3.988796 1.878260 -1.273771 0.000032 0.000004 -0.000021 - 6 li -0.299083 -2.397771 0.184784 0.000075 0.000017 -0.000023 - 7 li -3.262905 2.835924 -1.437134 0.000018 0.000025 -0.000005 - 8 h -0.107930 -6.218151 -1.178588 -0.000293 0.000020 -0.000005 + 1 li 0.196033 1.822356 2.670727 -0.000063 0.000037 0.000017 + 2 h -2.579700 0.291033 0.907554 0.000020 -0.000024 0.000053 + 3 h -1.558349 -6.019465 -1.152405 0.000255 -0.000062 -0.000011 + 4 h 2.560126 -0.386116 1.020073 -0.000054 -0.000013 -0.000005 + 5 li 3.988517 1.878471 -1.273847 0.000032 0.000003 -0.000021 + 6 li -0.298765 -2.397739 0.184545 0.000076 0.000016 -0.000024 + 7 li -3.262537 2.835598 -1.437503 0.000017 0.000024 -0.000005 + 8 h -0.108159 -6.217949 -1.179076 -0.000285 0.000019 -0.000005 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 37 -31.93433095 -4.2D-07 0.00027 0.00003 0.00340 0.00603 311.2 +@ 37 -31.93433197 -4.1D-07 0.00026 0.00003 0.00334 0.00592 168.6 @@ -9194,85 +9194,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.91965 -0.00001 - 2 Stretch 1 4 1.92195 0.00001 - 3 Stretch 1 5 2.89569 0.00002 - 4 Stretch 1 6 2.60512 0.00001 - 5 Stretch 1 7 2.89184 -0.00001 - 6 Stretch 2 6 1.90458 0.00001 - 7 Stretch 2 7 1.86645 0.00001 - 8 Stretch 3 8 0.77468 -0.00027 - 9 Stretch 4 5 1.86572 0.00002 - 10 Stretch 4 6 1.90192 -0.00001 - 11 Stretch 6 8 2.14892 0.00004 - 12 Bend 1 2 6 85.87626 0.00001 - 13 Bend 1 2 7 99.59211 -0.00001 - 14 Bend 1 4 5 99.71527 -0.00000 - 15 Bend 1 4 6 85.88555 0.00001 - 16 Bend 1 5 4 40.85956 -0.00000 - 17 Bend 1 6 8 166.24023 0.00001 - 18 Bend 1 6 2 47.30446 -0.00001 - 19 Bend 1 6 4 47.37961 0.00000 - 20 Bend 1 7 2 40.88429 -0.00000 - 21 Bend 2 1 4 91.16963 -0.00001 - 22 Bend 2 1 5 100.62540 -0.00000 - 23 Bend 2 1 6 46.81927 0.00000 - 24 Bend 2 1 7 39.52361 0.00001 - 25 Bend 2 6 8 143.13805 0.00001 - 26 Bend 2 6 4 92.25302 -0.00001 - 27 Bend 3 8 6 79.62127 0.00002 - 28 Bend 4 1 5 39.42517 0.00000 - 29 Bend 4 1 6 46.73484 -0.00001 - 30 Bend 4 1 7 100.55362 -0.00000 - 31 Bend 4 6 8 124.54691 0.00000 - 32 Bend 5 1 6 73.41206 -0.00000 - 33 Bend 5 1 7 83.97601 -0.00001 - 34 Bend 5 4 6 122.05178 0.00000 - 35 Bend 6 1 7 73.48737 0.00001 - 36 Bend 6 2 7 121.88897 -0.00000 - 37 Torsion 1 2 6 8 166.52584 0.00000 - 38 Torsion 1 2 6 4 -16.59880 0.00000 - 39 Torsion 1 4 6 8 -165.69703 -0.00001 - 40 Torsion 1 4 6 2 16.57817 -0.00000 - 41 Torsion 1 5 4 6 91.22124 0.00001 - 42 Torsion 1 6 8 3 129.71540 -0.00001 - 43 Torsion 1 6 2 7 98.73732 -0.00000 - 44 Torsion 1 6 4 5 -98.89219 -0.00000 - 45 Torsion 1 7 2 6 -91.10309 -0.00001 - 46 Torsion 2 1 4 5 105.40073 0.00000 - 47 Torsion 2 1 4 6 -16.43479 0.00000 - 48 Torsion 2 1 5 4 -78.72692 0.00001 - 49 Torsion 2 1 6 8 -144.00813 0.00001 - 50 Torsion 2 1 6 4 157.17536 0.00000 - 51 Torsion 2 6 8 3 -4.23032 -0.00000 - 52 Torsion 2 6 1 4 -157.17536 -0.00000 - 53 Torsion 2 6 1 5 -122.91442 -0.00000 - 54 Torsion 2 6 1 7 -34.39877 -0.00001 - 55 Torsion 2 6 4 5 -82.31402 -0.00001 - 56 Torsion 2 7 1 4 78.86087 -0.00000 - 57 Torsion 2 7 1 5 114.78742 -0.00000 - 58 Torsion 2 7 1 6 40.34084 0.00000 - 59 Torsion 3 8 6 4 179.56122 0.00000 - 60 Torsion 4 1 2 6 16.41140 -0.00000 - 61 Torsion 4 1 2 7 -105.25495 -0.00000 - 62 Torsion 4 1 6 8 58.81650 0.00000 - 63 Torsion 4 5 1 6 -40.20388 0.00001 - 64 Torsion 4 5 1 7 -114.73108 -0.00000 - 65 Torsion 4 6 1 5 34.26094 0.00000 - 66 Torsion 4 6 1 7 122.77660 -0.00001 - 67 Torsion 4 6 2 7 82.13853 -0.00000 - 68 Torsion 5 1 2 6 54.94307 -0.00000 - 69 Torsion 5 1 2 7 -66.72328 -0.00000 - 70 Torsion 5 1 4 6 -121.83552 -0.00000 - 71 Torsion 5 1 6 8 93.07744 0.00000 - 72 Torsion 5 4 1 6 121.83552 0.00000 - 73 Torsion 5 4 1 7 66.75251 -0.00000 - 74 Torsion 5 4 6 8 95.41078 -0.00001 - 75 Torsion 6 1 2 7 -121.66635 0.00000 - 76 Torsion 6 2 1 7 121.66635 -0.00000 - 77 Torsion 6 4 1 7 -55.08301 -0.00001 - 78 Torsion 7 1 6 8 -178.40690 -0.00000 - 79 Torsion 7 2 6 8 -94.73684 -0.00000 + 1 Stretch 1 2 1.91957 -0.00001 + 2 Stretch 1 4 1.92194 0.00001 + 3 Stretch 1 5 2.89580 0.00002 + 4 Stretch 1 6 2.60510 0.00001 + 5 Stretch 1 7 2.89194 -0.00001 + 6 Stretch 2 6 1.90466 0.00001 + 7 Stretch 2 7 1.86646 0.00001 + 8 Stretch 3 8 0.77469 -0.00026 + 9 Stretch 4 5 1.86573 0.00002 + 10 Stretch 4 6 1.90195 -0.00001 + 11 Stretch 6 8 2.14886 0.00004 + 12 Bend 1 2 6 85.87532 0.00001 + 13 Bend 1 2 7 99.59939 -0.00001 + 14 Bend 1 4 5 99.72042 -0.00000 + 15 Bend 1 4 6 85.88420 0.00001 + 16 Bend 1 5 4 40.85668 -0.00000 + 17 Bend 1 6 8 166.24561 0.00001 + 18 Bend 1 6 2 47.30230 -0.00001 + 19 Bend 1 6 4 47.37973 0.00000 + 20 Bend 1 7 2 40.87950 -0.00000 + 21 Bend 2 1 4 91.17350 -0.00001 + 22 Bend 2 1 5 100.61873 -0.00000 + 23 Bend 2 1 6 46.82238 0.00000 + 24 Bend 2 1 7 39.52111 0.00001 + 25 Bend 2 6 8 143.12779 0.00001 + 26 Bend 2 6 4 92.25077 -0.00001 + 27 Bend 3 8 6 79.62067 0.00002 + 28 Bend 4 1 5 39.42289 0.00000 + 29 Bend 4 1 6 46.73607 -0.00001 + 30 Bend 4 1 7 100.54623 -0.00000 + 31 Bend 4 6 8 124.55969 0.00000 + 32 Bend 5 1 6 73.40601 -0.00000 + 33 Bend 5 1 7 83.96245 -0.00000 + 34 Bend 5 4 6 122.03908 0.00000 + 35 Bend 6 1 7 73.48204 0.00001 + 36 Bend 6 2 7 121.87462 -0.00000 + 37 Torsion 1 2 6 8 166.51776 0.00000 + 38 Torsion 1 2 6 4 -16.59979 0.00000 + 39 Torsion 1 4 6 8 -165.69240 -0.00001 + 40 Torsion 1 4 6 2 16.57854 -0.00001 + 41 Torsion 1 5 4 6 91.22053 0.00001 + 42 Torsion 1 6 8 3 129.61990 -0.00001 + 43 Torsion 1 6 2 7 98.74499 -0.00000 + 44 Torsion 1 6 4 5 -98.89711 -0.00000 + 45 Torsion 1 7 2 6 -91.10392 -0.00001 + 46 Torsion 2 1 4 5 105.38587 0.00000 + 47 Torsion 2 1 4 6 -16.43666 0.00000 + 48 Torsion 2 1 5 4 -78.74078 0.00001 + 49 Torsion 2 1 6 8 -143.95770 0.00001 + 50 Torsion 2 1 6 4 157.17396 0.00000 + 51 Torsion 2 6 8 3 -4.27007 -0.00000 + 52 Torsion 2 6 1 4 -157.17396 -0.00000 + 53 Torsion 2 6 1 5 -122.90819 -0.00000 + 54 Torsion 2 6 1 7 -34.40393 -0.00001 + 55 Torsion 2 6 4 5 -82.31857 -0.00001 + 56 Torsion 2 7 1 4 78.87550 -0.00000 + 57 Torsion 2 7 1 5 114.79647 -0.00000 + 58 Torsion 2 7 1 6 40.35229 0.00000 + 59 Torsion 3 8 6 4 179.51346 0.00000 + 60 Torsion 4 1 2 6 16.41275 -0.00000 + 61 Torsion 4 1 2 7 -105.23905 -0.00000 + 62 Torsion 4 1 6 8 58.86834 0.00000 + 63 Torsion 4 5 1 6 -40.21320 0.00001 + 64 Torsion 4 5 1 7 -114.73880 -0.00000 + 65 Torsion 4 6 1 5 34.26577 0.00000 + 66 Torsion 4 6 1 7 122.77003 -0.00000 + 67 Torsion 4 6 2 7 82.14520 -0.00000 + 68 Torsion 5 1 2 6 54.94447 -0.00000 + 69 Torsion 5 1 2 7 -66.70733 -0.00000 + 70 Torsion 5 1 4 6 -121.82252 -0.00000 + 71 Torsion 5 1 6 8 93.13411 0.00000 + 72 Torsion 5 4 1 6 121.82252 0.00000 + 73 Torsion 5 4 1 7 66.73770 -0.00000 + 74 Torsion 5 4 6 8 95.41049 -0.00001 + 75 Torsion 6 1 2 7 -121.65180 0.00000 + 76 Torsion 6 2 1 7 121.65180 -0.00000 + 77 Torsion 6 4 1 7 -55.08483 -0.00001 + 78 Torsion 7 1 6 8 -178.36163 -0.00000 + 79 Torsion 7 2 6 8 -94.73725 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9289,37 +9289,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 311.3 - Time prior to 1st pass: 311.3 + Time after variat. SCF: 168.7 + Time prior to 1st pass: 168.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343303042 -5.19D+01 9.46D-05 1.32D-06 312.3 - 4.54D-05 1.53D-06 - d= 0,ls=0.0,diis 2 -31.9343312049 -9.01D-07 4.90D-05 1.19D-07 313.2 - 1.11D-05 6.34D-08 - d= 0,ls=0.0,diis 3 -31.9343310749 1.30D-07 3.37D-05 1.82D-07 314.1 - 5.82D-06 1.02D-07 - d= 0,ls=0.0,diis 4 -31.9343313793 -3.04D-07 2.97D-06 1.78D-09 315.0 - 8.81D-07 1.19D-09 - d= 0,ls=0.0,diis 5 -31.9343313821 -2.85D-09 7.85D-07 1.12D-10 315.9 - 2.42D-07 8.09D-11 + d= 0,ls=0.0,diis 1 -31.9343313145 -5.19D+01 9.54D-05 1.33D-06 169.2 + 4.60D-05 1.54D-06 + d= 0,ls=0.0,diis 2 -31.9343322228 -9.08D-07 4.96D-05 1.22D-07 169.7 + 1.13D-05 6.48D-08 + d= 0,ls=0.0,diis 3 -31.9343320909 1.32D-07 3.40D-05 1.85D-07 170.2 + 5.88D-06 1.04D-07 + d= 0,ls=0.0,diis 4 -31.9343324015 -3.11D-07 2.99D-06 1.80D-09 170.7 + 8.91D-07 1.20D-09 + d= 0,ls=0.0,diis 5 -31.9343324043 -2.88D-09 7.87D-07 1.14D-10 171.2 + 2.44D-07 8.26D-11 - Total DFT energy = -31.934331382138 - One electron energy = -78.887240807891 - Coulomb energy = 35.354532444443 - Exchange-Corr. energy = -8.392652117662 - Nuclear repulsion energy = 19.991029098972 + Total DFT energy = -31.934332404340 + One electron energy = -78.887705607235 + Coulomb energy = 35.354760827677 + Exchange-Corr. energy = -8.392658463761 + Nuclear repulsion energy = 19.991270838980 - Numeric. integr. density = 15.000000306795 + Numeric. integr. density = 15.000000309904 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -9329,8 +9329,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-7.4D-07 hess= 3.1D-07 energy= -31.934331 mode=accept - new step= 1.00 predicted energy= -31.934331 + step= 1.00 grad=-7.5D-07 hess= 3.1D-07 energy= -31.934332 mode=accept + new step= 1.00 predicted energy= -31.934332 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9352,14 +9352,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10506648 0.96608411 1.41124308 - 2 h 1.0000 -1.36645526 0.15546540 0.48042862 - 3 h 1.0000 -0.82090621 -3.18455153 -0.61611507 - 4 h 1.0000 1.35258180 -0.20655806 0.53901255 - 5 li 3.0000 2.11103292 0.98971225 -0.67518786 - 6 li 3.0000 -0.16180678 -1.26940455 0.10046918 - 7 li 3.0000 -1.72849703 1.50415640 -0.75816450 - 8 h 1.0000 -0.05344296 -3.29088211 -0.61923670 + 1 li 3.0000 0.10498691 0.96592612 1.41141828 + 2 h 1.0000 -1.36642751 0.15550341 0.48044944 + 3 h 1.0000 -0.82097144 -3.18464679 -0.61577287 + 4 h 1.0000 1.35260119 -0.20650650 0.53907537 + 5 li 3.0000 2.11084987 0.98979773 -0.67524160 + 6 li 3.0000 -0.16172322 -1.26937257 0.10031074 + 7 li 3.0000 -1.72825711 1.50411861 -0.75831882 + 8 h 1.0000 -0.05348572 -3.29079810 -0.61947125 Atomic Mass ----------- @@ -9368,13 +9368,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9910290990 + Effective nuclear repulsion energy (a.u.) 19.9912708390 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1684958278 0.0852613400 0.0362242701 + 0.1687258685 0.0849652895 0.0355013285 NWChem DFT Module @@ -9385,7 +9385,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934331382138 + Total DFT energy = -31.934332404340 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -9395,20 +9395,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.198547 1.825634 2.666863 -0.000034 0.000039 0.000013 - 2 h -2.582226 0.293787 0.907878 0.000017 -0.000058 0.000033 - 3 h -1.551288 -6.017930 -1.164289 0.000187 -0.000043 -0.000007 - 4 h 2.556009 -0.390338 1.018586 -0.000088 -0.000016 -0.000003 - 5 li 3.989274 1.870285 -1.275920 0.000029 0.000001 -0.000022 - 6 li -0.305770 -2.398827 0.189859 0.000085 0.000018 -0.000002 - 7 li -3.266386 2.842443 -1.432723 0.000012 0.000049 -0.000003 - 8 h -0.100993 -6.218865 -1.170188 -0.000208 0.000011 -0.000008 + 1 li 0.198397 1.825336 2.667194 -0.000036 0.000039 0.000012 + 2 h -2.582174 0.293859 0.907918 0.000017 -0.000056 0.000034 + 3 h -1.551411 -6.018110 -1.163642 0.000187 -0.000044 -0.000007 + 4 h 2.556046 -0.390241 1.018705 -0.000087 -0.000016 -0.000003 + 5 li 3.988928 1.870446 -1.276022 0.000029 -0.000000 -0.000022 + 6 li -0.305613 -2.398766 0.189560 0.000086 0.000018 -0.000003 + 7 li -3.265932 2.842372 -1.433015 0.000011 0.000048 -0.000003 + 8 h -0.101073 -6.218707 -1.170631 -0.000208 0.000011 -0.000008 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 38 -31.93433138 -4.3D-07 0.00019 0.00002 0.00496 0.01127 318.6 +@ 38 -31.93433240 -4.4D-07 0.00019 0.00002 0.00501 0.01125 172.5 @@ -9420,85 +9420,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92065 -0.00001 - 2 Stretch 1 4 1.92150 0.00000 - 3 Stretch 1 5 2.89442 0.00001 - 4 Stretch 1 6 2.60514 0.00000 - 5 Stretch 1 7 2.89099 -0.00000 - 6 Stretch 2 6 1.90415 0.00000 - 7 Stretch 2 7 1.86659 0.00002 + 1 Stretch 1 2 1.92056 -0.00001 + 2 Stretch 1 4 1.92149 0.00000 + 3 Stretch 1 5 2.89451 0.00001 + 4 Stretch 1 6 2.60513 0.00000 + 5 Stretch 1 7 2.89105 -0.00000 + 6 Stretch 2 6 1.90423 0.00001 + 7 Stretch 2 7 1.86661 0.00002 8 Stretch 3 8 0.77480 -0.00019 - 9 Stretch 4 5 1.86563 0.00002 - 10 Stretch 4 6 1.90140 -0.00002 - 11 Stretch 6 8 2.14851 0.00003 - 12 Bend 1 2 6 85.86093 0.00000 - 13 Bend 1 2 7 99.51090 -0.00001 - 14 Bend 1 4 5 99.67472 -0.00000 - 15 Bend 1 4 6 85.91330 0.00001 - 16 Bend 1 5 4 40.87592 -0.00000 - 17 Bend 1 6 8 166.10761 0.00000 - 18 Bend 1 6 2 47.33517 -0.00001 - 19 Bend 1 6 4 47.36686 0.00000 - 20 Bend 1 7 2 40.93676 -0.00000 - 21 Bend 2 1 4 91.13799 -0.00001 - 22 Bend 2 1 5 100.66587 -0.00000 - 23 Bend 2 1 6 46.80390 0.00000 - 24 Bend 2 1 7 39.55235 0.00001 - 25 Bend 2 6 8 143.39864 0.00000 - 26 Bend 2 6 4 92.26768 -0.00001 - 27 Bend 3 8 6 79.60515 0.00001 - 28 Bend 4 1 5 39.44936 0.00001 - 29 Bend 4 1 6 46.71984 -0.00001 - 30 Bend 4 1 7 100.64496 -0.00000 - 31 Bend 4 6 8 124.26488 0.00000 - 32 Bend 5 1 6 73.45958 -0.00001 - 33 Bend 5 1 7 84.09431 -0.00001 - 34 Bend 5 4 6 122.14803 0.00000 - 35 Bend 6 1 7 73.57111 0.00001 - 36 Bend 6 2 7 122.07131 0.00000 - 37 Torsion 1 2 6 8 166.70267 0.00000 - 38 Torsion 1 2 6 4 -16.60405 0.00000 - 39 Torsion 1 4 6 8 -165.78967 -0.00000 - 40 Torsion 1 4 6 2 16.59535 -0.00000 + 9 Stretch 4 5 1.86565 0.00002 + 10 Stretch 4 6 1.90141 -0.00002 + 11 Stretch 6 8 2.14848 0.00003 + 12 Bend 1 2 6 85.86088 0.00000 + 13 Bend 1 2 7 99.51657 -0.00001 + 14 Bend 1 4 5 99.67910 -0.00000 + 15 Bend 1 4 6 85.91287 0.00001 + 16 Bend 1 5 4 40.87332 -0.00000 + 17 Bend 1 6 8 166.10723 0.00000 + 18 Bend 1 6 2 47.33253 -0.00001 + 19 Bend 1 6 4 47.36670 0.00000 + 20 Bend 1 7 2 40.93245 -0.00000 + 21 Bend 2 1 4 91.14073 -0.00001 + 22 Bend 2 1 5 100.65857 -0.00000 + 23 Bend 2 1 6 46.80659 0.00000 + 24 Bend 2 1 7 39.55098 0.00001 + 25 Bend 2 6 8 143.39548 0.00000 + 26 Bend 2 6 4 92.26457 -0.00001 + 27 Bend 3 8 6 79.60666 0.00001 + 28 Bend 4 1 5 39.44758 0.00001 + 29 Bend 4 1 6 46.72043 -0.00001 + 30 Bend 4 1 7 100.63723 -0.00000 + 31 Bend 4 6 8 124.27156 0.00000 + 32 Bend 5 1 6 73.45363 -0.00001 + 33 Bend 5 1 7 84.07985 -0.00001 + 34 Bend 5 4 6 122.13579 0.00000 + 35 Bend 6 1 7 73.56663 0.00001 + 36 Bend 6 2 7 122.05762 0.00000 + 37 Torsion 1 2 6 8 166.69125 0.00000 + 38 Torsion 1 2 6 4 -16.60541 0.00000 + 39 Torsion 1 4 6 8 -165.78211 -0.00000 + 40 Torsion 1 4 6 2 16.59602 -0.00000 41 Torsion 1 5 4 6 91.24656 0.00001 - 42 Torsion 1 6 8 3 131.61349 -0.00000 - 43 Torsion 1 6 2 7 98.63612 -0.00001 - 44 Torsion 1 6 4 5 -98.86407 -0.00000 - 45 Torsion 1 7 2 6 -91.06668 -0.00000 - 46 Torsion 2 1 4 5 105.49781 0.00000 - 47 Torsion 2 1 4 6 -16.43883 0.00000 - 48 Torsion 2 1 5 4 -78.63407 0.00001 - 49 Torsion 2 1 6 8 -145.16775 0.00000 - 50 Torsion 2 1 6 4 157.16325 0.00000 - 51 Torsion 2 6 8 3 -3.60423 -0.00000 - 52 Torsion 2 6 1 4 -157.16325 -0.00000 - 53 Torsion 2 6 1 5 -122.93474 0.00000 - 54 Torsion 2 6 1 7 -34.32903 -0.00001 - 55 Torsion 2 6 4 5 -82.26872 -0.00001 - 56 Torsion 2 7 1 4 78.70552 -0.00001 - 57 Torsion 2 7 1 5 114.67376 -0.00001 - 58 Torsion 2 7 1 6 40.21269 -0.00000 - 59 Torsion 3 8 6 4 -179.60520 0.00000 - 60 Torsion 4 1 2 6 16.41553 -0.00001 - 61 Torsion 4 1 2 7 -105.43185 -0.00001 - 62 Torsion 4 1 6 8 57.66900 0.00000 - 63 Torsion 4 5 1 6 -40.12693 0.00001 - 64 Torsion 4 5 1 7 -114.70719 -0.00000 - 65 Torsion 4 6 1 5 34.22851 0.00000 - 66 Torsion 4 6 1 7 122.83422 -0.00001 - 67 Torsion 4 6 2 7 82.03207 -0.00001 - 68 Torsion 5 1 2 6 54.95531 -0.00000 - 69 Torsion 5 1 2 7 -66.89207 -0.00000 - 70 Torsion 5 1 4 6 -121.93664 -0.00000 - 71 Torsion 5 1 6 8 91.89751 0.00001 - 72 Torsion 5 4 1 6 121.93664 0.00000 - 73 Torsion 5 4 1 7 66.84689 -0.00001 - 74 Torsion 5 4 6 8 95.34626 -0.00001 - 75 Torsion 6 1 2 7 -121.84738 -0.00000 - 76 Torsion 6 2 1 7 121.84738 0.00000 - 77 Torsion 6 4 1 7 -55.08975 -0.00001 - 78 Torsion 7 1 6 8 -179.49678 -0.00000 - 79 Torsion 7 2 6 8 -94.66121 -0.00001 + 42 Torsion 1 6 8 3 131.53044 -0.00000 + 43 Torsion 1 6 2 7 98.64249 -0.00001 + 44 Torsion 1 6 4 5 -98.86866 -0.00000 + 45 Torsion 1 7 2 6 -91.06773 -0.00000 + 46 Torsion 2 1 4 5 105.48323 0.00000 + 47 Torsion 2 1 4 6 -16.44102 0.00000 + 48 Torsion 2 1 5 4 -78.64708 0.00001 + 49 Torsion 2 1 6 8 -145.13224 0.00000 + 50 Torsion 2 1 6 4 157.16121 0.00000 + 51 Torsion 2 6 8 3 -3.64327 -0.00000 + 52 Torsion 2 6 1 4 -157.16121 -0.00000 + 53 Torsion 2 6 1 5 -122.92772 0.00000 + 54 Torsion 2 6 1 7 -34.33464 -0.00001 + 55 Torsion 2 6 4 5 -82.27264 -0.00001 + 56 Torsion 2 7 1 4 78.71923 -0.00001 + 57 Torsion 2 7 1 5 114.68218 -0.00001 + 58 Torsion 2 7 1 6 40.22318 -0.00000 + 59 Torsion 3 8 6 4 -179.65608 0.00000 + 60 Torsion 4 1 2 6 16.41713 -0.00001 + 61 Torsion 4 1 2 7 -105.41647 -0.00001 + 62 Torsion 4 1 6 8 57.70655 0.00000 + 63 Torsion 4 5 1 6 -40.13540 0.00001 + 64 Torsion 4 5 1 7 -114.71517 -0.00000 + 65 Torsion 4 6 1 5 34.23349 0.00000 + 66 Torsion 4 6 1 7 122.82657 -0.00000 + 67 Torsion 4 6 2 7 82.03708 -0.00001 + 68 Torsion 5 1 2 6 54.95731 -0.00000 + 69 Torsion 5 1 2 7 -66.87629 -0.00000 + 70 Torsion 5 1 4 6 -121.92425 -0.00000 + 71 Torsion 5 1 6 8 91.94004 0.00001 + 72 Torsion 5 4 1 6 121.92425 0.00000 + 73 Torsion 5 4 1 7 66.83140 -0.00001 + 74 Torsion 5 4 6 8 95.34922 -0.00001 + 75 Torsion 6 1 2 7 -121.83360 -0.00000 + 76 Torsion 6 2 1 7 121.83360 0.00000 + 77 Torsion 6 4 1 7 -55.09285 -0.00001 + 78 Torsion 7 1 6 8 -179.46688 -0.00000 + 79 Torsion 7 2 6 8 -94.66626 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9515,37 +9515,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 318.7 - Time prior to 1st pass: 318.7 + Time after variat. SCF: 172.6 + Time prior to 1st pass: 172.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343310479 -5.19D+01 5.54D-05 9.35D-07 319.7 - 2.70D-05 1.00D-06 - d= 0,ls=0.0,diis 2 -31.9343315818 -5.34D-07 2.33D-05 2.54D-08 320.6 - 5.91D-06 1.40D-08 - d= 0,ls=0.0,diis 3 -31.9343315434 3.84D-08 1.70D-05 4.52D-08 321.5 - 2.98D-06 2.53D-08 - d= 0,ls=0.0,diis 4 -31.9343316184 -7.49D-08 1.70D-06 5.67D-10 322.4 - 5.23D-07 3.82D-10 - d= 0,ls=0.0,diis 5 -31.9343316192 -8.93D-10 3.44D-07 2.83D-11 323.3 - 1.13D-07 2.23D-11 + d= 0,ls=0.0,diis 1 -31.9343320345 -5.19D+01 5.81D-05 1.00D-06 173.1 + 2.82D-05 1.07D-06 + d= 0,ls=0.0,diis 2 -31.9343326064 -5.72D-07 2.51D-05 2.87D-08 173.6 + 6.24D-06 1.57D-08 + d= 0,ls=0.0,diis 3 -31.9343325623 4.41D-08 1.82D-05 5.14D-08 174.2 + 3.18D-06 2.88D-08 + d= 0,ls=0.0,diis 4 -31.9343326478 -8.55D-08 1.74D-06 6.03D-10 174.6 + 5.47D-07 4.06D-10 + d= 0,ls=0.0,diis 5 -31.9343326488 -9.47D-10 3.55D-07 3.12D-11 175.1 + 1.19D-07 2.45D-11 - Total DFT energy = -31.934331619245 - One electron energy = -78.888120272137 - Coulomb energy = 35.354961597575 - Exchange-Corr. energy = -8.392620809103 - Nuclear repulsion energy = 19.991447864420 + Total DFT energy = -31.934332648754 + One electron energy = -78.888637821457 + Coulomb energy = 35.355219252268 + Exchange-Corr. energy = -8.392630290062 + Nuclear repulsion energy = 19.991716210498 - Numeric. integr. density = 15.000000446449 + Numeric. integr. density = 15.000000441435 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -9555,8 +9555,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.9D-07 hess= 1.5D-07 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-4.0D-07 hess= 1.6D-07 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9578,14 +9578,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10596847 0.96676316 1.41026068 - 2 h 1.0000 -1.36729560 0.15594949 0.48073463 - 3 h 1.0000 -0.81890611 -3.18235147 -0.62159378 - 4 h 1.0000 1.35189488 -0.20768176 0.53852647 - 5 li 3.0000 2.11099424 0.98724898 -0.67602473 - 6 li 3.0000 -0.16370908 -1.26977158 0.10207493 - 7 li 3.0000 -1.72973767 1.50525120 -0.75693748 - 8 h 1.0000 -0.05163616 -3.29138610 -0.61459144 + 1 li 3.0000 0.10592477 0.96660634 1.41041087 + 2 h 1.0000 -1.36730412 0.15602175 0.48074805 + 3 h 1.0000 -0.81885480 -3.18245263 -0.62141935 + 4 h 1.0000 1.35183916 -0.20770454 0.53853235 + 5 li 3.0000 2.11078556 0.98726189 -0.67610886 + 6 li 3.0000 -0.16375375 -1.26973892 0.10192298 + 7 li 3.0000 -1.72949603 1.50536335 -0.75701255 + 8 h 1.0000 -0.05156782 -3.29133530 -0.61462420 Atomic Mass ----------- @@ -9594,13 +9594,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9914478644 + Effective nuclear repulsion energy (a.u.) 19.9917162105 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1598800493 0.0812685081 0.0400548035 + 0.1596706406 0.0812718787 0.0394464527 NWChem DFT Module @@ -9611,7 +9611,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934331619245 + Total DFT energy = -31.934332648754 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -9621,20 +9621,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.200251 1.826917 2.665006 -0.000014 0.000037 0.000013 - 2 h -2.583814 0.294702 0.908457 0.000001 -0.000072 0.000014 - 3 h -1.547508 -6.013772 -1.174642 0.000054 -0.000009 -0.000004 - 4 h 2.554711 -0.392462 1.017667 -0.000081 -0.000007 -0.000012 - 5 li 3.989201 1.865630 -1.277502 0.000020 -0.000009 -0.000012 - 6 li -0.309365 -2.399520 0.192894 0.000079 0.000011 0.000007 - 7 li -3.268730 2.844512 -1.430404 0.000009 0.000053 0.000000 - 8 h -0.097578 -6.219818 -1.161409 -0.000068 -0.000005 -0.000007 + 1 li 0.200169 1.826621 2.665290 -0.000014 0.000037 0.000013 + 2 h -2.583830 0.294838 0.908482 0.000001 -0.000071 0.000015 + 3 h -1.547411 -6.013963 -1.174312 0.000058 -0.000011 -0.000004 + 4 h 2.554606 -0.392505 1.017679 -0.000081 -0.000007 -0.000012 + 5 li 3.988806 1.865654 -1.277660 0.000020 -0.000010 -0.000012 + 6 li -0.309450 -2.399459 0.192606 0.000080 0.000012 0.000007 + 7 li -3.268274 2.844724 -1.430546 0.000009 0.000054 0.000000 + 8 h -0.097449 -6.219722 -1.161471 -0.000072 -0.000004 -0.000007 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 39 -31.93433162 -2.4D-07 0.00005 0.00001 0.00360 0.01036 325.9 +@ 39 -31.93433265 -2.4D-07 0.00006 0.00001 0.00374 0.01068 176.4 ok @@ -9646,85 +9646,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92144 -0.00000 - 2 Stretch 1 4 1.92135 -0.00000 - 3 Stretch 1 5 2.89364 0.00001 - 4 Stretch 1 6 2.60503 -0.00000 - 5 Stretch 1 7 2.89077 0.00000 - 6 Stretch 2 6 1.90386 0.00000 - 7 Stretch 2 7 1.86650 0.00002 - 8 Stretch 3 8 0.77501 -0.00005 - 9 Stretch 4 5 1.86527 0.00001 - 10 Stretch 4 6 1.90147 -0.00002 - 11 Stretch 6 8 2.14781 0.00002 - 12 Bend 1 2 6 85.84216 0.00000 - 13 Bend 1 2 7 99.47518 -0.00001 - 14 Bend 1 4 5 99.65671 -0.00000 - 15 Bend 1 4 6 85.91120 0.00001 - 16 Bend 1 5 4 40.88796 -0.00000 - 17 Bend 1 6 8 165.99203 0.00000 - 18 Bend 1 6 2 47.36212 -0.00000 - 19 Bend 1 6 4 47.36440 0.00000 - 20 Bend 1 7 2 40.96627 -0.00000 - 21 Bend 2 1 4 91.13338 -0.00001 - 22 Bend 2 1 5 100.68938 -0.00000 - 23 Bend 2 1 6 46.79572 0.00000 - 24 Bend 2 1 7 39.55855 0.00001 - 25 Bend 2 6 8 143.53398 -0.00000 - 26 Bend 2 6 4 92.28999 -0.00000 - 27 Bend 3 8 6 79.56815 0.00000 - 28 Bend 4 1 5 39.45534 0.00000 - 29 Bend 4 1 6 46.72440 -0.00001 - 30 Bend 4 1 7 100.69092 -0.00000 - 31 Bend 4 6 8 124.10713 0.00000 - 32 Bend 5 1 6 73.48563 -0.00001 - 33 Bend 5 1 7 84.15546 -0.00001 - 34 Bend 5 4 6 122.19136 0.00000 - 35 Bend 6 1 7 73.60302 0.00001 - 36 Bend 6 2 7 122.15617 0.00000 - 37 Torsion 1 2 6 8 166.70996 0.00000 - 38 Torsion 1 2 6 4 -16.60758 0.00000 - 39 Torsion 1 4 6 8 -165.77379 -0.00000 - 40 Torsion 1 4 6 2 16.60695 -0.00000 - 41 Torsion 1 5 4 6 91.24061 0.00001 - 42 Torsion 1 6 8 3 132.85726 -0.00000 - 43 Torsion 1 6 2 7 98.58407 -0.00001 - 44 Torsion 1 6 4 5 -98.84258 -0.00001 - 45 Torsion 1 7 2 6 -91.03690 0.00000 - 46 Torsion 2 1 4 5 105.53944 0.00000 - 47 Torsion 2 1 4 6 -16.44044 0.00000 - 48 Torsion 2 1 5 4 -78.59913 0.00001 - 49 Torsion 2 1 6 8 -145.63603 0.00000 - 50 Torsion 2 1 6 4 157.15769 0.00000 - 51 Torsion 2 6 8 3 -2.82447 -0.00000 - 52 Torsion 2 6 1 4 -157.15769 -0.00000 - 53 Torsion 2 6 1 5 -122.94784 0.00000 - 54 Torsion 2 6 1 7 -34.29270 -0.00001 - 55 Torsion 2 6 4 5 -82.23563 -0.00001 - 56 Torsion 2 7 1 4 78.64223 -0.00001 - 57 Torsion 2 7 1 5 114.62539 -0.00001 - 58 Torsion 2 7 1 6 40.15489 -0.00000 - 59 Torsion 3 8 6 4 -178.81991 0.00000 - 60 Torsion 4 1 2 6 16.42066 -0.00000 - 61 Torsion 4 1 2 7 -105.50926 -0.00001 - 62 Torsion 4 1 6 8 57.20629 0.00000 - 63 Torsion 4 5 1 6 -40.10132 0.00001 - 64 Torsion 4 5 1 7 -114.69713 -0.00000 - 65 Torsion 4 6 1 5 34.20985 0.00000 - 66 Torsion 4 6 1 7 122.86499 -0.00000 - 67 Torsion 4 6 2 7 81.97649 -0.00001 - 68 Torsion 5 1 2 6 54.96055 -0.00000 - 69 Torsion 5 1 2 7 -66.96938 -0.00001 - 70 Torsion 5 1 4 6 -121.97988 -0.00000 - 71 Torsion 5 1 6 8 91.41614 0.00000 - 72 Torsion 5 4 1 6 121.97988 0.00000 - 73 Torsion 5 4 1 7 66.89272 -0.00001 - 74 Torsion 5 4 6 8 95.38363 -0.00001 - 75 Torsion 6 1 2 7 -121.92992 -0.00000 - 76 Torsion 6 2 1 7 121.92992 0.00000 - 77 Torsion 6 4 1 7 -55.08715 -0.00001 - 78 Torsion 7 1 6 8 -179.92872 -0.00000 - 79 Torsion 7 2 6 8 -94.70597 -0.00001 + 1 Stretch 1 2 1.92139 -0.00001 + 2 Stretch 1 4 1.92132 -0.00000 + 3 Stretch 1 5 2.89369 0.00000 + 4 Stretch 1 6 2.60502 -0.00000 + 5 Stretch 1 7 2.89080 0.00000 + 6 Stretch 2 6 1.90390 0.00000 + 7 Stretch 2 7 1.86654 0.00002 + 8 Stretch 3 8 0.77500 -0.00006 + 9 Stretch 4 5 1.86529 0.00001 + 10 Stretch 4 6 1.90146 -0.00002 + 11 Stretch 6 8 2.14776 0.00002 + 12 Bend 1 2 6 85.84222 0.00000 + 13 Bend 1 2 7 99.47765 -0.00001 + 14 Bend 1 4 5 99.65952 -0.00000 + 15 Bend 1 4 6 85.91153 0.00001 + 16 Bend 1 5 4 40.88596 -0.00000 + 17 Bend 1 6 8 165.98178 0.00000 + 18 Bend 1 6 2 47.36052 -0.00000 + 19 Bend 1 6 4 47.36390 0.00000 + 20 Bend 1 7 2 40.96377 -0.00000 + 21 Bend 2 1 4 91.13441 -0.00001 + 22 Bend 2 1 5 100.68232 -0.00000 + 23 Bend 2 1 6 46.79725 0.00000 + 24 Bend 2 1 7 39.55858 0.00001 + 25 Bend 2 6 8 143.54032 -0.00000 + 26 Bend 2 6 4 92.28736 -0.00000 + 27 Bend 3 8 6 79.57031 0.00000 + 28 Bend 4 1 5 39.45452 0.00000 + 29 Bend 4 1 6 46.72457 -0.00001 + 30 Bend 4 1 7 100.68417 -0.00000 + 31 Bend 4 6 8 124.10405 0.00000 + 32 Bend 5 1 6 73.48110 -0.00001 + 33 Bend 5 1 7 84.14223 -0.00001 + 34 Bend 5 4 6 122.18152 0.00000 + 35 Bend 6 1 7 73.60019 0.00001 + 36 Bend 6 2 7 122.14625 0.00000 + 37 Torsion 1 2 6 8 166.69303 0.00000 + 38 Torsion 1 2 6 4 -16.60948 0.00000 + 39 Torsion 1 4 6 8 -165.76097 -0.00000 + 40 Torsion 1 4 6 2 16.60855 -0.00000 + 41 Torsion 1 5 4 6 91.24099 0.00001 + 42 Torsion 1 6 8 3 132.82014 -0.00000 + 43 Torsion 1 6 2 7 98.58681 -0.00001 + 44 Torsion 1 6 4 5 -98.84586 -0.00001 + 45 Torsion 1 7 2 6 -91.03677 0.00000 + 46 Torsion 2 1 4 5 105.52709 0.00000 + 47 Torsion 2 1 4 6 -16.44292 0.00000 + 48 Torsion 2 1 5 4 -78.60946 0.00001 + 49 Torsion 2 1 6 8 -145.62099 0.00000 + 50 Torsion 2 1 6 4 157.15476 0.00000 + 51 Torsion 2 6 8 3 -2.83317 -0.00000 + 52 Torsion 2 6 1 4 -157.15476 -0.00000 + 53 Torsion 2 6 1 5 -122.94048 0.00000 + 54 Torsion 2 6 1 7 -34.29754 -0.00001 + 55 Torsion 2 6 4 5 -82.23731 -0.00001 + 56 Torsion 2 7 1 4 78.65250 -0.00001 + 57 Torsion 2 7 1 5 114.63158 -0.00001 + 58 Torsion 2 7 1 6 40.16207 -0.00000 + 59 Torsion 3 8 6 4 -178.84690 0.00000 + 60 Torsion 4 1 2 6 16.42276 -0.00000 + 61 Torsion 4 1 2 7 -105.49716 -0.00001 + 62 Torsion 4 1 6 8 57.22425 0.00000 + 63 Torsion 4 5 1 6 -40.10777 0.00001 + 64 Torsion 4 5 1 7 -114.70444 -0.00000 + 65 Torsion 4 6 1 5 34.21428 0.00000 + 66 Torsion 4 6 1 7 122.85722 -0.00000 + 67 Torsion 4 6 2 7 81.97733 -0.00001 + 68 Torsion 5 1 2 6 54.96353 -0.00000 + 69 Torsion 5 1 2 7 -66.95639 -0.00001 + 70 Torsion 5 1 4 6 -121.97001 -0.00000 + 71 Torsion 5 1 6 8 91.43853 0.00000 + 72 Torsion 5 4 1 6 121.97001 0.00000 + 73 Torsion 5 4 1 7 66.87868 -0.00001 + 74 Torsion 5 4 6 8 95.39317 -0.00001 + 75 Torsion 6 1 2 7 -121.91992 -0.00000 + 76 Torsion 6 2 1 7 121.91992 0.00000 + 77 Torsion 6 4 1 7 -55.09133 -0.00001 + 78 Torsion 7 1 6 8 -179.91853 -0.00000 + 79 Torsion 7 2 6 8 -94.72015 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9741,33 +9741,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 326.0 - Time prior to 1st pass: 326.0 + Time after variat. SCF: 176.5 + Time prior to 1st pass: 176.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316482 -5.19D+01 1.71D-05 1.72D-07 327.0 - 9.52D-06 1.76D-07 - d= 0,ls=0.0,diis 2 -31.9343317381 -8.99D-08 3.41D-06 1.12D-09 327.9 - 1.48D-06 8.25D-10 - d= 0,ls=0.0,diis 3 -31.9343317380 1.09D-10 2.87D-06 9.87D-10 328.8 - 6.06D-07 5.72D-10 + d= 0,ls=0.0,diis 1 -31.9343326687 -5.19D+01 1.83D-05 1.95D-07 177.0 + 1.00D-05 2.00D-07 + d= 0,ls=0.0,diis 2 -31.9343327701 -1.01D-07 4.03D-06 1.30D-09 177.5 + 1.58D-06 9.23D-10 + d= 0,ls=0.0,diis 3 -31.9343327697 3.84D-10 3.39D-06 1.30D-09 178.0 + 6.70D-07 7.22D-10 - Total DFT energy = -31.934331737964 - One electron energy = -78.889543545889 - Coulomb energy = 35.355573098051 - Exchange-Corr. energy = -8.392587994430 - Nuclear repulsion energy = 19.992226704304 + Total DFT energy = -31.934332769718 + One electron energy = -78.890153737418 + Coulomb energy = 35.355873573646 + Exchange-Corr. energy = -8.392597866034 + Nuclear repulsion energy = 19.992545260088 - Numeric. integr. density = 15.000000507058 + Numeric. integr. density = 15.000000498242 - Total iterative time = 2.8s + Total iterative time = 1.6s @@ -9777,8 +9777,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.7D-07 hess= 5.0D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-1.8D-07 hess= 5.4D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9800,14 +9800,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10633445 0.96673133 1.41005123 - 2 h 1.0000 -1.36758586 0.15595246 0.48087723 - 3 h 1.0000 -0.81843461 -3.18086116 -0.62386572 - 4 h 1.0000 1.35208175 -0.20799112 0.53833321 - 5 li 3.0000 2.11090052 0.98663454 -0.67626533 - 6 li 3.0000 -0.16424156 -1.26988721 0.10247078 - 7 li 3.0000 -1.73018008 1.50496017 -0.75672044 - 8 h 1.0000 -0.05130165 -3.29151709 -0.61243167 + 1 li 3.0000 0.10631314 0.96656376 1.41019569 + 2 h 1.0000 -1.36760892 0.15601166 0.48088717 + 3 h 1.0000 -0.81834156 -3.18089968 -0.62383292 + 4 h 1.0000 1.35201090 -0.20804039 0.53830973 + 5 li 3.0000 2.11067481 0.98663059 -0.67636794 + 6 li 3.0000 -0.16432928 -1.26985747 0.10232367 + 7 li 3.0000 -1.72993888 1.50510412 -0.75676654 + 8 h 1.0000 -0.05120723 -3.29149068 -0.61229957 Atomic Mass ----------- @@ -9816,13 +9816,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9922267043 + Effective nuclear repulsion energy (a.u.) 19.9925452601 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1572245125 0.0772889914 0.0406702793 + 0.1568709603 0.0772972138 0.0400981849 NWChem DFT Module @@ -9833,7 +9833,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934331737964 + Total DFT energy = -31.934332769718 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -9843,20 +9843,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.200943 1.826857 2.664610 -0.000005 0.000033 0.000016 - 2 h -2.584363 0.294707 0.908726 -0.000013 -0.000067 0.000002 - 3 h -1.546617 -6.010956 -1.178935 -0.000039 0.000015 -0.000003 - 4 h 2.555064 -0.393046 1.017302 -0.000058 0.000002 -0.000020 - 5 li 3.989024 1.864469 -1.277956 0.000014 -0.000015 -0.000002 - 6 li -0.310372 -2.399739 0.193642 0.000066 0.000003 0.000008 - 7 li -3.269566 2.843962 -1.429994 0.000008 0.000045 0.000003 - 8 h -0.096946 -6.220065 -1.157328 0.000028 -0.000016 -0.000004 + 1 li 0.200903 1.826541 2.664883 -0.000006 0.000033 0.000016 + 2 h -2.584406 0.294819 0.908745 -0.000012 -0.000067 0.000003 + 3 h -1.546441 -6.011029 -1.178873 -0.000035 0.000014 -0.000003 + 4 h 2.554930 -0.393139 1.017258 -0.000059 0.000002 -0.000020 + 5 li 3.988597 1.864461 -1.278150 0.000014 -0.000016 -0.000002 + 6 li -0.310537 -2.399683 0.193364 0.000067 0.000003 0.000007 + 7 li -3.269110 2.844234 -1.430081 0.000007 0.000046 0.000003 + 8 h -0.096768 -6.220015 -1.157078 0.000024 -0.000015 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 40 -31.93433174 -1.2D-07 0.00004 0.00001 0.00145 0.00429 331.3 +@ 40 -31.93433277 -1.2D-07 0.00004 0.00001 0.00154 0.00456 179.4 ok @@ -9868,85 +9868,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92176 0.00000 - 2 Stretch 1 4 1.92139 0.00000 - 3 Stretch 1 5 2.89334 0.00000 - 4 Stretch 1 6 2.60489 0.00000 - 5 Stretch 1 7 2.89091 0.00000 - 6 Stretch 2 6 1.90375 0.00000 - 7 Stretch 2 7 1.86626 0.00002 - 8 Stretch 3 8 0.77516 0.00004 - 9 Stretch 4 5 1.86499 0.00000 + 1 Stretch 1 2 1.92173 0.00000 + 2 Stretch 1 4 1.92136 0.00000 + 3 Stretch 1 5 2.89337 0.00000 + 4 Stretch 1 6 2.60487 0.00000 + 5 Stretch 1 7 2.89095 0.00000 + 6 Stretch 2 6 1.90376 0.00000 + 7 Stretch 2 7 1.86631 0.00002 + 8 Stretch 3 8 0.77515 0.00004 + 9 Stretch 4 5 1.86501 0.00000 10 Stretch 4 6 1.90180 -0.00002 - 11 Stretch 6 8 2.14728 0.00000 - 12 Bend 1 2 6 85.83074 -0.00000 - 13 Bend 1 2 7 99.47871 -0.00001 - 14 Bend 1 4 5 99.65084 -0.00000 - 15 Bend 1 4 6 85.89506 0.00001 - 16 Bend 1 5 4 40.89516 -0.00000 - 17 Bend 1 6 8 165.93931 0.00000 - 18 Bend 1 6 2 47.37484 0.00000 - 19 Bend 1 6 4 47.36796 0.00000 - 20 Bend 1 7 2 40.97149 0.00000 - 21 Bend 2 1 4 91.14390 -0.00001 - 22 Bend 2 1 5 100.69784 -0.00000 - 23 Bend 2 1 6 46.79442 0.00000 - 24 Bend 2 1 7 39.54979 0.00001 - 25 Bend 2 6 8 143.56784 -0.00000 - 26 Bend 2 6 4 92.30528 0.00000 - 27 Bend 3 8 6 79.54049 -0.00001 - 28 Bend 4 1 5 39.45400 0.00000 - 29 Bend 4 1 6 46.73698 -0.00001 - 30 Bend 4 1 7 100.69988 -0.00000 - 31 Bend 4 6 8 124.05977 0.00000 - 32 Bend 5 1 6 73.49563 -0.00001 - 33 Bend 5 1 7 84.16836 -0.00000 - 34 Bend 5 4 6 122.19545 0.00000 - 35 Bend 6 1 7 73.59874 0.00001 - 36 Bend 6 2 7 122.16621 0.00000 - 37 Torsion 1 2 6 8 166.66664 0.00000 - 38 Torsion 1 2 6 4 -16.60976 0.00000 - 39 Torsion 1 4 6 8 -165.73639 -0.00000 - 40 Torsion 1 4 6 2 16.61165 -0.00000 - 41 Torsion 1 5 4 6 91.21835 0.00001 - 42 Torsion 1 6 8 3 133.26091 -0.00000 - 43 Torsion 1 6 2 7 98.58133 -0.00001 - 44 Torsion 1 6 4 5 -98.82564 -0.00001 - 45 Torsion 1 7 2 6 -91.02728 0.00001 - 46 Torsion 2 1 4 5 105.54024 0.00000 - 47 Torsion 2 1 4 6 -16.44115 0.00000 - 48 Torsion 2 1 5 4 -78.60491 0.00001 - 49 Torsion 2 1 6 8 -145.68633 0.00000 - 50 Torsion 2 1 6 4 157.15625 0.00000 - 51 Torsion 2 6 8 3 -2.43651 -0.00000 - 52 Torsion 2 6 1 4 -157.15625 -0.00000 - 53 Torsion 2 6 1 5 -122.95016 -0.00000 - 54 Torsion 2 6 1 7 -34.28270 -0.00000 - 55 Torsion 2 6 4 5 -82.21400 -0.00001 - 56 Torsion 2 7 1 4 78.64414 -0.00001 - 57 Torsion 2 7 1 5 114.62790 -0.00001 - 58 Torsion 2 7 1 6 40.15044 -0.00000 - 59 Torsion 3 8 6 4 -178.48390 0.00000 - 60 Torsion 4 1 2 6 16.42522 -0.00000 - 61 Torsion 4 1 2 7 -105.51322 -0.00001 - 62 Torsion 4 1 6 8 57.15742 0.00000 - 63 Torsion 4 5 1 6 -40.10800 0.00001 - 64 Torsion 4 5 1 7 -114.69550 -0.00000 - 65 Torsion 4 6 1 5 34.20609 0.00000 - 66 Torsion 4 6 1 7 122.87354 -0.00000 - 67 Torsion 4 6 2 7 81.97157 -0.00001 - 68 Torsion 5 1 2 6 54.96491 -0.00000 - 69 Torsion 5 1 2 7 -66.97353 -0.00001 - 70 Torsion 5 1 4 6 -121.98139 -0.00000 - 71 Torsion 5 1 6 8 91.36351 0.00000 - 72 Torsion 5 4 1 6 121.98139 0.00000 - 73 Torsion 5 4 1 7 66.90153 -0.00000 - 74 Torsion 5 4 6 8 95.43797 -0.00001 - 75 Torsion 6 1 2 7 -121.93844 -0.00000 - 76 Torsion 6 2 1 7 121.93844 0.00000 - 77 Torsion 6 4 1 7 -55.07986 -0.00001 - 78 Torsion 7 1 6 8 -179.96903 -0.00000 - 79 Torsion 7 2 6 8 -94.75204 -0.00001 + 11 Stretch 6 8 2.14720 0.00000 + 12 Bend 1 2 6 85.83056 -0.00000 + 13 Bend 1 2 7 99.47970 -0.00001 + 14 Bend 1 4 5 99.65301 -0.00000 + 15 Bend 1 4 6 85.89525 0.00001 + 16 Bend 1 5 4 40.89346 -0.00000 + 17 Bend 1 6 8 165.92377 0.00000 + 18 Bend 1 6 2 47.37426 0.00000 + 19 Bend 1 6 4 47.36744 0.00000 + 20 Bend 1 7 2 40.97001 0.00000 + 21 Bend 2 1 4 91.14422 -0.00001 + 22 Bend 2 1 5 100.69073 -0.00000 + 23 Bend 2 1 6 46.79518 0.00000 + 24 Bend 2 1 7 39.55029 0.00001 + 25 Bend 2 6 8 143.57691 -0.00000 + 26 Bend 2 6 4 92.30350 0.00000 + 27 Bend 3 8 6 79.54207 -0.00001 + 28 Bend 4 1 5 39.45353 0.00000 + 29 Bend 4 1 6 46.73730 -0.00001 + 30 Bend 4 1 7 100.69313 -0.00000 + 31 Bend 4 6 8 124.05334 0.00000 + 32 Bend 5 1 6 73.49185 -0.00001 + 33 Bend 5 1 7 84.15522 -0.00000 + 34 Bend 5 4 6 122.18651 0.00000 + 35 Bend 6 1 7 73.59612 0.00001 + 36 Bend 6 2 7 122.15752 0.00000 + 37 Torsion 1 2 6 8 166.64368 0.00000 + 38 Torsion 1 2 6 4 -16.61207 0.00000 + 39 Torsion 1 4 6 8 -165.71863 -0.00000 + 40 Torsion 1 4 6 2 16.61394 -0.00000 + 41 Torsion 1 5 4 6 91.21832 0.00001 + 42 Torsion 1 6 8 3 133.24698 -0.00000 + 43 Torsion 1 6 2 7 98.58219 -0.00001 + 44 Torsion 1 6 4 5 -98.82811 -0.00001 + 45 Torsion 1 7 2 6 -91.02614 0.00001 + 46 Torsion 2 1 4 5 105.52859 0.00000 + 47 Torsion 2 1 4 6 -16.44380 0.00000 + 48 Torsion 2 1 5 4 -78.61430 0.00001 + 49 Torsion 2 1 6 8 -145.67097 0.00000 + 50 Torsion 2 1 6 4 157.15276 0.00000 + 51 Torsion 2 6 8 3 -2.41698 -0.00000 + 52 Torsion 2 6 1 4 -157.15276 -0.00000 + 53 Torsion 2 6 1 5 -122.94248 -0.00000 + 54 Torsion 2 6 1 7 -34.28739 -0.00000 + 55 Torsion 2 6 4 5 -82.21417 -0.00001 + 56 Torsion 2 7 1 4 78.65347 -0.00001 + 57 Torsion 2 7 1 5 114.63355 -0.00001 + 58 Torsion 2 7 1 6 40.15633 -0.00000 + 59 Torsion 3 8 6 4 -178.48959 0.00000 + 60 Torsion 4 1 2 6 16.42775 -0.00000 + 61 Torsion 4 1 2 7 -105.50186 -0.00001 + 62 Torsion 4 1 6 8 57.17628 0.00000 + 63 Torsion 4 5 1 6 -40.11393 0.00001 + 64 Torsion 4 5 1 7 -114.70246 -0.00000 + 65 Torsion 4 6 1 5 34.21028 0.00000 + 66 Torsion 4 6 1 7 122.86537 -0.00000 + 67 Torsion 4 6 2 7 81.97013 -0.00001 + 68 Torsion 5 1 2 6 54.96850 -0.00000 + 69 Torsion 5 1 2 7 -66.96112 -0.00001 + 70 Torsion 5 1 4 6 -121.97239 -0.00000 + 71 Torsion 5 1 6 8 91.38656 0.00000 + 72 Torsion 5 4 1 6 121.97239 0.00000 + 73 Torsion 5 4 1 7 66.88789 -0.00000 + 74 Torsion 5 4 6 8 95.45327 -0.00001 + 75 Torsion 6 1 2 7 -121.92961 -0.00000 + 76 Torsion 6 2 1 7 121.92961 0.00000 + 77 Torsion 6 4 1 7 -55.08450 -0.00001 + 78 Torsion 7 1 6 8 -179.95836 -0.00000 + 79 Torsion 7 2 6 8 -94.77413 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -9963,33 +9963,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 331.4 - Time prior to 1st pass: 331.5 + Time after variat. SCF: 179.5 + Time prior to 1st pass: 179.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343318148 -5.19D+01 1.16D-05 6.48D-08 332.5 - 7.28D-06 6.69D-08 - d= 0,ls=0.0,diis 2 -31.9343318510 -3.62D-08 4.17D-06 1.80D-09 333.4 - 1.42D-06 1.52D-09 - d= 0,ls=0.0,diis 3 -31.9343318505 4.79D-10 2.76D-06 1.94D-09 334.3 - 7.21D-07 1.48D-09 + d= 0,ls=0.0,diis 1 -31.9343328437 -5.19D+01 1.19D-05 6.80D-08 180.0 + 7.34D-06 7.01D-08 + d= 0,ls=0.0,diis 2 -31.9343328814 -3.77D-08 4.22D-06 1.81D-09 180.5 + 1.43D-06 1.53D-09 + d= 0,ls=0.0,diis 3 -31.9343328809 5.36D-10 2.82D-06 1.98D-09 181.0 + 7.25D-07 1.49D-09 - Total DFT energy = -31.934331850529 - One electron energy = -78.890624019621 - Coulomb energy = 35.356086617358 - Exchange-Corr. energy = -8.392583301064 - Nuclear repulsion energy = 19.992788852798 + Total DFT energy = -31.934332880859 + One electron energy = -78.891253286782 + Coulomb energy = 35.356400071629 + Exchange-Corr. energy = -8.392594240290 + Nuclear repulsion energy = 19.993114574584 - Numeric. integr. density = 15.000000561820 + Numeric. integr. density = 15.000000549610 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -9999,8 +9999,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.4D-07 hess= 3.0D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-1.4D-07 hess= 3.0D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10022,14 +10022,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10664517 0.96667423 1.40990337 - 2 h 1.0000 -1.36776613 0.15613000 0.48103902 - 3 h 1.0000 -0.81816122 -3.18004368 -0.62519102 - 4 h 1.0000 1.35233971 -0.20825226 0.53820743 - 5 li 3.0000 2.11089109 0.98636710 -0.67632135 - 6 li 3.0000 -0.16479889 -1.26989973 0.10268580 - 7 li 3.0000 -1.73048162 1.50452709 -0.75666817 - 8 h 1.0000 -0.05109515 -3.29148084 -0.61120580 + 1 li 3.0000 0.10662506 0.96650583 1.41004838 + 2 h 1.0000 -1.36779344 0.15617183 0.48104730 + 3 h 1.0000 -0.81806029 -3.18006548 -0.62519402 + 4 h 1.0000 1.35226023 -0.20830520 0.53817124 + 5 li 3.0000 2.11066149 0.98636778 -0.67643028 + 6 li 3.0000 -0.16489128 -1.26987353 0.10253917 + 7 li 3.0000 -1.73022941 1.50468530 -0.75670538 + 8 h 1.0000 -0.05099939 -3.29146462 -0.61102710 Atomic Mass ----------- @@ -10038,13 +10038,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9927888528 + Effective nuclear repulsion energy (a.u.) 19.9931145746 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1551171861 0.0743782843 0.0409099255 + 0.1547774029 0.0744413917 0.0403514170 NWChem DFT Module @@ -10055,7 +10055,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934331850529 + Total DFT energy = -31.934332880859 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -10065,20 +10065,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.201530 1.826749 2.664331 -0.000000 0.000030 0.000014 - 2 h -2.584703 0.295043 0.909032 -0.000023 -0.000055 -0.000007 - 3 h -1.546101 -6.009411 -1.181440 -0.000097 0.000029 -0.000003 - 4 h 2.555551 -0.393540 1.017065 -0.000033 0.000007 -0.000025 - 5 li 3.989006 1.863964 -1.278062 0.000008 -0.000016 0.000008 - 6 li -0.311425 -2.399763 0.194048 0.000050 -0.000004 0.000007 - 7 li -3.270136 2.843144 -1.429895 0.000008 0.000032 0.000009 - 8 h -0.096556 -6.219997 -1.155011 0.000088 -0.000023 -0.000002 + 1 li 0.201492 1.826431 2.664605 -0.000000 0.000030 0.000014 + 2 h -2.584755 0.295122 0.909048 -0.000022 -0.000057 -0.000007 + 3 h -1.545910 -6.009452 -1.181445 -0.000093 0.000028 -0.000003 + 4 h 2.555401 -0.393640 1.016996 -0.000035 0.000007 -0.000025 + 5 li 3.988572 1.863965 -1.278268 0.000008 -0.000017 0.000008 + 6 li -0.311599 -2.399713 0.193771 0.000050 -0.000003 0.000007 + 7 li -3.269659 2.843443 -1.429966 0.000008 0.000033 0.000008 + 8 h -0.096375 -6.219966 -1.154674 0.000084 -0.000022 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 41 -31.93433185 -1.1D-07 0.00010 0.00001 0.00087 0.00250 336.9 +@ 41 -31.93433288 -1.1D-07 0.00010 0.00001 0.00089 0.00257 182.3 @@ -10090,85 +10090,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92189 0.00001 - 2 Stretch 1 4 1.92147 0.00000 - 3 Stretch 1 5 2.89305 -0.00000 - 4 Stretch 1 6 2.60476 0.00000 - 5 Stretch 1 7 2.89108 0.00000 + 1 Stretch 1 2 1.92187 0.00001 + 2 Stretch 1 4 1.92145 0.00000 + 3 Stretch 1 5 2.89309 -0.00000 + 4 Stretch 1 6 2.60474 0.00000 + 5 Stretch 1 7 2.89111 0.00000 6 Stretch 2 6 1.90364 0.00000 - 7 Stretch 2 7 1.86592 0.00001 + 7 Stretch 2 7 1.86598 0.00001 8 Stretch 3 8 0.77524 0.00010 - 9 Stretch 4 5 1.86483 -0.00000 - 10 Stretch 4 6 1.90223 -0.00001 - 11 Stretch 6 8 2.14694 -0.00001 - 12 Bend 1 2 6 85.82479 -0.00000 - 13 Bend 1 2 7 99.49421 -0.00001 - 14 Bend 1 4 5 99.63995 0.00000 - 15 Bend 1 4 6 85.87546 0.00000 - 16 Bend 1 5 4 40.90381 0.00000 - 17 Bend 1 6 8 165.89929 0.00000 - 18 Bend 1 6 2 47.38162 0.00000 - 19 Bend 1 6 4 47.37214 0.00000 - 20 Bend 1 7 2 40.96965 0.00000 - 21 Bend 2 1 4 91.15828 -0.00001 - 22 Bend 2 1 5 100.70940 -0.00000 - 23 Bend 2 1 6 46.79359 -0.00000 - 24 Bend 2 1 7 39.53614 0.00000 - 25 Bend 2 6 8 143.60275 -0.00000 - 26 Bend 2 6 4 92.31619 0.00000 - 27 Bend 3 8 6 79.52801 -0.00001 - 28 Bend 4 1 5 39.45624 -0.00000 - 29 Bend 4 1 6 46.75240 -0.00001 - 30 Bend 4 1 7 100.70463 -0.00000 - 31 Bend 4 6 8 124.01497 0.00000 - 32 Bend 5 1 6 73.50941 -0.00000 - 33 Bend 5 1 7 84.17759 -0.00000 - 34 Bend 5 4 6 122.19704 0.00000 - 35 Bend 6 1 7 73.58637 0.00000 - 36 Bend 6 2 7 122.16383 0.00000 - 37 Torsion 1 2 6 8 166.64389 0.00000 - 38 Torsion 1 2 6 4 -16.60970 -0.00000 - 39 Torsion 1 4 6 8 -165.71624 -0.00000 - 40 Torsion 1 4 6 2 16.61230 0.00000 - 41 Torsion 1 5 4 6 91.18831 0.00001 - 42 Torsion 1 6 8 3 133.53577 -0.00000 - 43 Torsion 1 6 2 7 98.59586 -0.00001 - 44 Torsion 1 6 4 5 -98.80054 -0.00000 - 45 Torsion 1 7 2 6 -91.02954 0.00001 - 46 Torsion 2 1 4 5 105.54005 0.00000 - 47 Torsion 2 1 4 6 -16.43968 0.00000 - 48 Torsion 2 1 5 4 -78.61460 0.00001 - 49 Torsion 2 1 6 8 -145.76199 0.00000 - 50 Torsion 2 1 6 4 157.15813 0.00000 - 51 Torsion 2 6 8 3 -2.21767 -0.00000 - 52 Torsion 2 6 1 4 -157.15813 -0.00000 - 53 Torsion 2 6 1 5 -122.95226 -0.00000 - 54 Torsion 2 6 1 7 -34.27520 -0.00000 - 55 Torsion 2 6 4 5 -82.18824 -0.00000 - 56 Torsion 2 7 1 4 78.65558 -0.00001 - 57 Torsion 2 7 1 5 114.64402 -0.00001 - 58 Torsion 2 7 1 6 40.15445 -0.00000 - 59 Torsion 3 8 6 4 -178.29468 0.00000 - 60 Torsion 4 1 2 6 16.42826 -0.00000 - 61 Torsion 4 1 2 7 -105.50714 -0.00000 - 62 Torsion 4 1 6 8 57.07987 0.00000 - 63 Torsion 4 5 1 6 -40.11766 0.00000 - 64 Torsion 4 5 1 7 -114.68935 -0.00000 - 65 Torsion 4 6 1 5 34.20587 -0.00000 - 66 Torsion 4 6 1 7 122.88293 -0.00000 - 67 Torsion 4 6 2 7 81.98616 -0.00001 - 68 Torsion 5 1 2 6 54.97190 -0.00000 - 69 Torsion 5 1 2 7 -66.96350 -0.00001 - 70 Torsion 5 1 4 6 -121.97973 -0.00000 - 71 Torsion 5 1 6 8 91.28574 0.00000 - 72 Torsion 5 4 1 6 121.97973 0.00000 - 73 Torsion 5 4 1 7 66.91249 -0.00000 - 74 Torsion 5 4 6 8 95.48321 -0.00001 - 75 Torsion 6 1 2 7 -121.93540 -0.00000 - 76 Torsion 6 2 1 7 121.93540 0.00000 - 77 Torsion 6 4 1 7 -55.06724 -0.00000 - 78 Torsion 7 1 6 8 179.96280 0.00000 - 79 Torsion 7 2 6 8 -94.76024 -0.00001 + 9 Stretch 4 5 1.86485 -0.00000 + 10 Stretch 4 6 1.90222 -0.00001 + 11 Stretch 6 8 2.14685 -0.00001 + 12 Bend 1 2 6 85.82469 -0.00000 + 13 Bend 1 2 7 99.49384 -0.00001 + 14 Bend 1 4 5 99.64203 0.00000 + 15 Bend 1 4 6 85.87591 0.00000 + 16 Bend 1 5 4 40.90214 0.00000 + 17 Bend 1 6 8 165.88265 0.00000 + 18 Bend 1 6 2 47.38138 0.00000 + 19 Bend 1 6 4 47.37162 0.00000 + 20 Bend 1 7 2 40.96884 0.00000 + 21 Bend 2 1 4 91.15791 -0.00001 + 22 Bend 2 1 5 100.70219 -0.00000 + 23 Bend 2 1 6 46.79393 -0.00000 + 24 Bend 2 1 7 39.53731 0.00001 + 25 Bend 2 6 8 143.61187 -0.00000 + 26 Bend 2 6 4 92.31468 0.00000 + 27 Bend 3 8 6 79.52947 -0.00001 + 28 Bend 4 1 5 39.45584 -0.00000 + 29 Bend 4 1 6 46.75247 -0.00001 + 30 Bend 4 1 7 100.69757 -0.00000 + 31 Bend 4 6 8 124.00829 0.00000 + 32 Bend 5 1 6 73.50576 -0.00001 + 33 Bend 5 1 7 84.16423 -0.00000 + 34 Bend 5 4 6 122.18876 0.00000 + 35 Bend 6 1 7 73.58402 0.00000 + 36 Bend 6 2 7 122.15537 0.00000 + 37 Torsion 1 2 6 8 166.61900 0.00000 + 38 Torsion 1 2 6 4 -16.61217 -0.00000 + 39 Torsion 1 4 6 8 -165.69697 -0.00000 + 40 Torsion 1 4 6 2 16.61485 0.00000 + 41 Torsion 1 5 4 6 91.18865 0.00001 + 42 Torsion 1 6 8 3 133.52602 -0.00000 + 43 Torsion 1 6 2 7 98.59519 -0.00001 + 44 Torsion 1 6 4 5 -98.80308 -0.00000 + 45 Torsion 1 7 2 6 -91.02768 0.00001 + 46 Torsion 2 1 4 5 105.52907 0.00000 + 47 Torsion 2 1 4 6 -16.44237 0.00000 + 48 Torsion 2 1 5 4 -78.62303 0.00001 + 49 Torsion 2 1 6 8 -145.74416 0.00000 + 50 Torsion 2 1 6 4 157.15442 0.00000 + 51 Torsion 2 6 8 3 -2.19005 -0.00000 + 52 Torsion 2 6 1 4 -157.15442 -0.00000 + 53 Torsion 2 6 1 5 -122.94463 -0.00000 + 54 Torsion 2 6 1 7 -34.28030 -0.00000 + 55 Torsion 2 6 4 5 -82.18823 -0.00000 + 56 Torsion 2 7 1 4 78.66448 -0.00001 + 57 Torsion 2 7 1 5 114.64936 -0.00001 + 58 Torsion 2 7 1 6 40.15983 -0.00000 + 59 Torsion 3 8 6 4 -178.29442 0.00000 + 60 Torsion 4 1 2 6 16.43088 -0.00000 + 61 Torsion 4 1 2 7 -105.49593 -0.00000 + 62 Torsion 4 1 6 8 57.10142 0.00000 + 63 Torsion 4 5 1 6 -40.12298 0.00000 + 64 Torsion 4 5 1 7 -114.69604 -0.00000 + 65 Torsion 4 6 1 5 34.20979 -0.00000 + 66 Torsion 4 6 1 7 122.87412 -0.00000 + 67 Torsion 4 6 2 7 81.98302 -0.00001 + 68 Torsion 5 1 2 6 54.97547 -0.00000 + 69 Torsion 5 1 2 7 -66.95133 -0.00001 + 70 Torsion 5 1 4 6 -121.97144 -0.00000 + 71 Torsion 5 1 6 8 91.31121 0.00000 + 72 Torsion 5 4 1 6 121.97144 0.00000 + 73 Torsion 5 4 1 7 66.89895 -0.00000 + 74 Torsion 5 4 6 8 95.49995 -0.00001 + 75 Torsion 6 1 2 7 -121.92680 -0.00000 + 76 Torsion 6 2 1 7 121.92680 0.00000 + 77 Torsion 6 4 1 7 -55.07249 -0.00000 + 78 Torsion 7 1 6 8 179.97555 0.00000 + 79 Torsion 7 2 6 8 -94.78581 -0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10185,33 +10185,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 337.0 - Time prior to 1st pass: 337.0 + Time after variat. SCF: 182.4 + Time prior to 1st pass: 182.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343319759 -5.19D+01 1.18D-05 4.11D-08 338.0 - 9.19D-06 4.37D-08 - d= 0,ls=0.0,diis 2 -31.9343320051 -2.91D-08 3.72D-06 5.95D-09 338.9 - 2.11D-06 5.42D-09 - d= 0,ls=0.0,diis 3 -31.9343320087 -3.60D-09 2.39D-06 2.76D-09 339.7 - 8.85D-07 2.38D-09 + d= 0,ls=0.0,diis 1 -31.9343330058 -5.19D+01 1.17D-05 4.18D-08 182.9 + 9.02D-06 4.40D-08 + d= 0,ls=0.0,diis 2 -31.9343330345 -2.87D-08 3.87D-06 6.09D-09 183.4 + 2.11D-06 5.52D-09 + d= 0,ls=0.0,diis 3 -31.9343330381 -3.61D-09 2.53D-06 2.87D-09 183.9 + 8.98D-07 2.45D-09 - Total DFT energy = -31.934332008671 - One electron energy = -78.891755484668 - Coulomb energy = 35.356574813268 - Exchange-Corr. energy = -8.392585377673 - Nuclear repulsion energy = 19.993434040402 + Total DFT energy = -31.934333038100 + One electron energy = -78.892445990033 + Coulomb energy = 35.356917480103 + Exchange-Corr. energy = -8.392596094678 + Nuclear repulsion energy = 19.993791566509 - Numeric. integr. density = 15.000000639055 + Numeric. integr. density = 15.000000623512 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -10221,8 +10221,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.2D-07 hess= 5.7D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-2.1D-07 hess= 5.7D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10244,14 +10244,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10704782 0.96649305 1.40977922 - 2 h 1.0000 -1.36784175 0.15668509 0.48118044 - 3 h 1.0000 -0.81793263 -3.17975463 -0.62578580 - 4 h 1.0000 1.35269100 -0.20864871 0.53821501 - 5 li 3.0000 2.11085478 0.98631610 -0.67625742 - 6 li 3.0000 -0.16563390 -1.26983983 0.10282654 - 7 li 3.0000 -1.73076144 1.50391279 -0.75678455 - 8 h 1.0000 -0.05085092 -3.29114194 -0.61072416 + 1 li 3.0000 0.10702243 0.96630578 1.40994552 + 2 h 1.0000 -1.36785950 0.15668063 0.48118709 + 3 h 1.0000 -0.81786679 -3.17971383 -0.62583522 + 4 h 1.0000 1.35263836 -0.20867779 0.53817343 + 5 li 3.0000 2.11061149 0.98637102 -0.67636960 + 6 li 3.0000 -0.16568552 -1.26981759 0.10266666 + 7 li 3.0000 -1.73048343 1.50402589 -0.75683939 + 8 h 1.0000 -0.05080408 -3.29115219 -0.61047919 Atomic Mass ----------- @@ -10260,13 +10260,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9934340404 + Effective nuclear repulsion energy (a.u.) 19.9937915665 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1522882585 0.0714054372 0.0407744001 + 0.1521284479 0.0714167682 0.0401673805 NWChem DFT Module @@ -10277,7 +10277,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332008671 + Total DFT energy = -31.934333038100 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -10287,20 +10287,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.202291 1.826407 2.664096 0.000003 0.000019 0.000010 - 2 h -2.584846 0.296092 0.909299 -0.000028 -0.000027 -0.000021 - 3 h -1.545669 -6.008865 -1.182564 -0.000116 0.000034 -0.000003 - 4 h 2.556215 -0.394289 1.017079 -0.000002 0.000010 -0.000025 - 5 li 3.988937 1.863867 -1.277941 0.000003 -0.000011 0.000016 - 6 li -0.313003 -2.399649 0.194314 0.000025 -0.000010 0.000006 - 7 li -3.270665 2.841983 -1.430115 0.000007 0.000007 0.000017 - 8 h -0.096094 -6.219356 -1.154101 0.000108 -0.000022 -0.000000 + 1 li 0.202243 1.826053 2.664411 0.000004 0.000020 0.000011 + 2 h -2.584880 0.296083 0.909312 -0.000028 -0.000029 -0.000021 + 3 h -1.545544 -6.008788 -1.182657 -0.000112 0.000034 -0.000003 + 4 h 2.556116 -0.394344 1.017000 -0.000003 0.000010 -0.000025 + 5 li 3.988477 1.863971 -1.278153 0.000003 -0.000011 0.000016 + 6 li -0.313100 -2.399607 0.194012 0.000025 -0.000009 0.000005 + 7 li -3.270140 2.842197 -1.430219 0.000007 0.000008 0.000017 + 8 h -0.096006 -6.219376 -1.153638 0.000104 -0.000022 0.000000 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 42 -31.93433201 -1.6D-07 0.00012 0.00001 0.00066 0.00158 342.3 +@ 42 -31.93433304 -1.6D-07 0.00012 0.00001 0.00066 0.00150 185.2 @@ -10312,85 +10312,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92182 0.00001 - 2 Stretch 1 4 1.92151 0.00000 - 3 Stretch 1 5 2.89261 -0.00000 - 4 Stretch 1 6 2.60455 0.00000 - 5 Stretch 1 7 2.89143 -0.00000 - 6 Stretch 2 6 1.90353 0.00000 - 7 Stretch 2 7 1.86529 -0.00000 + 1 Stretch 1 2 1.92181 0.00001 + 2 Stretch 1 4 1.92149 0.00000 + 3 Stretch 1 5 2.89266 -0.00000 + 4 Stretch 1 6 2.60453 0.00000 + 5 Stretch 1 7 2.89146 -0.00000 + 6 Stretch 2 6 1.90352 0.00000 + 7 Stretch 2 7 1.86535 -0.00000 8 Stretch 3 8 0.77527 0.00012 - 9 Stretch 4 5 1.86486 -0.00001 + 9 Stretch 4 5 1.86488 -0.00001 10 Stretch 4 6 1.90289 0.00000 - 11 Stretch 6 8 2.14662 -0.00001 - 12 Bend 1 2 6 85.82119 -0.00000 - 13 Bend 1 2 7 99.53551 -0.00000 - 14 Bend 1 4 5 99.61701 0.00000 - 15 Bend 1 4 6 85.84742 -0.00000 - 16 Bend 1 5 4 40.91571 0.00000 - 17 Bend 1 6 8 165.85991 0.00000 - 18 Bend 1 6 2 47.38405 0.00000 - 19 Bend 1 6 4 47.37622 0.00000 - 20 Bend 1 7 2 40.95581 0.00000 - 21 Bend 2 1 4 91.18258 -0.00000 - 22 Bend 2 1 5 100.72331 -0.00000 - 23 Bend 2 1 6 46.79476 -0.00000 - 24 Bend 2 1 7 39.50869 -0.00000 - 25 Bend 2 6 8 143.65859 -0.00001 - 26 Bend 2 6 4 92.32263 0.00000 - 27 Bend 3 8 6 79.52912 -0.00001 - 28 Bend 4 1 5 39.46728 -0.00000 - 29 Bend 4 1 6 46.77635 -0.00000 - 30 Bend 4 1 7 100.70998 -0.00000 - 31 Bend 4 6 8 123.95254 0.00000 - 32 Bend 5 1 6 73.53279 -0.00000 - 33 Bend 5 1 7 84.18376 0.00000 - 34 Bend 5 4 6 122.19007 0.00000 - 35 Bend 6 1 7 73.56344 -0.00000 - 36 Bend 6 2 7 122.15661 0.00000 - 37 Torsion 1 2 6 8 166.65040 0.00000 - 38 Torsion 1 2 6 4 -16.61020 -0.00000 - 39 Torsion 1 4 6 8 -165.71641 -0.00000 - 40 Torsion 1 4 6 2 16.61235 0.00000 + 11 Stretch 6 8 2.14652 -0.00001 + 12 Bend 1 2 6 85.82103 -0.00000 + 13 Bend 1 2 7 99.53465 -0.00000 + 14 Bend 1 4 5 99.61936 0.00000 + 15 Bend 1 4 6 85.84750 -0.00000 + 16 Bend 1 5 4 40.91396 0.00000 + 17 Bend 1 6 8 165.84313 0.00000 + 18 Bend 1 6 2 47.38417 0.00000 + 19 Bend 1 6 4 47.37590 0.00000 + 20 Bend 1 7 2 40.95529 0.00000 + 21 Bend 2 1 4 91.18199 -0.00000 + 22 Bend 2 1 5 100.71543 -0.00000 + 23 Bend 2 1 6 46.79480 -0.00000 + 24 Bend 2 1 7 39.51006 -0.00000 + 25 Bend 2 6 8 143.66423 -0.00001 + 26 Bend 2 6 4 92.32156 0.00000 + 27 Bend 3 8 6 79.52939 -0.00001 + 28 Bend 4 1 5 39.46668 -0.00000 + 29 Bend 4 1 6 46.77660 -0.00000 + 30 Bend 4 1 7 100.70156 -0.00000 + 31 Bend 4 6 8 123.94911 0.00000 + 32 Bend 5 1 6 73.52893 -0.00000 + 33 Bend 5 1 7 84.16871 0.00000 + 34 Bend 5 4 6 122.18135 0.00000 + 35 Bend 6 1 7 73.56033 -0.00000 + 36 Bend 6 2 7 122.14658 0.00000 + 37 Torsion 1 2 6 8 166.61979 0.00000 + 38 Torsion 1 2 6 4 -16.61305 -0.00000 + 39 Torsion 1 4 6 8 -165.69322 -0.00000 + 40 Torsion 1 4 6 2 16.61533 0.00000 41 Torsion 1 5 4 6 91.13899 0.00000 - 42 Torsion 1 6 8 3 133.77779 -0.00000 - 43 Torsion 1 6 2 7 98.64225 -0.00001 - 44 Torsion 1 6 4 5 -98.75571 -0.00000 - 45 Torsion 1 7 2 6 -91.05004 0.00001 - 46 Torsion 2 1 4 5 105.52838 0.00000 - 47 Torsion 2 1 4 6 -16.43946 -0.00000 - 48 Torsion 2 1 5 4 -78.64135 0.00000 - 49 Torsion 2 1 6 8 -145.93822 0.00000 - 50 Torsion 2 1 6 4 157.15911 -0.00000 - 51 Torsion 2 6 8 3 -2.15212 -0.00000 - 52 Torsion 2 6 1 4 -157.15911 0.00000 - 53 Torsion 2 6 1 5 -122.94378 -0.00000 - 54 Torsion 2 6 1 7 -34.26015 0.00000 - 55 Torsion 2 6 4 5 -82.14336 0.00000 - 56 Torsion 2 7 1 4 78.67642 -0.00000 - 57 Torsion 2 7 1 5 114.67761 -0.00000 - 58 Torsion 2 7 1 6 40.16482 -0.00000 - 59 Torsion 3 8 6 4 -178.22358 0.00000 - 60 Torsion 4 1 2 6 16.43436 0.00000 - 61 Torsion 4 1 2 7 -105.49394 -0.00000 - 62 Torsion 4 1 6 8 56.90267 0.00000 - 63 Torsion 4 5 1 6 -40.13706 0.00000 - 64 Torsion 4 5 1 7 -114.68256 0.00000 - 65 Torsion 4 6 1 5 34.21533 -0.00000 - 66 Torsion 4 6 1 7 122.89896 0.00000 - 67 Torsion 4 6 2 7 82.03205 -0.00001 - 68 Torsion 5 1 2 6 54.99338 -0.00000 - 69 Torsion 5 1 2 7 -66.93492 -0.00000 - 70 Torsion 5 1 4 6 -121.96784 -0.00000 - 71 Torsion 5 1 6 8 91.11800 -0.00000 - 72 Torsion 5 4 1 6 121.96784 0.00000 - 73 Torsion 5 4 1 7 66.92366 0.00000 - 74 Torsion 5 4 6 8 95.52788 -0.00000 - 75 Torsion 6 1 2 7 -121.92830 -0.00000 - 76 Torsion 6 2 1 7 121.92830 0.00000 - 77 Torsion 6 4 1 7 -55.04418 0.00000 - 78 Torsion 7 1 6 8 179.80163 0.00000 - 79 Torsion 7 2 6 8 -94.70735 -0.00000 + 42 Torsion 1 6 8 3 133.75954 -0.00000 + 43 Torsion 1 6 2 7 98.64092 -0.00001 + 44 Torsion 1 6 4 5 -98.75834 -0.00000 + 45 Torsion 1 7 2 6 -91.04751 0.00001 + 46 Torsion 2 1 4 5 105.51666 0.00000 + 47 Torsion 2 1 4 6 -16.44239 -0.00000 + 48 Torsion 2 1 5 4 -78.65018 0.00000 + 49 Torsion 2 1 6 8 -145.90124 0.00000 + 50 Torsion 2 1 6 4 157.15495 -0.00000 + 51 Torsion 2 6 8 3 -2.10988 -0.00000 + 52 Torsion 2 6 1 4 -157.15495 0.00000 + 53 Torsion 2 6 1 5 -122.93561 -0.00000 + 54 Torsion 2 6 1 7 -34.26625 0.00000 + 55 Torsion 2 6 4 5 -82.14302 0.00000 + 56 Torsion 2 7 1 4 78.68680 -0.00000 + 57 Torsion 2 7 1 5 114.68401 -0.00000 + 58 Torsion 2 7 1 6 40.17100 -0.00000 + 59 Torsion 3 8 6 4 -178.21496 0.00000 + 60 Torsion 4 1 2 6 16.43734 0.00000 + 61 Torsion 4 1 2 7 -105.48074 -0.00000 + 62 Torsion 4 1 6 8 56.94381 0.00000 + 63 Torsion 4 5 1 6 -40.14284 0.00000 + 64 Torsion 4 5 1 7 -114.68938 0.00000 + 65 Torsion 4 6 1 5 34.21934 -0.00000 + 66 Torsion 4 6 1 7 122.88870 -0.00000 + 67 Torsion 4 6 2 7 82.02786 -0.00001 + 68 Torsion 5 1 2 6 54.99718 -0.00000 + 69 Torsion 5 1 2 7 -66.92091 -0.00000 + 70 Torsion 5 1 4 6 -121.95905 -0.00000 + 71 Torsion 5 1 6 8 91.16315 -0.00000 + 72 Torsion 5 4 1 6 121.95905 0.00000 + 73 Torsion 5 4 1 7 66.90897 0.00000 + 74 Torsion 5 4 6 8 95.54844 -0.00000 + 75 Torsion 6 1 2 7 -121.91808 -0.00000 + 76 Torsion 6 2 1 7 121.91808 0.00000 + 77 Torsion 6 4 1 7 -55.05009 0.00000 + 78 Torsion 7 1 6 8 179.83251 0.00000 + 79 Torsion 7 2 6 8 -94.73929 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10407,33 +10407,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 342.4 - Time prior to 1st pass: 342.4 + Time after variat. SCF: 185.3 + Time prior to 1st pass: 185.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343320647 -5.19D+01 1.57D-05 7.76D-08 343.4 - 1.29D-05 8.56D-08 - d= 0,ls=0.0,diis 2 -31.9343321238 -5.90D-08 4.82D-06 4.68D-09 344.3 - 2.39D-06 4.04D-09 - d= 0,ls=0.0,diis 3 -31.9343321253 -1.56D-09 3.68D-06 3.04D-09 345.2 - 9.58D-07 2.41D-09 + d= 0,ls=0.0,diis 1 -31.9343330975 -5.19D+01 1.54D-05 7.44D-08 185.8 + 1.27D-05 8.22D-08 + d= 0,ls=0.0,diis 2 -31.9343331545 -5.70D-08 4.74D-06 4.65D-09 186.3 + 2.37D-06 4.03D-09 + d= 0,ls=0.0,diis 3 -31.9343331561 -1.64D-09 3.60D-06 2.97D-09 186.8 + 9.47D-07 2.36D-09 - Total DFT energy = -31.934332125343 - One electron energy = -78.891453650462 - Coulomb energy = 35.356431689237 - Exchange-Corr. energy = -8.392606435687 - Nuclear repulsion energy = 19.993296271570 + Total DFT energy = -31.934333156117 + One electron energy = -78.892146685647 + Coulomb energy = 35.356774961898 + Exchange-Corr. energy = -8.392615547909 + Nuclear repulsion energy = 19.993654115541 - Numeric. integr. density = 15.000000699998 + Numeric. integr. density = 15.000000685872 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -10443,8 +10443,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.7D-07 hess= 5.6D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-1.7D-07 hess= 5.5D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10466,14 +10466,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10744954 0.96656068 1.40941346 - 2 h 1.0000 -1.36800792 0.15779072 0.48125408 - 3 h 1.0000 -0.81721739 -3.18080303 -0.62533468 - 4 h 1.0000 1.35246163 -0.20940490 0.53818276 - 5 li 3.0000 2.11097064 0.98587388 -0.67613616 - 6 li 3.0000 -0.16708322 -1.26974613 0.10302618 - 7 li 3.0000 -1.73106243 1.50432819 -0.75658510 - 8 h 1.0000 -0.04993789 -3.29057749 -0.61137124 + 1 li 3.0000 0.10741967 0.96637132 1.40958854 + 2 h 1.0000 -1.36802599 0.15777247 0.48126667 + 3 h 1.0000 -0.81716634 -3.18072592 -0.62541933 + 4 h 1.0000 1.35242373 -0.20942200 0.53814174 + 5 li 3.0000 2.11071992 0.98594501 -0.67625617 + 6 li 3.0000 -0.16711748 -1.26973204 0.10287291 + 7 li 3.0000 -1.73077202 1.50441554 -0.75664925 + 8 h 1.0000 -0.04990852 -3.29060247 -0.61109583 Atomic Mass ----------- @@ -10482,13 +10482,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9932962716 + Effective nuclear repulsion energy (a.u.) 19.9936541155 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1476292286 0.0719138069 0.0413586097 + 0.1475368345 0.0718503813 0.0407450623 NWChem DFT Module @@ -10499,7 +10499,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332125343 + Total DFT energy = -31.934333156117 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -10509,20 +10509,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203050 1.826535 2.663405 0.000003 0.000009 0.000002 - 2 h -2.585160 0.298181 0.909438 -0.000023 -0.000001 -0.000030 - 3 h -1.544317 -6.010846 -1.181711 -0.000078 0.000023 -0.000003 - 4 h 2.555782 -0.395718 1.017018 0.000011 0.000006 -0.000017 - 5 li 3.989156 1.863031 -1.277712 0.000004 0.000000 0.000016 - 6 li -0.315741 -2.399472 0.194691 0.000005 -0.000010 0.000007 - 7 li -3.271234 2.842768 -1.429739 0.000007 -0.000013 0.000027 - 8 h -0.094369 -6.218290 -1.155324 0.000071 -0.000014 -0.000001 + 1 li 0.202994 1.826177 2.663736 0.000003 0.000010 0.000002 + 2 h -2.585194 0.298147 0.909462 -0.000023 -0.000003 -0.000029 + 3 h -1.544220 -6.010700 -1.181871 -0.000078 0.000023 -0.000003 + 4 h 2.555710 -0.395750 1.016940 0.000011 0.000006 -0.000018 + 5 li 3.988682 1.863166 -1.277939 0.000004 0.000000 0.000016 + 6 li -0.315806 -2.399446 0.194402 0.000005 -0.000010 0.000007 + 7 li -3.270685 2.842933 -1.429860 0.000007 -0.000012 0.000026 + 8 h -0.094313 -6.218337 -1.154804 0.000071 -0.000014 -0.000001 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 43 -31.93433213 -1.2D-07 0.00008 0.00001 0.00111 0.00275 347.9 +@ 43 -31.93433316 -1.2D-07 0.00008 0.00001 0.00108 0.00271 188.1 ok @@ -10535,84 +10535,84 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.92160 0.00001 - 2 Stretch 1 4 1.92146 0.00000 - 3 Stretch 1 5 2.89206 -0.00000 - 4 Stretch 1 6 2.60444 0.00000 - 5 Stretch 1 7 2.89152 -0.00001 + 2 Stretch 1 4 1.92144 0.00000 + 3 Stretch 1 5 2.89212 -0.00000 + 4 Stretch 1 6 2.60443 0.00000 + 5 Stretch 1 7 2.89154 -0.00001 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86473 -0.00001 + 7 Stretch 2 7 1.86480 -0.00001 8 Stretch 3 8 0.77522 0.00008 - 9 Stretch 4 5 1.86510 -0.00000 + 9 Stretch 4 5 1.86512 -0.00000 10 Stretch 4 6 1.90334 0.00001 - 11 Stretch 6 8 2.14659 -0.00001 - 12 Bend 1 2 6 85.82472 -0.00000 - 13 Bend 1 2 7 99.56702 -0.00000 - 14 Bend 1 4 5 99.58456 0.00000 - 15 Bend 1 4 6 85.83205 -0.00000 - 16 Bend 1 5 4 40.92850 0.00000 - 17 Bend 1 6 8 165.82029 0.00000 - 18 Bend 1 6 2 47.38008 0.00000 - 19 Bend 1 6 4 47.37585 -0.00000 - 20 Bend 1 7 2 40.94417 0.00001 - 21 Bend 2 1 4 91.19861 0.00000 - 22 Bend 2 1 5 100.74393 0.00000 - 23 Bend 2 1 6 46.79520 -0.00000 - 24 Bend 2 1 7 39.48881 -0.00000 - 25 Bend 2 6 8 143.76468 -0.00000 - 26 Bend 2 6 4 92.31900 0.00000 - 27 Bend 3 8 6 79.55288 -0.00001 - 28 Bend 4 1 5 39.48694 -0.00000 - 29 Bend 4 1 6 46.79209 0.00000 - 30 Bend 4 1 7 100.72867 0.00000 - 31 Bend 4 6 8 123.84705 0.00000 - 32 Bend 5 1 6 73.56298 0.00000 - 33 Bend 5 1 7 84.20613 0.00000 - 34 Bend 5 4 6 122.19820 0.00000 - 35 Bend 6 1 7 73.55635 -0.00000 - 36 Bend 6 2 7 122.17409 0.00000 - 37 Torsion 1 2 6 8 166.73244 0.00000 - 38 Torsion 1 2 6 4 -16.60830 -0.00000 - 39 Torsion 1 4 6 8 -165.76755 -0.00000 - 40 Torsion 1 4 6 2 16.60946 0.00000 - 41 Torsion 1 5 4 6 91.10154 -0.00000 - 42 Torsion 1 6 8 3 134.07737 0.00000 - 43 Torsion 1 6 2 7 98.68208 -0.00000 - 44 Torsion 1 6 4 5 -98.70793 0.00000 - 45 Torsion 1 7 2 6 -91.07733 0.00000 - 46 Torsion 2 1 4 5 105.53513 0.00000 - 47 Torsion 2 1 4 6 -16.43795 -0.00000 - 48 Torsion 2 1 5 4 -78.64980 0.00000 - 49 Torsion 2 1 6 8 -146.37296 0.00000 - 50 Torsion 2 1 6 4 157.16159 -0.00000 - 51 Torsion 2 6 8 3 -2.33966 -0.00000 - 52 Torsion 2 6 1 4 -157.16159 0.00000 - 53 Torsion 2 6 1 5 -122.93832 -0.00000 - 54 Torsion 2 6 1 7 -34.23715 0.00000 - 55 Torsion 2 6 4 5 -82.09847 0.00000 - 56 Torsion 2 7 1 4 78.67008 0.00000 - 57 Torsion 2 7 1 5 114.69524 0.00000 - 58 Torsion 2 7 1 6 40.15701 -0.00000 - 59 Torsion 3 8 6 4 -178.31949 0.00000 - 60 Torsion 4 1 2 6 16.43709 0.00000 - 61 Torsion 4 1 2 7 -105.51007 0.00000 - 62 Torsion 4 1 6 8 56.46545 0.00000 - 63 Torsion 4 5 1 6 -40.13926 -0.00000 - 64 Torsion 4 5 1 7 -114.67042 0.00000 - 65 Torsion 4 6 1 5 34.22328 -0.00000 - 66 Torsion 4 6 1 7 122.92444 0.00000 - 67 Torsion 4 6 2 7 82.07378 -0.00000 - 68 Torsion 5 1 2 6 55.01675 -0.00000 - 69 Torsion 5 1 2 7 -66.93041 -0.00000 - 70 Torsion 5 1 4 6 -121.97308 -0.00000 - 71 Torsion 5 1 6 8 90.68873 -0.00000 - 72 Torsion 5 4 1 6 121.97308 0.00000 - 73 Torsion 5 4 1 7 66.95041 0.00001 - 74 Torsion 5 4 6 8 95.52452 -0.00000 - 75 Torsion 6 1 2 7 -121.94716 -0.00000 - 76 Torsion 6 2 1 7 121.94716 0.00000 - 77 Torsion 6 4 1 7 -55.02266 0.00000 - 78 Torsion 7 1 6 8 179.38989 0.00000 - 79 Torsion 7 2 6 8 -94.58548 -0.00000 + 11 Stretch 6 8 2.14649 -0.00001 + 12 Bend 1 2 6 85.82444 -0.00000 + 13 Bend 1 2 7 99.56601 -0.00000 + 14 Bend 1 4 5 99.58714 0.00000 + 15 Bend 1 4 6 85.83187 -0.00000 + 16 Bend 1 5 4 40.92674 0.00000 + 17 Bend 1 6 8 165.80402 0.00000 + 18 Bend 1 6 2 47.38020 0.00000 + 19 Bend 1 6 4 47.37566 -0.00000 + 20 Bend 1 7 2 40.94379 0.00001 + 21 Bend 2 1 4 91.19818 0.00000 + 22 Bend 2 1 5 100.73579 0.00000 + 23 Bend 2 1 6 46.79535 -0.00000 + 24 Bend 2 1 7 39.49021 -0.00000 + 25 Bend 2 6 8 143.76898 -0.00000 + 26 Bend 2 6 4 92.31796 0.00000 + 27 Bend 3 8 6 79.55217 -0.00001 + 28 Bend 4 1 5 39.48611 -0.00000 + 29 Bend 4 1 6 46.79248 0.00000 + 30 Bend 4 1 7 100.71964 -0.00000 + 31 Bend 4 6 8 123.84499 0.00000 + 32 Bend 5 1 6 73.55896 0.00000 + 33 Bend 5 1 7 84.19025 0.00000 + 34 Bend 5 4 6 122.18928 0.00000 + 35 Bend 6 1 7 73.55300 -0.00000 + 36 Bend 6 2 7 122.16322 0.00000 + 37 Torsion 1 2 6 8 166.70041 0.00000 + 38 Torsion 1 2 6 4 -16.61147 -0.00000 + 39 Torsion 1 4 6 8 -165.74347 -0.00000 + 40 Torsion 1 4 6 2 16.61271 0.00000 + 41 Torsion 1 5 4 6 91.10135 -0.00000 + 42 Torsion 1 6 8 3 134.05862 0.00000 + 43 Torsion 1 6 2 7 98.68046 -0.00000 + 44 Torsion 1 6 4 5 -98.71067 0.00000 + 45 Torsion 1 7 2 6 -91.07440 0.00000 + 46 Torsion 2 1 4 5 105.52287 0.00000 + 47 Torsion 2 1 4 6 -16.44118 -0.00000 + 48 Torsion 2 1 5 4 -78.65913 0.00000 + 49 Torsion 2 1 6 8 -146.32939 0.00000 + 50 Torsion 2 1 6 4 157.15703 -0.00000 + 51 Torsion 2 6 8 3 -2.29036 -0.00000 + 52 Torsion 2 6 1 4 -157.15703 0.00000 + 53 Torsion 2 6 1 5 -122.92980 -0.00000 + 54 Torsion 2 6 1 7 -34.24369 0.00000 + 55 Torsion 2 6 4 5 -82.09795 0.00000 + 56 Torsion 2 7 1 4 78.68151 0.00000 + 57 Torsion 2 7 1 5 114.70234 -0.00000 + 58 Torsion 2 7 1 6 40.16380 -0.00000 + 59 Torsion 3 8 6 4 -178.30504 0.00000 + 60 Torsion 4 1 2 6 16.44038 0.00000 + 61 Torsion 4 1 2 7 -105.49569 0.00000 + 62 Torsion 4 1 6 8 56.51357 0.00000 + 63 Torsion 4 5 1 6 -40.14531 -0.00000 + 64 Torsion 4 5 1 7 -114.67748 0.00000 + 65 Torsion 4 6 1 5 34.22723 -0.00000 + 66 Torsion 4 6 1 7 122.91335 0.00000 + 67 Torsion 4 6 2 7 82.06900 -0.00000 + 68 Torsion 5 1 2 6 55.02073 -0.00000 + 69 Torsion 5 1 2 7 -66.91534 -0.00000 + 70 Torsion 5 1 4 6 -121.96405 -0.00000 + 71 Torsion 5 1 6 8 90.74081 -0.00000 + 72 Torsion 5 4 1 6 121.96405 0.00000 + 73 Torsion 5 4 1 7 66.93498 0.00001 + 74 Torsion 5 4 6 8 95.54586 -0.00000 + 75 Torsion 6 1 2 7 -121.93607 -0.00000 + 76 Torsion 6 2 1 7 121.93607 0.00000 + 77 Torsion 6 4 1 7 -55.02907 0.00000 + 78 Torsion 7 1 6 8 179.42692 0.00000 + 79 Torsion 7 2 6 8 -94.61912 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10629,33 +10629,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 348.0 - Time prior to 1st pass: 348.0 + Time after variat. SCF: 188.2 + Time prior to 1st pass: 188.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25920906 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343331312 -5.19D+01 1.47D-05 9.10D-08 349.0 - 1.28D-05 9.67D-08 - d= 0,ls=0.0,diis 2 -31.9343331958 -6.47D-08 3.94D-06 1.96D-09 349.9 - 1.74D-06 1.36D-09 - d= 0,ls=0.0,diis 3 -31.9343331961 -2.87D-10 3.08D-06 1.31D-09 350.8 - 5.99D-07 7.37D-10 + d= 0,ls=0.0,diis 1 -31.9343331402 -5.19D+01 1.60D-05 9.54D-08 188.7 + 1.32D-05 1.03D-07 + d= 0,ls=0.0,diis 2 -31.9343332089 -6.87D-08 4.25D-06 2.15D-09 189.2 + 1.86D-06 1.52D-09 + d= 0,ls=0.0,diis 3 -31.9343332090 -6.49D-11 3.44D-06 1.63D-09 189.7 + 6.79D-07 9.26D-10 - Total DFT energy = -31.934333196120 - One electron energy = -78.890304208216 - Coulomb energy = 35.355941219896 - Exchange-Corr. energy = -8.392641395662 - Nuclear repulsion energy = 19.992671187862 + Total DFT energy = -31.934333208954 + One electron energy = -78.890936340432 + Coulomb energy = 35.356251304198 + Exchange-Corr. energy = -8.392645738227 + Nuclear repulsion energy = 19.992997565507 - Numeric. integr. density = 15.000000733559 + Numeric. integr. density = 15.000000713177 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -10665,7 +10665,7 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-9.6D-08 hess=-9.7D-07 energy= -31.934333 mode=accept + step= 1.00 grad=-1.0D-07 hess= 4.8D-08 energy= -31.934333 mode=accept new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10688,14 +10688,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10772669 0.96675981 1.40904276 - 2 h 1.0000 -1.36818820 0.15889726 0.48124771 - 3 h 1.0000 -0.81633964 -3.18233871 -0.62453107 - 4 h 1.0000 1.35187562 -0.21014299 0.53816522 - 5 li 3.0000 2.11104328 0.98521352 -0.67610076 - 6 li 3.0000 -0.16842587 -1.26965507 0.10321476 - 7 li 3.0000 -1.73127697 1.50543507 -0.75621702 - 8 h 1.0000 -0.04884195 -3.29014697 -0.61237231 + 1 li 3.0000 0.10770790 0.96658067 1.40920542 + 2 h 1.0000 -1.36821587 0.15893196 0.48126526 + 3 h 1.0000 -0.81625934 -3.18230572 -0.62460171 + 4 h 1.0000 1.35182686 -0.21018540 0.53812989 + 5 li 3.0000 2.11079004 0.98525801 -0.67622514 + 6 li 3.0000 -0.16851155 -1.26964457 0.10308362 + 7 li 3.0000 -1.73099393 1.50554602 -0.75627353 + 8 h 1.0000 -0.04877114 -3.29015905 -0.61213451 Atomic Mass ----------- @@ -10704,13 +10704,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9926711879 + Effective nuclear repulsion energy (a.u.) 19.9929975655 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1430659066 0.0746981701 0.0421952583 + 0.1427837067 0.0746482819 0.0416306802 NWChem DFT Module @@ -10721,7 +10721,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934333196120 + Total DFT energy = -31.934333208954 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -10731,20 +10731,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203574 1.826911 2.662705 0.000002 0.000005 -0.000008 - 2 h -2.585501 0.300272 0.909426 -0.000013 0.000012 -0.000033 - 3 h -1.542658 -6.013748 -1.180193 -0.000018 0.000005 -0.000004 - 4 h 2.554674 -0.397113 1.016985 0.000007 -0.000002 -0.000008 - 5 li 3.989293 1.861784 -1.277645 0.000006 0.000010 0.000013 - 6 li -0.318279 -2.399300 0.195048 -0.000000 -0.000006 0.000010 - 7 li -3.271639 2.844860 -1.429043 0.000005 -0.000020 0.000032 - 8 h -0.092298 -6.217476 -1.157216 0.000011 -0.000005 -0.000004 + 1 li 0.203538 1.826573 2.663012 0.000002 0.000004 -0.000008 + 2 h -2.585553 0.300338 0.909459 -0.000013 0.000012 -0.000032 + 3 h -1.542506 -6.013686 -1.180326 -0.000019 0.000006 -0.000004 + 4 h 2.554582 -0.397193 1.016918 0.000007 -0.000002 -0.000007 + 5 li 3.988815 1.861868 -1.277880 0.000006 0.000011 0.000012 + 6 li -0.318441 -2.399280 0.194800 -0.000001 -0.000007 0.000010 + 7 li -3.271104 2.845069 -1.429150 0.000006 -0.000019 0.000032 + 8 h -0.092164 -6.217499 -1.156766 0.000013 -0.000004 -0.000003 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 44 -31.93433320 -1.1D-06 0.00002 0.00000 0.00135 0.00290 353.5 +@ 44 -31.93433321 -5.3D-08 0.00002 0.00000 0.00140 0.00299 191.1 ok @@ -10756,85 +10756,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92140 0.00001 - 2 Stretch 1 4 1.92131 -0.00000 - 3 Stretch 1 5 2.89162 -0.00000 - 4 Stretch 1 6 2.60442 0.00000 - 5 Stretch 1 7 2.89145 -0.00001 - 6 Stretch 2 6 1.90344 0.00000 - 7 Stretch 2 7 1.86449 -0.00002 + 1 Stretch 1 2 1.92139 0.00000 + 2 Stretch 1 4 1.92130 -0.00000 + 3 Stretch 1 5 2.89166 -0.00000 + 4 Stretch 1 6 2.60441 0.00000 + 5 Stretch 1 7 2.89147 -0.00001 + 6 Stretch 2 6 1.90346 0.00000 + 7 Stretch 2 7 1.86453 -0.00002 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86538 0.00000 - 10 Stretch 4 6 1.90343 0.00001 - 11 Stretch 6 8 2.14680 0.00000 - 12 Bend 1 2 6 85.83010 -0.00000 - 13 Bend 1 2 7 99.57969 -0.00000 - 14 Bend 1 4 5 99.55915 -0.00000 - 15 Bend 1 4 6 85.83281 -0.00000 - 16 Bend 1 5 4 40.93602 -0.00000 - 17 Bend 1 6 8 165.78899 0.00000 - 18 Bend 1 6 2 47.37421 0.00000 - 19 Bend 1 6 4 47.37160 -0.00000 - 20 Bend 1 7 2 40.93821 0.00001 - 21 Bend 2 1 4 91.20272 0.00000 - 22 Bend 2 1 5 100.75766 0.00000 - 23 Bend 2 1 6 46.79569 -0.00000 - 24 Bend 2 1 7 39.48210 -0.00000 - 25 Bend 2 6 8 143.86824 -0.00000 - 26 Bend 2 6 4 92.30958 0.00000 - 27 Bend 3 8 6 79.58202 -0.00000 - 28 Bend 4 1 5 39.50483 0.00000 - 29 Bend 4 1 6 46.79559 0.00000 - 30 Bend 4 1 7 100.75082 0.00000 - 31 Bend 4 6 8 123.74921 0.00000 - 32 Bend 5 1 6 73.58382 0.00000 - 33 Bend 5 1 7 84.22903 0.00000 - 34 Bend 5 4 6 122.20884 0.00000 - 35 Bend 6 1 7 73.56495 -0.00000 - 36 Bend 6 2 7 122.20508 0.00000 - 37 Torsion 1 2 6 8 166.82903 0.00000 - 38 Torsion 1 2 6 4 -16.60604 -0.00000 - 39 Torsion 1 4 6 8 -165.82851 -0.00000 - 40 Torsion 1 4 6 2 16.60676 0.00000 - 41 Torsion 1 5 4 6 91.08828 -0.00000 - 42 Torsion 1 6 8 3 134.32838 0.00000 - 43 Torsion 1 6 2 7 98.70111 -0.00000 - 44 Torsion 1 6 4 5 -98.67861 0.00000 - 45 Torsion 1 7 2 6 -91.09737 0.00000 - 46 Torsion 2 1 4 5 105.54635 0.00000 - 47 Torsion 2 1 4 6 -16.43714 -0.00000 - 48 Torsion 2 1 5 4 -78.64681 -0.00000 - 49 Torsion 2 1 6 8 -146.81910 -0.00000 - 50 Torsion 2 1 6 4 157.16298 -0.00000 - 51 Torsion 2 6 8 3 -2.59834 -0.00000 - 52 Torsion 2 6 1 4 -157.16298 0.00000 - 53 Torsion 2 6 1 5 -122.93354 -0.00000 - 54 Torsion 2 6 1 7 -34.21609 0.00000 - 55 Torsion 2 6 4 5 -82.07185 0.00000 - 56 Torsion 2 7 1 4 78.64560 0.00000 - 57 Torsion 2 7 1 5 114.69154 0.00000 - 58 Torsion 2 7 1 6 40.13815 -0.00000 - 59 Torsion 3 8 6 4 -178.46931 0.00000 - 60 Torsion 4 1 2 6 16.43711 0.00000 - 61 Torsion 4 1 2 7 -105.54255 -0.00000 - 62 Torsion 4 1 6 8 56.01792 0.00000 - 63 Torsion 4 5 1 6 -40.13137 -0.00000 - 64 Torsion 4 5 1 7 -114.66464 0.00000 - 65 Torsion 4 6 1 5 34.22944 -0.00000 - 66 Torsion 4 6 1 7 122.94689 0.00000 - 67 Torsion 4 6 2 7 82.09507 -0.00000 - 68 Torsion 5 1 2 6 55.03368 0.00000 - 69 Torsion 5 1 2 7 -66.94598 -0.00000 - 70 Torsion 5 1 4 6 -121.98349 -0.00000 - 71 Torsion 5 1 6 8 90.24736 -0.00000 - 72 Torsion 5 4 1 6 121.98349 0.00000 - 73 Torsion 5 4 1 7 66.97198 0.00001 - 74 Torsion 5 4 6 8 95.49289 0.00000 - 75 Torsion 6 1 2 7 -121.97966 -0.00000 - 76 Torsion 6 2 1 7 121.97966 0.00000 - 77 Torsion 6 4 1 7 -55.01151 0.00000 - 78 Torsion 7 1 6 8 178.96481 0.00000 - 79 Torsion 7 2 6 8 -94.46986 0.00000 + 9 Stretch 4 5 1.86541 0.00000 + 10 Stretch 4 6 1.90346 0.00001 + 11 Stretch 6 8 2.14671 -0.00000 + 12 Bend 1 2 6 85.82981 -0.00000 + 13 Bend 1 2 7 99.57984 -0.00000 + 14 Bend 1 4 5 99.56071 -0.00000 + 15 Bend 1 4 6 85.83223 -0.00000 + 16 Bend 1 5 4 40.93466 -0.00000 + 17 Bend 1 6 8 165.77216 0.00000 + 18 Bend 1 6 2 47.37397 0.00000 + 19 Bend 1 6 4 47.37132 -0.00000 + 20 Bend 1 7 2 40.93740 0.00001 + 21 Bend 2 1 4 91.20303 0.00000 + 22 Bend 2 1 5 100.75000 0.00000 + 23 Bend 2 1 6 46.79622 -0.00000 + 24 Bend 2 1 7 39.48276 -0.00000 + 25 Bend 2 6 8 143.87662 -0.00000 + 26 Bend 2 6 4 92.30804 0.00000 + 27 Bend 3 8 6 79.58172 -0.00000 + 28 Bend 4 1 5 39.50463 0.00000 + 29 Bend 4 1 6 46.79645 0.00000 + 30 Bend 4 1 7 100.74258 0.00000 + 31 Bend 4 6 8 123.74339 0.00000 + 32 Bend 5 1 6 73.58069 0.00000 + 33 Bend 5 1 7 84.21375 0.00000 + 34 Bend 5 4 6 122.20003 0.00000 + 35 Bend 6 1 7 73.56175 -0.00000 + 36 Bend 6 2 7 122.19517 0.00000 + 37 Torsion 1 2 6 8 166.80196 0.00000 + 38 Torsion 1 2 6 4 -16.60945 -0.00000 + 39 Torsion 1 4 6 8 -165.80767 -0.00000 + 40 Torsion 1 4 6 2 16.61018 0.00000 + 41 Torsion 1 5 4 6 91.08699 -0.00000 + 42 Torsion 1 6 8 3 134.32248 0.00000 + 43 Torsion 1 6 2 7 98.70088 -0.00000 + 44 Torsion 1 6 4 5 -98.67990 0.00000 + 45 Torsion 1 7 2 6 -91.09533 0.00000 + 46 Torsion 2 1 4 5 105.53374 0.00000 + 47 Torsion 2 1 4 6 -16.44076 -0.00000 + 48 Torsion 2 1 5 4 -78.65700 -0.00000 + 49 Torsion 2 1 6 8 -146.79443 -0.00000 + 50 Torsion 2 1 6 4 157.15803 -0.00000 + 51 Torsion 2 6 8 3 -2.55842 -0.00000 + 52 Torsion 2 6 1 4 -157.15803 0.00000 + 53 Torsion 2 6 1 5 -122.92430 -0.00000 + 54 Torsion 2 6 1 7 -34.22156 0.00000 + 55 Torsion 2 6 4 5 -82.06972 0.00000 + 56 Torsion 2 7 1 4 78.65691 0.00000 + 57 Torsion 2 7 1 5 114.69913 0.00000 + 58 Torsion 2 7 1 6 40.14468 -0.00000 + 59 Torsion 3 8 6 4 -178.45812 0.00000 + 60 Torsion 4 1 2 6 16.44082 0.00000 + 61 Torsion 4 1 2 7 -105.52874 -0.00000 + 62 Torsion 4 1 6 8 56.04754 0.00000 + 63 Torsion 4 5 1 6 -40.13756 -0.00000 + 64 Torsion 4 5 1 7 -114.67181 0.00000 + 65 Torsion 4 6 1 5 34.23372 -0.00000 + 66 Torsion 4 6 1 7 122.93647 0.00000 + 67 Torsion 4 6 2 7 82.09143 -0.00000 + 68 Torsion 5 1 2 6 55.03884 0.00000 + 69 Torsion 5 1 2 7 -66.93072 0.00000 + 70 Torsion 5 1 4 6 -121.97450 -0.00000 + 71 Torsion 5 1 6 8 90.28127 -0.00000 + 72 Torsion 5 4 1 6 121.97450 0.00000 + 73 Torsion 5 4 1 7 66.95692 0.00001 + 74 Torsion 5 4 6 8 95.51243 0.00000 + 75 Torsion 6 1 2 7 -121.96956 -0.00000 + 76 Torsion 6 2 1 7 121.96956 0.00000 + 77 Torsion 6 4 1 7 -55.01758 0.00000 + 78 Torsion 7 1 6 8 178.98401 0.00000 + 79 Torsion 7 2 6 8 -94.49716 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10847,33 +10847,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 353.5 - Time prior to 1st pass: 353.6 + Time after variat. SCF: 191.2 + Time prior to 1st pass: 191.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25920906 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343332034 -5.19D+01 6.76D-06 2.19D-08 354.5 - 2.67D-06 2.22D-08 - d= 0,ls=0.0,diis 2 -31.9343332139 -1.05D-08 4.47D-06 6.43D-10 355.4 - 9.13D-07 3.51D-10 - d= 0,ls=0.0,diis 3 -31.9343332125 1.33D-09 3.00D-06 1.36D-09 356.3 - 5.07D-07 7.50D-10 + d= 0,ls=0.0,diis 1 -31.9343332198 -5.19D+01 4.62D-06 1.53D-08 191.7 + 2.90D-06 1.53D-08 + d= 0,ls=0.0,diis 2 -31.9343332274 -7.59D-09 3.90D-06 4.48D-10 192.2 + 7.86D-07 2.62D-10 - Total DFT energy = -31.934333212534 - One electron energy = -78.890310260015 - Coulomb energy = 35.355956926250 - Exchange-Corr. energy = -8.392658736796 - Nuclear repulsion energy = 19.992678858028 + Total DFT energy = -31.934333227380 + One electron energy = -78.890536666396 + Coulomb energy = 35.356038680411 + Exchange-Corr. energy = -8.392653572998 + Nuclear repulsion energy = 19.992818331603 - Numeric. integr. density = 15.000000721312 + Numeric. integr. density = 15.000000717438 - Total iterative time = 2.7s + Total iterative time = 1.0s @@ -10883,7 +10881,7 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.6D-08 hess= 1.0D-08 energy= -31.934333 mode=accept + step= 1.00 grad=-2.6D-08 hess= 7.1D-09 energy= -31.934333 mode=accept new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -10902,14 +10900,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10769388 0.96670138 1.40911602 - 2 h 1.0000 -1.36809526 0.15908989 0.48119774 - 3 h 1.0000 -0.81629152 -3.18286470 -0.62375920 - 4 h 1.0000 1.35172904 -0.21021956 0.53832853 - 5 li 3.0000 2.11087767 0.98517367 -0.67613234 - 6 li 3.0000 -0.16847140 -1.26962240 0.10317052 - 7 li 3.0000 -1.73115380 1.50568346 -0.75632134 - 8 h 1.0000 -0.04871565 -3.28991982 -0.61315064 + 1 li 3.0000 0.10770855 0.96662682 1.40920568 + 2 h 1.0000 -1.36818112 0.15921260 0.48127076 + 3 h 1.0000 -0.81609379 -3.18287778 -0.62405348 + 4 h 1.0000 1.35162505 -0.21030179 0.53826243 + 5 li 3.0000 2.11068314 0.98507613 -0.67627466 + 6 li 3.0000 -0.16868874 -1.26960154 0.10312475 + 7 li 3.0000 -1.73094711 1.50589475 -0.75629298 + 8 h 1.0000 -0.04853300 -3.29000728 -0.61279321 Atomic Mass ----------- @@ -10918,13 +10916,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9926788580 + Effective nuclear repulsion energy (a.u.) 19.9928183316 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1426094612 0.0753889880 0.0417912960 + 0.1418894042 0.0756159620 0.0415264635 NWChem DFT Module @@ -10935,7 +10933,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934333212534 + Total DFT energy = -31.934333227380 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -10945,20 +10943,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203512 1.826801 2.662843 0.000003 0.000004 -0.000010 - 2 h -2.585325 0.300636 0.909332 -0.000006 0.000013 -0.000029 - 3 h -1.542567 -6.014742 -1.178734 0.000010 -0.000002 -0.000004 - 4 h 2.554397 -0.397257 1.017293 -0.000001 -0.000006 -0.000002 - 5 li 3.988980 1.861708 -1.277705 0.000006 0.000013 0.000010 - 6 li -0.318365 -2.399238 0.194964 0.000003 -0.000006 0.000010 - 7 li -3.271406 2.845329 -1.429240 0.000003 -0.000016 0.000030 - 8 h -0.092059 -6.217047 -1.158687 -0.000018 -0.000001 -0.000005 + 1 li 0.203540 1.826660 2.663013 0.000002 0.000002 -0.000009 + 2 h -2.585487 0.300868 0.909470 -0.000007 0.000014 -0.000028 + 3 h -1.542194 -6.014767 -1.179290 0.000010 -0.000002 -0.000004 + 4 h 2.554201 -0.397413 1.017169 -0.000001 -0.000004 -0.000001 + 5 li 3.988613 1.861524 -1.277974 0.000006 0.000012 0.000009 + 6 li -0.318776 -2.399199 0.194878 0.000003 -0.000005 0.000009 + 7 li -3.271016 2.845728 -1.429186 0.000003 -0.000016 0.000029 + 8 h -0.091714 -6.217212 -1.158011 -0.000017 -0.000001 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 45 -31.93433321 -1.6D-08 0.00002 0.00000 0.00052 0.00147 358.9 +@ 45 -31.93433323 -1.8D-08 0.00002 0.00000 0.00048 0.00124 193.5 ok @@ -10972,84 +10970,88 @@ task dft frequencies ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.92126 0.00000 2 Stretch 1 4 1.92121 -0.00000 - 3 Stretch 1 5 2.89160 -0.00000 - 4 Stretch 1 6 2.60440 0.00000 - 5 Stretch 1 7 2.89154 -0.00001 - 6 Stretch 2 6 1.90348 0.00000 - 7 Stretch 2 7 1.86456 -0.00002 + 3 Stretch 1 5 2.89162 0.00000 + 4 Stretch 1 6 2.60441 0.00000 + 5 Stretch 1 7 2.89151 -0.00001 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86460 -0.00002 8 Stretch 3 8 0.77508 -0.00001 9 Stretch 4 5 1.86553 0.00000 - 10 Stretch 4 6 1.90334 0.00001 - 11 Stretch 6 8 2.14687 0.00000 - 12 Bend 1 2 6 85.83248 -0.00000 - 13 Bend 1 2 7 99.58662 -0.00000 - 14 Bend 1 4 5 99.55707 -0.00000 - 15 Bend 1 4 6 85.83758 -0.00000 - 16 Bend 1 5 4 40.93393 -0.00000 - 17 Bend 1 6 8 165.79868 0.00000 - 18 Bend 1 6 2 47.37021 0.00000 - 19 Bend 1 6 4 47.36905 -0.00000 - 20 Bend 1 7 2 40.93194 0.00000 - 21 Bend 2 1 4 91.20183 0.00000 - 22 Bend 2 1 5 100.75022 0.00000 - 23 Bend 2 1 6 46.79731 -0.00000 - 24 Bend 2 1 7 39.48143 -0.00000 - 25 Bend 2 6 8 143.87641 -0.00000 - 26 Bend 2 6 4 92.30300 -0.00000 - 27 Bend 3 8 6 79.59219 0.00000 - 28 Bend 4 1 5 39.50900 0.00000 - 29 Bend 4 1 6 46.79337 0.00000 - 30 Bend 4 1 7 100.75114 0.00000 - 31 Bend 4 6 8 123.74632 0.00000 - 32 Bend 5 1 6 73.58081 0.00000 - 33 Bend 5 1 7 84.22113 0.00000 - 34 Bend 5 4 6 122.19768 0.00000 - 35 Bend 6 1 7 73.56672 -0.00000 - 36 Bend 6 2 7 122.20684 0.00000 - 37 Torsion 1 2 6 8 166.85964 0.00000 - 38 Torsion 1 2 6 4 -16.60633 -0.00000 - 39 Torsion 1 4 6 8 -165.84994 -0.00000 - 40 Torsion 1 4 6 2 16.60665 0.00000 - 41 Torsion 1 5 4 6 91.09065 -0.00000 - 42 Torsion 1 6 8 3 134.26120 0.00000 - 43 Torsion 1 6 2 7 98.71084 -0.00000 - 44 Torsion 1 6 4 5 -98.67889 0.00000 - 45 Torsion 1 7 2 6 -91.10493 0.00000 - 46 Torsion 2 1 4 5 105.53422 0.00000 - 47 Torsion 2 1 4 6 -16.43864 -0.00000 - 48 Torsion 2 1 5 4 -78.65667 -0.00000 - 49 Torsion 2 1 6 8 -146.88692 -0.00000 - 50 Torsion 2 1 6 4 157.16147 -0.00000 - 51 Torsion 2 6 8 3 -2.75545 -0.00000 - 52 Torsion 2 6 1 4 -157.16147 0.00000 - 53 Torsion 2 6 1 5 -122.92347 0.00000 - 54 Torsion 2 6 1 7 -34.21422 0.00000 - 55 Torsion 2 6 4 5 -82.07224 0.00000 - 56 Torsion 2 7 1 4 78.64344 -0.00000 - 57 Torsion 2 7 1 5 114.69019 0.00000 - 58 Torsion 2 7 1 6 40.13779 -0.00000 - 59 Torsion 3 8 6 4 -178.58938 0.00000 - 60 Torsion 4 1 2 6 16.43754 0.00000 - 61 Torsion 4 1 2 7 -105.54440 -0.00000 - 62 Torsion 4 1 6 8 55.95160 0.00000 - 63 Torsion 4 5 1 6 -40.13596 0.00000 - 64 Torsion 4 5 1 7 -114.67333 0.00000 - 65 Torsion 4 6 1 5 34.23800 -0.00000 - 66 Torsion 4 6 1 7 122.94726 0.00000 - 67 Torsion 4 6 2 7 82.10451 -0.00000 - 68 Torsion 5 1 2 6 55.03972 0.00000 - 69 Torsion 5 1 2 7 -66.94223 0.00000 - 70 Torsion 5 1 4 6 -121.97286 -0.00000 - 71 Torsion 5 1 6 8 90.18960 0.00000 - 72 Torsion 5 4 1 6 121.97286 0.00000 - 73 Torsion 5 4 1 7 66.96085 0.00001 - 74 Torsion 5 4 6 8 95.47117 0.00000 - 75 Torsion 6 1 2 7 -121.98195 -0.00000 - 76 Torsion 6 2 1 7 121.98195 0.00000 - 77 Torsion 6 4 1 7 -55.01200 0.00000 - 78 Torsion 7 1 6 8 178.89886 0.00000 - 79 Torsion 7 2 6 8 -94.42953 0.00000 + 10 Stretch 4 6 1.90337 0.00001 + 11 Stretch 6 8 2.14686 0.00000 + 12 Bend 1 2 6 85.83237 -0.00000 + 13 Bend 1 2 7 99.58417 -0.00000 + 14 Bend 1 4 5 99.55806 -0.00000 + 15 Bend 1 4 6 85.83726 -0.00000 + 16 Bend 1 5 4 40.93337 -0.00000 + 17 Bend 1 6 8 165.77719 0.00000 + 18 Bend 1 6 2 47.37003 0.00000 + 19 Bend 1 6 4 47.36873 -0.00000 + 20 Bend 1 7 2 40.93276 0.00000 + 21 Bend 2 1 4 91.20209 0.00000 + 22 Bend 2 1 5 100.74614 0.00000 + 23 Bend 2 1 6 46.79760 -0.00000 + 24 Bend 2 1 7 39.48308 -0.00000 + 25 Bend 2 6 8 143.89409 -0.00000 + 26 Bend 2 6 4 92.30186 -0.00000 + 27 Bend 3 8 6 79.59204 0.00000 + 28 Bend 4 1 5 39.50857 0.00000 + 29 Bend 4 1 6 46.79401 0.00000 + 30 Bend 4 1 7 100.74591 0.00000 + 31 Bend 4 6 8 123.73067 0.00000 + 32 Bend 5 1 6 73.57917 0.00000 + 33 Bend 5 1 7 84.21153 0.00000 + 34 Bend 5 4 6 122.19327 0.00000 + 35 Bend 6 1 7 73.56539 -0.00000 + 36 Bend 6 2 7 122.20010 0.00000 + 37 Torsion 1 2 6 8 166.83796 0.00000 + 38 Torsion 1 2 6 4 -16.60841 -0.00000 + 39 Torsion 1 4 6 8 -165.83246 -0.00000 + 40 Torsion 1 4 6 2 16.60876 0.00000 + 41 Torsion 1 5 4 6 91.09011 -0.00000 + 42 Torsion 1 6 8 3 134.31678 0.00000 + 43 Torsion 1 6 2 7 98.70771 -0.00000 + 44 Torsion 1 6 4 5 -98.67976 0.00000 + 45 Torsion 1 7 2 6 -91.10202 0.00000 + 46 Torsion 2 1 4 5 105.52749 0.00000 + 47 Torsion 2 1 4 6 -16.44088 -0.00000 + 48 Torsion 2 1 5 4 -78.66212 -0.00000 + 49 Torsion 2 1 6 8 -146.89755 -0.00000 + 50 Torsion 2 1 6 4 157.15839 -0.00000 + 51 Torsion 2 6 8 3 -2.69264 -0.00000 + 52 Torsion 2 6 1 4 -157.15839 0.00000 + 53 Torsion 2 6 1 5 -122.91851 0.00000 + 54 Torsion 2 6 1 7 -34.21877 0.00000 + 55 Torsion 2 6 4 5 -82.07100 0.00000 + 56 Torsion 2 7 1 4 78.65126 -0.00000 + 57 Torsion 2 7 1 5 114.69538 0.00000 + 58 Torsion 2 7 1 6 40.14199 -0.00000 + 59 Torsion 3 8 6 4 -178.55090 0.00000 + 60 Torsion 4 1 2 6 16.43988 0.00000 + 61 Torsion 4 1 2 7 -105.53517 -0.00000 + 62 Torsion 4 1 6 8 55.94406 0.00000 + 63 Torsion 4 5 1 6 -40.13924 0.00000 + 64 Torsion 4 5 1 7 -114.67793 0.00000 + 65 Torsion 4 6 1 5 34.23989 -0.00000 + 66 Torsion 4 6 1 7 122.93962 0.00000 + 67 Torsion 4 6 2 7 82.09930 -0.00000 + 68 Torsion 5 1 2 6 55.04252 0.00000 + 69 Torsion 5 1 2 7 -66.93253 0.00000 + 70 Torsion 5 1 4 6 -121.96836 -0.00000 + 71 Torsion 5 1 6 8 90.18395 0.00000 + 72 Torsion 5 4 1 6 121.96836 0.00000 + 73 Torsion 5 4 1 7 66.95127 0.00001 + 74 Torsion 5 4 6 8 95.48777 0.00000 + 75 Torsion 6 1 2 7 -121.97505 -0.00000 + 76 Torsion 6 2 1 7 121.97505 0.00000 + 77 Torsion 6 4 1 7 -55.01709 0.00000 + 78 Torsion 7 1 6 8 178.88368 0.00000 + 79 Torsion 7 2 6 8 -94.45433 0.00000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11061,33 +11063,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 359.0 - Time prior to 1st pass: 359.0 + Time after variat. SCF: 193.6 + Time prior to 1st pass: 193.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322056 -5.19D+01 1.01D-05 1.90D-08 360.0 - 3.38D-06 1.87D-08 - d= 0,ls=0.0,diis 2 -31.9343322161 -1.05D-08 5.87D-06 1.74D-09 360.9 - 1.19D-06 9.54D-10 - d= 0,ls=0.0,diis 3 -31.9343322148 1.26D-09 4.05D-06 2.17D-09 361.8 - 6.86D-07 1.22D-09 + d= 0,ls=0.0,diis 1 -31.9343332314 -5.19D+01 7.80D-06 2.22D-08 194.1 + 4.94D-06 2.24D-08 + d= 0,ls=0.0,diis 2 -31.9343332415 -1.01D-08 8.93D-06 3.06D-09 194.6 + 1.73D-06 1.86D-09 + d= 0,ls=0.0,diis 3 -31.9343332392 2.36D-09 5.23D-06 4.28D-09 195.1 + 9.21D-07 2.45D-09 - Total DFT energy = -31.934332214849 - One electron energy = -78.890927121070 - Coulomb energy = 35.356264679646 - Exchange-Corr. energy = -8.392673636769 - Nuclear repulsion energy = 19.993003863343 + Total DFT energy = -31.934333239187 + One electron energy = -78.890552277560 + Coulomb energy = 35.356125190247 + Exchange-Corr. energy = -8.392676654475 + Nuclear repulsion energy = 19.992770502601 - Numeric. integr. density = 15.000000712357 + Numeric. integr. density = 15.000000714268 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -11097,8 +11099,12 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.8D-08 hess= 1.0D-06 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-3.2D-08 hess= 2.0D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11116,14 +11122,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10762894 0.96661806 1.40932341 - 2 h 1.0000 -1.36794472 0.15917653 0.48129515 - 3 h 1.0000 -0.81628565 -3.18315243 -0.62318544 - 4 h 1.0000 1.35162108 -0.21020583 0.53860675 - 5 li 3.0000 2.11052108 0.98505047 -0.67630326 - 6 li 3.0000 -0.16836557 -1.26954944 0.10316167 - 7 li 3.0000 -1.73092078 1.50575490 -0.75661191 - 8 h 1.0000 -0.04868142 -3.28967035 -0.61383709 + 1 li 3.0000 0.10772711 0.96672969 1.40914646 + 2 h 1.0000 -1.36826156 0.15956258 0.48137220 + 3 h 1.0000 -0.81564539 -3.18348899 -0.62350813 + 4 h 1.0000 1.35124686 -0.21059445 0.53831807 + 5 li 3.0000 2.11054254 0.98453517 -0.67638713 + 6 li 3.0000 -0.16915659 -1.26953222 0.10320235 + 7 li 3.0000 -1.73089601 1.50652099 -0.75624055 + 8 h 1.0000 -0.04798399 -3.28971084 -0.61345398 Atomic Mass ----------- @@ -11132,13 +11138,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9930038633 + Effective nuclear repulsion energy (a.u.) 19.9927705026 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1422969526 0.0751542071 0.0407974982 + 0.1398530714 0.0765890288 0.0413690260 NWChem DFT Module @@ -11149,7 +11155,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332214849 + Total DFT energy = -31.934333239187 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -11159,20 +11165,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203389 1.826643 2.663235 0.000001 0.000002 -0.000013 - 2 h -2.585041 0.300800 0.909516 0.000003 0.000008 -0.000021 - 3 h -1.542556 -6.015286 -1.177650 0.000049 -0.000009 -0.000004 - 4 h 2.554193 -0.397231 1.017819 -0.000010 -0.000009 0.000004 - 5 li 3.988307 1.861475 -1.278028 0.000005 0.000015 0.000006 - 6 li -0.318165 -2.399101 0.194947 0.000008 -0.000003 0.000009 - 7 li -3.270966 2.845464 -1.429789 0.000001 -0.000008 0.000023 - 8 h -0.091995 -6.216576 -1.159984 -0.000057 0.000005 -0.000005 + 1 li 0.203575 1.826854 2.662901 0.000001 0.000006 -0.000014 + 2 h -2.585639 0.301530 0.909662 0.000001 0.000006 -0.000021 + 3 h -1.541346 -6.015922 -1.178260 0.000034 -0.000008 -0.000004 + 4 h 2.553486 -0.397966 1.017274 -0.000009 -0.000009 0.000002 + 5 li 3.988347 1.860502 -1.278186 0.000005 0.000014 0.000008 + 6 li -0.319660 -2.399068 0.195024 0.000006 -0.000004 0.000009 + 7 li -3.270919 2.846912 -1.429087 0.000003 -0.000008 0.000026 + 8 h -0.090677 -6.216652 -1.159260 -0.000041 0.000002 -0.000005 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 46 -31.93433221 1.0D-06 0.00005 0.00001 0.00047 0.00130 364.5 +@ 46 -31.93433324 -1.2D-08 0.00003 0.00000 0.00067 0.00125 196.5 ok @@ -11184,91 +11190,86 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92107 0.00000 - 2 Stretch 1 4 1.92109 -0.00000 - 3 Stretch 1 5 2.89167 -0.00000 - 4 Stretch 1 6 2.60436 0.00000 - 5 Stretch 1 7 2.89175 -0.00001 - 6 Stretch 2 6 1.90348 -0.00000 - 7 Stretch 2 7 1.86479 -0.00001 - 8 Stretch 3 8 0.77502 -0.00005 - 9 Stretch 4 5 1.86563 0.00001 - 10 Stretch 4 6 1.90320 0.00000 - 11 Stretch 6 8 2.14693 0.00001 - 12 Bend 1 2 6 85.83575 0.00000 - 13 Bend 1 2 7 99.59507 -0.00000 - 14 Bend 1 4 5 99.56103 -0.00000 - 15 Bend 1 4 6 85.84295 0.00000 - 16 Bend 1 5 4 40.92905 -0.00000 - 17 Bend 1 6 8 165.81202 0.00000 - 18 Bend 1 6 2 47.36556 -0.00000 - 19 Bend 1 6 4 47.36666 -0.00000 - 20 Bend 1 7 2 40.92230 0.00000 - 21 Bend 2 1 4 91.20073 0.00000 - 22 Bend 2 1 5 100.73548 0.00000 - 23 Bend 2 1 6 46.79869 -0.00000 - 24 Bend 2 1 7 39.48263 -0.00000 - 25 Bend 2 6 8 143.87462 -0.00000 - 26 Bend 2 6 4 92.29668 -0.00000 - 27 Bend 3 8 6 79.60070 0.00000 - 28 Bend 4 1 5 39.50992 0.00000 - 29 Bend 4 1 6 46.79039 0.00000 - 30 Bend 4 1 7 100.74472 0.00000 - 31 Bend 4 6 8 123.75364 0.00000 - 32 Bend 5 1 6 73.56936 0.00000 - 33 Bend 5 1 7 84.20122 0.00000 - 34 Bend 5 4 6 122.17350 0.00000 - 35 Bend 6 1 7 73.56402 -0.00000 - 36 Bend 6 2 7 122.19475 0.00000 - 37 Torsion 1 2 6 8 166.87990 0.00000 - 38 Torsion 1 2 6 4 -16.60412 0.00000 - 39 Torsion 1 4 6 8 -165.86587 -0.00000 - 40 Torsion 1 4 6 2 16.60382 0.00000 - 41 Torsion 1 5 4 6 91.09522 0.00000 - 42 Torsion 1 6 8 3 134.17713 0.00000 - 43 Torsion 1 6 2 7 98.72259 -0.00000 - 44 Torsion 1 6 4 5 -98.68638 0.00000 - 45 Torsion 1 7 2 6 -91.11199 -0.00000 - 46 Torsion 2 1 4 5 105.51169 0.00000 - 47 Torsion 2 1 4 6 -16.43755 -0.00000 - 48 Torsion 2 1 5 4 -78.67407 0.00000 - 49 Torsion 2 1 6 8 -146.90755 -0.00000 - 50 Torsion 2 1 6 4 157.16356 -0.00000 - 51 Torsion 2 6 8 3 -2.87526 -0.00000 - 52 Torsion 2 6 1 4 -157.16356 0.00000 - 53 Torsion 2 6 1 5 -122.91247 0.00000 - 54 Torsion 2 6 1 7 -34.22066 0.00000 - 55 Torsion 2 6 4 5 -82.08257 0.00000 - 56 Torsion 2 7 1 4 78.65036 -0.00000 - 57 Torsion 2 7 1 5 114.69172 0.00000 - 58 Torsion 2 7 1 6 40.14566 -0.00000 - 59 Torsion 3 8 6 4 -178.68712 0.00000 - 60 Torsion 4 1 2 6 16.43525 0.00000 - 61 Torsion 4 1 2 7 -105.53511 -0.00000 - 62 Torsion 4 1 6 8 55.92888 0.00000 - 63 Torsion 4 5 1 6 -40.14887 0.00000 - 64 Torsion 4 5 1 7 -114.68924 0.00000 - 65 Torsion 4 6 1 5 34.25109 0.00000 - 66 Torsion 4 6 1 7 122.94290 0.00000 - 67 Torsion 4 6 2 7 82.11847 -0.00000 - 68 Torsion 5 1 2 6 55.04108 0.00000 - 69 Torsion 5 1 2 7 -66.92928 0.00000 - 70 Torsion 5 1 4 6 -121.94923 -0.00000 - 71 Torsion 5 1 6 8 90.17997 0.00000 - 72 Torsion 5 4 1 6 121.94923 0.00000 - 73 Torsion 5 4 1 7 66.93607 0.00000 - 74 Torsion 5 4 6 8 95.44774 0.00000 - 75 Torsion 6 1 2 7 -121.97035 -0.00000 - 76 Torsion 6 2 1 7 121.97035 0.00000 - 77 Torsion 6 4 1 7 -55.01316 0.00000 - 78 Torsion 7 1 6 8 178.87178 0.00000 - 79 Torsion 7 2 6 8 -94.39752 0.00000 + 1 Stretch 1 2 1.92115 0.00000 + 2 Stretch 1 4 1.92114 -0.00000 + 3 Stretch 1 5 2.89155 -0.00000 + 4 Stretch 1 6 2.60442 0.00000 + 5 Stretch 1 7 2.89151 -0.00001 + 6 Stretch 2 6 1.90346 0.00000 + 7 Stretch 2 7 1.86480 -0.00001 + 8 Stretch 3 8 0.77504 -0.00003 + 9 Stretch 4 5 1.86558 0.00000 + 10 Stretch 4 6 1.90323 0.00000 + 11 Stretch 6 8 2.14695 0.00001 + 12 Bend 1 2 6 85.83660 0.00000 + 13 Bend 1 2 7 99.58035 -0.00000 + 14 Bend 1 4 5 99.55525 -0.00000 + 15 Bend 1 4 6 85.84335 0.00000 + 16 Bend 1 5 4 40.93336 -0.00000 + 17 Bend 1 6 8 165.77031 0.00000 + 18 Bend 1 6 2 47.36666 -0.00000 + 19 Bend 1 6 4 47.36677 -0.00000 + 20 Bend 1 7 2 40.93070 0.00000 + 21 Bend 2 1 4 91.19840 0.00000 + 22 Bend 2 1 5 100.74413 0.00000 + 23 Bend 2 1 6 46.79673 -0.00000 + 24 Bend 2 1 7 39.48894 -0.00000 + 25 Bend 2 6 8 143.93272 -0.00000 + 26 Bend 2 6 4 92.29788 -0.00000 + 27 Bend 3 8 6 79.59923 0.00000 + 28 Bend 4 1 5 39.51139 0.00000 + 29 Bend 4 1 6 46.78988 0.00000 + 30 Bend 4 1 7 100.75057 0.00000 + 31 Bend 4 6 8 123.69430 0.00000 + 32 Bend 5 1 6 73.57648 0.00000 + 33 Bend 5 1 7 84.21204 0.00000 + 34 Bend 5 4 6 122.18895 0.00000 + 35 Bend 6 1 7 73.57134 -0.00000 + 36 Bend 6 2 7 122.20479 0.00000 + 37 Torsion 1 2 6 8 166.88438 0.00000 + 38 Torsion 1 2 6 4 -16.60403 0.00000 + 39 Torsion 1 4 6 8 -165.86366 -0.00000 + 40 Torsion 1 4 6 2 16.60400 0.00000 + 41 Torsion 1 5 4 6 91.09483 0.00000 + 42 Torsion 1 6 8 3 134.38708 0.00000 + 43 Torsion 1 6 2 7 98.70596 -0.00000 + 44 Torsion 1 6 4 5 -98.68015 0.00000 + 45 Torsion 1 7 2 6 -91.10552 -0.00000 + 46 Torsion 2 1 4 5 105.52800 0.00000 + 47 Torsion 2 1 4 6 -16.43686 -0.00000 + 48 Torsion 2 1 5 4 -78.65989 0.00000 + 49 Torsion 2 1 6 8 -147.07883 -0.00000 + 50 Torsion 2 1 6 4 157.16375 -0.00000 + 51 Torsion 2 6 8 3 -2.83512 -0.00000 + 52 Torsion 2 6 1 4 -157.16375 0.00000 + 53 Torsion 2 6 1 5 -122.91950 0.00000 + 54 Torsion 2 6 1 7 -34.22016 0.00000 + 55 Torsion 2 6 4 5 -82.07615 0.00000 + 56 Torsion 2 7 1 4 78.64186 -0.00000 + 57 Torsion 2 7 1 5 114.68732 0.00000 + 58 Torsion 2 7 1 6 40.13702 -0.00000 + 59 Torsion 3 8 6 4 -178.64459 0.00000 + 60 Torsion 4 1 2 6 16.43496 0.00000 + 61 Torsion 4 1 2 7 -105.54541 -0.00000 + 62 Torsion 4 1 6 8 55.75742 0.00000 + 63 Torsion 4 5 1 6 -40.13848 0.00000 + 64 Torsion 4 5 1 7 -114.68330 0.00000 + 65 Torsion 4 6 1 5 34.24425 0.00000 + 66 Torsion 4 6 1 7 122.94359 0.00000 + 67 Torsion 4 6 2 7 82.10193 -0.00000 + 68 Torsion 5 1 2 6 55.03992 0.00000 + 69 Torsion 5 1 2 7 -66.94046 0.00000 + 70 Torsion 5 1 4 6 -121.96486 -0.00000 + 71 Torsion 5 1 6 8 90.00166 0.00000 + 72 Torsion 5 4 1 6 121.96486 0.00000 + 73 Torsion 5 4 1 7 66.94767 0.00000 + 74 Torsion 5 4 6 8 95.45620 0.00000 + 75 Torsion 6 1 2 7 -121.98038 -0.00000 + 76 Torsion 6 2 1 7 121.98038 0.00000 + 77 Torsion 6 4 1 7 -55.01719 0.00000 + 78 Torsion 7 1 6 8 178.70101 0.00000 + 79 Torsion 7 2 6 8 -94.40966 0.00000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11279,33 +11280,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 364.6 - Time prior to 1st pass: 364.6 + Time after variat. SCF: 196.5 + Time prior to 1st pass: 196.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322402 -5.19D+01 1.13D-05 1.29D-08 365.6 - 5.84D-06 1.32D-08 - d= 0,ls=0.0,diis 2 -31.9343322510 -1.08D-08 5.82D-06 2.58D-09 366.5 - 1.35D-06 1.58D-09 - d= 0,ls=0.0,diis 3 -31.9343322513 -2.94D-10 3.76D-06 1.92D-09 367.4 - 6.89D-07 1.16D-09 + d= 0,ls=0.0,diis 1 -31.9343332618 -5.19D+01 1.72D-05 1.98D-08 197.1 + 5.16D-06 2.11D-08 + d= 0,ls=0.0,diis 2 -31.9343332746 -1.28D-08 9.36D-06 6.07D-09 197.6 + 1.94D-06 3.44D-09 + d= 0,ls=0.0,diis 3 -31.9343332762 -1.61D-09 5.68D-06 4.09D-09 198.1 + 9.97D-07 2.42D-09 - Total DFT energy = -31.934332251295 - One electron energy = -78.891489381721 - Coulomb energy = 35.356542283508 - Exchange-Corr. energy = -8.392683172708 - Nuclear repulsion energy = 19.993298019626 + Total DFT energy = -31.934333276232 + One electron energy = -78.891525408117 + Coulomb energy = 35.356580240895 + Exchange-Corr. energy = -8.392690422936 + Nuclear repulsion energy = 19.993302313926 - Numeric. integr. density = 15.000000743586 + Numeric. integr. density = 15.000000740761 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -11315,13 +11316,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-5.1D-08 hess= 1.5D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 + step= 1.00 grad=-5.9D-08 hess= 2.2D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11338,14 +11334,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10769913 0.96665093 1.40943332 - 2 h 1.0000 -1.36801872 0.15963215 0.48164760 - 3 h 1.0000 -0.81572278 -3.18345840 -0.62333548 - 4 h 1.0000 1.35129544 -0.21047155 0.53880728 - 5 li 3.0000 2.11005830 0.98425480 -0.67667088 - 6 li 3.0000 -0.16885486 -1.26938819 0.10326732 - 7 li 3.0000 -1.73080567 1.50625633 -0.75673098 - 8 h 1.0000 -0.04807787 -3.28945414 -0.61396888 + 1 li 3.0000 0.10770933 0.96665348 1.40943409 + 2 h 1.0000 -1.36816726 0.15985816 0.48169045 + 3 h 1.0000 -0.81535658 -3.18376353 -0.62321791 + 4 h 1.0000 1.35103989 -0.21069301 0.53870539 + 5 li 3.0000 2.10992314 0.98394757 -0.67677063 + 6 li 3.0000 -0.16926954 -1.26935914 0.10325037 + 7 li 3.0000 -1.73064481 1.50676417 -0.75661965 + 8 h 1.0000 -0.04766120 -3.28938578 -0.61402282 Atomic Mass ----------- @@ -11354,13 +11350,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9932980196 + Effective nuclear repulsion energy (a.u.) 19.9933023139 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1393989688 0.0747757883 0.0397727724 + 0.1379674101 0.0756534277 0.0397553941 NWChem DFT Module @@ -11371,7 +11367,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332251295 + Total DFT energy = -31.934333276232 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -11381,20 +11377,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203522 1.826705 2.663443 0.000001 0.000000 -0.000017 - 2 h -2.585181 0.301661 0.910182 0.000012 0.000001 -0.000010 - 3 h -1.541493 -6.015864 -1.177933 0.000070 -0.000015 -0.000004 - 4 h 2.553578 -0.397734 1.018198 -0.000015 -0.000010 0.000008 - 5 li 3.987432 1.859972 -1.278723 0.000001 0.000012 0.000007 - 6 li -0.319089 -2.398796 0.195147 0.000011 0.000001 0.000007 - 7 li -3.270748 2.846412 -1.430014 -0.000003 0.000002 0.000015 - 8 h -0.090854 -6.216167 -1.160233 -0.000078 0.000008 -0.000006 + 1 li 0.203541 1.826710 2.663444 0.000001 0.000003 -0.000018 + 2 h -2.585461 0.302088 0.910263 0.000012 -0.000002 -0.000008 + 3 h -1.540801 -6.016441 -1.177711 0.000071 -0.000016 -0.000005 + 4 h 2.553095 -0.398152 1.018006 -0.000017 -0.000011 0.000007 + 5 li 3.987177 1.859391 -1.278911 0.000001 0.000012 0.000008 + 6 li -0.319873 -2.398741 0.195115 0.000012 0.000002 0.000007 + 7 li -3.270444 2.847371 -1.429804 -0.000003 0.000005 0.000014 + 8 h -0.090067 -6.216038 -1.160335 -0.000078 0.000007 -0.000006 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 47 -31.93433225 -3.6D-08 0.00007 0.00001 0.00067 0.00151 370.0 +@ 47 -31.93433328 -3.7D-08 0.00007 0.00001 0.00060 0.00117 199.4 ok @@ -11406,85 +11402,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92089 -0.00000 - 2 Stretch 1 4 1.92097 -0.00000 - 3 Stretch 1 5 2.89164 -0.00000 - 4 Stretch 1 6 2.60431 -0.00000 - 5 Stretch 1 7 2.89198 -0.00001 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86510 -0.00000 + 1 Stretch 1 2 1.92090 -0.00000 + 2 Stretch 1 4 1.92099 -0.00000 + 3 Stretch 1 5 2.89161 -0.00000 + 4 Stretch 1 6 2.60434 -0.00000 + 5 Stretch 1 7 2.89189 -0.00000 + 6 Stretch 2 6 1.90348 0.00000 + 7 Stretch 2 7 1.86520 -0.00000 8 Stretch 3 8 0.77498 -0.00007 9 Stretch 4 5 1.86560 0.00000 - 10 Stretch 4 6 1.90312 -0.00000 - 11 Stretch 6 8 2.14702 0.00001 - 12 Bend 1 2 6 85.83868 0.00000 - 13 Bend 1 2 7 99.60157 -0.00000 - 14 Bend 1 4 5 99.56466 -0.00000 - 15 Bend 1 4 6 85.84652 0.00000 - 16 Bend 1 5 4 40.92608 -0.00000 - 17 Bend 1 6 8 165.78859 0.00000 - 18 Bend 1 6 2 47.36100 -0.00000 - 19 Bend 1 6 4 47.36440 -0.00000 - 20 Bend 1 7 2 40.91264 0.00000 - 21 Bend 2 1 4 91.20320 0.00000 - 22 Bend 2 1 5 100.72496 0.00000 - 23 Bend 2 1 6 46.80033 0.00000 - 24 Bend 2 1 7 39.48579 0.00000 - 25 Bend 2 6 8 143.91965 -0.00000 - 26 Bend 2 6 4 92.29234 -0.00000 - 27 Bend 3 8 6 79.60885 0.00000 - 28 Bend 4 1 5 39.50926 0.00000 - 29 Bend 4 1 6 46.78908 -0.00000 - 30 Bend 4 1 7 100.74372 0.00000 - 31 Bend 4 6 8 123.71279 0.00000 - 32 Bend 5 1 6 73.55685 0.00000 - 33 Bend 5 1 7 84.18687 0.00000 - 34 Bend 5 4 6 122.14665 0.00000 - 35 Bend 6 1 7 73.56231 0.00000 - 36 Bend 6 2 7 122.18099 0.00000 - 37 Torsion 1 2 6 8 166.89422 0.00000 - 38 Torsion 1 2 6 4 -16.59603 0.00000 - 39 Torsion 1 4 6 8 -165.87517 -0.00000 - 40 Torsion 1 4 6 2 16.59509 -0.00000 - 41 Torsion 1 5 4 6 91.09694 0.00000 - 42 Torsion 1 6 8 3 134.30474 -0.00000 - 43 Torsion 1 6 2 7 98.73179 -0.00000 - 44 Torsion 1 6 4 5 -98.69230 0.00000 - 45 Torsion 1 7 2 6 -91.11712 -0.00000 - 46 Torsion 2 1 4 5 105.49194 0.00000 - 47 Torsion 2 1 4 6 -16.43068 0.00000 - 48 Torsion 2 1 5 4 -78.69121 0.00000 - 49 Torsion 2 1 6 8 -147.04784 0.00000 - 50 Torsion 2 1 6 4 157.17403 0.00000 - 51 Torsion 2 6 8 3 -2.89461 -0.00000 - 52 Torsion 2 6 1 4 -157.17403 -0.00000 - 53 Torsion 2 6 1 5 -122.90967 0.00000 - 54 Torsion 2 6 1 7 -34.22930 0.00000 - 55 Torsion 2 6 4 5 -82.09721 0.00000 - 56 Torsion 2 7 1 4 78.65705 -0.00000 - 57 Torsion 2 7 1 5 114.69148 0.00000 - 58 Torsion 2 7 1 6 40.15443 -0.00000 - 59 Torsion 3 8 6 4 -178.70096 -0.00000 - 60 Torsion 4 1 2 6 16.42756 -0.00000 - 61 Torsion 4 1 2 7 -105.52941 -0.00000 - 62 Torsion 4 1 6 8 55.77813 -0.00000 - 63 Torsion 4 5 1 6 -40.16494 0.00000 - 64 Torsion 4 5 1 7 -114.70781 0.00000 - 65 Torsion 4 6 1 5 34.26436 0.00000 - 66 Torsion 4 6 1 7 122.94474 0.00000 - 67 Torsion 4 6 2 7 82.13576 0.00000 - 68 Torsion 5 1 2 6 55.03554 0.00000 - 69 Torsion 5 1 2 7 -66.92144 0.00000 - 70 Torsion 5 1 4 6 -121.92262 -0.00000 - 71 Torsion 5 1 6 8 90.04249 0.00000 - 72 Torsion 5 4 1 6 121.92262 0.00000 - 73 Torsion 5 4 1 7 66.91216 0.00000 - 74 Torsion 5 4 6 8 95.43253 0.00000 - 75 Torsion 6 1 2 7 -121.95698 -0.00000 - 76 Torsion 6 2 1 7 121.95698 0.00000 - 77 Torsion 6 4 1 7 -55.01047 0.00000 - 78 Torsion 7 1 6 8 178.72286 0.00000 - 79 Torsion 7 2 6 8 -94.37399 0.00000 + 10 Stretch 4 6 1.90309 -0.00000 + 11 Stretch 6 8 2.14704 0.00001 + 12 Bend 1 2 6 85.83996 0.00000 + 13 Bend 1 2 7 99.59387 -0.00000 + 14 Bend 1 4 5 99.56309 -0.00000 + 15 Bend 1 4 6 85.84835 0.00000 + 16 Bend 1 5 4 40.92713 -0.00000 + 17 Bend 1 6 8 165.76842 0.00000 + 18 Bend 1 6 2 47.36060 -0.00000 + 19 Bend 1 6 4 47.36418 -0.00000 + 20 Bend 1 7 2 40.91541 0.00000 + 21 Bend 2 1 4 91.20053 -0.00000 + 22 Bend 2 1 5 100.72340 0.00000 + 23 Bend 2 1 6 46.79944 0.00000 + 24 Bend 2 1 7 39.49072 0.00000 + 25 Bend 2 6 8 143.95162 0.00000 + 26 Bend 2 6 4 92.29147 -0.00000 + 27 Bend 3 8 6 79.60862 0.00001 + 28 Bend 4 1 5 39.50978 0.00000 + 29 Bend 4 1 6 46.78747 -0.00000 + 30 Bend 4 1 7 100.74307 0.00000 + 31 Bend 4 6 8 123.68142 0.00000 + 32 Bend 5 1 6 73.55648 0.00000 + 33 Bend 5 1 7 84.18390 0.00000 + 34 Bend 5 4 6 122.14773 0.00000 + 35 Bend 6 1 7 73.56584 0.00000 + 36 Bend 6 2 7 122.18216 0.00000 + 37 Torsion 1 2 6 8 166.90168 0.00000 + 38 Torsion 1 2 6 4 -16.59691 0.00000 + 39 Torsion 1 4 6 8 -165.87743 -0.00000 + 40 Torsion 1 4 6 2 16.59593 -0.00000 + 41 Torsion 1 5 4 6 91.09833 0.00000 + 42 Torsion 1 6 8 3 134.37986 -0.00000 + 43 Torsion 1 6 2 7 98.72352 -0.00000 + 44 Torsion 1 6 4 5 -98.69161 0.00000 + 45 Torsion 1 7 2 6 -91.11398 -0.00000 + 46 Torsion 2 1 4 5 105.49261 0.00000 + 47 Torsion 2 1 4 6 -16.43136 0.00000 + 48 Torsion 2 1 5 4 -78.68909 0.00000 + 49 Torsion 2 1 6 8 -147.14847 0.00000 + 50 Torsion 2 1 6 4 157.17269 0.00000 + 51 Torsion 2 6 8 3 -2.92302 -0.00000 + 52 Torsion 2 6 1 4 -157.17269 -0.00000 + 53 Torsion 2 6 1 5 -122.90839 0.00000 + 54 Torsion 2 6 1 7 -34.23214 0.00000 + 55 Torsion 2 6 4 5 -82.09568 0.00000 + 56 Torsion 2 7 1 4 78.65568 -0.00000 + 57 Torsion 2 7 1 5 114.68960 0.00000 + 58 Torsion 2 7 1 6 40.15220 -0.00000 + 59 Torsion 3 8 6 4 -178.72086 -0.00000 + 60 Torsion 4 1 2 6 16.42805 -0.00000 + 61 Torsion 4 1 2 7 -105.53015 -0.00000 + 62 Torsion 4 1 6 8 55.67885 -0.00000 + 63 Torsion 4 5 1 6 -40.16305 0.00000 + 64 Torsion 4 5 1 7 -114.71044 -0.00000 + 65 Torsion 4 6 1 5 34.26430 0.00000 + 66 Torsion 4 6 1 7 122.94055 0.00000 + 67 Torsion 4 6 2 7 82.12660 0.00000 + 68 Torsion 5 1 2 6 55.03614 0.00000 + 69 Torsion 5 1 2 7 -66.92206 -0.00000 + 70 Torsion 5 1 4 6 -121.92397 -0.00000 + 71 Torsion 5 1 6 8 89.94314 0.00000 + 72 Torsion 5 4 1 6 121.92397 0.00000 + 73 Torsion 5 4 1 7 66.90831 0.00000 + 74 Torsion 5 4 6 8 95.43095 0.00000 + 75 Torsion 6 1 2 7 -121.95820 -0.00000 + 76 Torsion 6 2 1 7 121.95820 0.00000 + 77 Torsion 6 4 1 7 -55.01566 -0.00000 + 78 Torsion 7 1 6 8 178.61940 0.00000 + 79 Torsion 7 2 6 8 -94.37480 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11501,33 +11497,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 370.1 - Time prior to 1st pass: 370.1 + Time after variat. SCF: 199.4 + Time prior to 1st pass: 199.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322564 -5.19D+01 2.31D-05 4.60D-08 371.1 - 1.13D-05 4.79D-08 - d= 0,ls=0.0,diis 2 -31.9343322949 -3.85D-08 1.19D-05 9.84D-09 372.0 - 2.70D-06 5.55D-09 - d= 0,ls=0.0,diis 3 -31.9343322956 -7.28D-10 7.50D-06 7.70D-09 372.9 - 1.40D-06 4.62D-09 + d= 0,ls=0.0,diis 1 -31.9343333027 -5.19D+01 1.78D-05 2.01D-08 200.0 + 6.86D-06 2.11D-08 + d= 0,ls=0.0,diis 2 -31.9343333189 -1.62D-08 8.89D-06 5.96D-09 200.5 + 1.91D-06 3.22D-09 + d= 0,ls=0.0,diis 3 -31.9343333208 -1.92D-09 5.41D-06 3.71D-09 200.9 + 1.00D-06 2.24D-09 - Total DFT energy = -31.934332295605 - One electron energy = -78.893236728329 - Coulomb energy = 35.357388282819 - Exchange-Corr. energy = -8.392689242453 - Nuclear repulsion energy = 19.994205392357 + Total DFT energy = -31.934333320784 + One electron energy = -78.892978117687 + Coulomb energy = 35.357268195499 + Exchange-Corr. energy = -8.392693476484 + Nuclear repulsion energy = 19.994070077888 - Numeric. integr. density = 15.000000790235 + Numeric. integr. density = 15.000000782153 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -11537,8 +11533,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-8.5D-08 hess= 4.1D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-5.8D-08 hess= 1.3D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11560,14 +11556,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10784645 0.96657011 1.40966322 - 2 h 1.0000 -1.36826635 0.16038182 0.48235434 - 3 h 1.0000 -0.81469153 -3.18356351 -0.62389338 - 4 h 1.0000 1.35084417 -0.21100795 0.53901711 - 5 li 3.0000 2.10924412 0.98280328 -0.67731585 - 6 li 3.0000 -0.16985281 -1.26908775 0.10329995 - 7 li 3.0000 -1.73059235 1.50693309 -0.75695248 - 8 h 1.0000 -0.04695872 -3.28900716 -0.61372363 + 1 li 3.0000 0.10778979 0.96654588 1.40967296 + 2 h 1.0000 -1.36823898 0.16024776 0.48218625 + 3 h 1.0000 -0.81484521 -3.18360799 -0.62371521 + 4 h 1.0000 1.35087432 -0.21093459 0.53893714 + 5 li 3.0000 2.10932337 0.98311358 -0.67722517 + 6 li 3.0000 -0.16970857 -1.26916218 0.10326744 + 7 li 3.0000 -1.73049155 1.50692079 -0.75690723 + 8 h 1.0000 -0.04713021 -3.28910132 -0.61376688 Atomic Mass ----------- @@ -11576,13 +11572,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9942053924 + Effective nuclear repulsion energy (a.u.) 19.9940700779 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1339131292 0.0726776760 0.0374902243 + 0.1349246650 0.0734310704 0.0379179070 NWChem DFT Module @@ -11593,7 +11589,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332295605 + Total DFT energy = -31.934333320784 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -11603,20 +11599,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.203800 1.826553 2.663877 0.000001 -0.000001 -0.000023 - 2 h -2.585648 0.303078 0.911518 0.000021 -0.000007 0.000009 - 3 h -1.539544 -6.016063 -1.178988 0.000054 -0.000013 -0.000005 - 4 h 2.552725 -0.398747 1.018595 -0.000012 -0.000007 0.000010 - 5 li 3.985893 1.857229 -1.279941 -0.000008 0.000006 0.000013 - 6 li -0.320975 -2.398228 0.195209 0.000012 0.000002 0.000001 - 7 li -3.270345 2.847691 -1.430433 -0.000009 0.000015 0.000001 - 8 h -0.088739 -6.215322 -1.159769 -0.000060 0.000007 -0.000006 + 1 li 0.203693 1.826507 2.663896 0.000002 0.000000 -0.000021 + 2 h -2.585597 0.302824 0.911200 0.000019 -0.000006 0.000004 + 3 h -1.539834 -6.016147 -1.178651 0.000064 -0.000014 -0.000004 + 4 h 2.552782 -0.398609 1.018444 -0.000014 -0.000009 0.000008 + 5 li 3.986043 1.857815 -1.279770 -0.000006 0.000007 0.000012 + 6 li -0.320703 -2.398369 0.195147 0.000013 0.000002 0.000003 + 7 li -3.270155 2.847667 -1.430347 -0.000008 0.000013 0.000004 + 8 h -0.089063 -6.215500 -1.159851 -0.000070 0.000007 -0.000006 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 48 -31.93433230 -4.4D-08 0.00006 0.00001 0.00119 0.00275 375.5 +@ 48 -31.93433332 -4.5D-08 0.00007 0.00001 0.00069 0.00158 202.3 ok @@ -11628,85 +11624,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92061 -0.00001 - 2 Stretch 1 4 1.92087 -0.00001 - 3 Stretch 1 5 2.89160 -0.00001 - 4 Stretch 1 6 2.60420 -0.00000 - 5 Stretch 1 7 2.89242 0.00000 - 6 Stretch 2 6 1.90349 -0.00000 - 7 Stretch 2 7 1.86557 0.00001 - 8 Stretch 3 8 0.77501 -0.00006 - 9 Stretch 4 5 1.86543 -0.00000 - 10 Stretch 4 6 1.90313 -0.00000 + 1 Stretch 1 2 1.92068 -0.00001 + 2 Stretch 1 4 1.92091 -0.00001 + 3 Stretch 1 5 2.89164 -0.00001 + 4 Stretch 1 6 2.60424 -0.00000 + 5 Stretch 1 7 2.89229 -0.00000 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86550 0.00001 + 8 Stretch 3 8 0.77499 -0.00007 + 9 Stretch 4 5 1.86549 0.00000 + 10 Stretch 4 6 1.90311 -0.00000 11 Stretch 6 8 2.14693 0.00001 - 12 Bend 1 2 6 85.84207 0.00000 - 13 Bend 1 2 7 99.61526 -0.00000 - 14 Bend 1 4 5 99.57251 -0.00000 - 15 Bend 1 4 6 85.84461 0.00000 - 16 Bend 1 5 4 40.92310 0.00000 - 17 Bend 1 6 8 165.72550 0.00000 - 18 Bend 1 6 2 47.35488 -0.00000 - 19 Bend 1 6 4 47.36358 -0.00000 - 20 Bend 1 7 2 40.89600 -0.00000 - 21 Bend 2 1 4 91.21298 0.00000 - 22 Bend 2 1 5 100.71025 0.00000 - 23 Bend 2 1 6 46.80305 0.00000 - 24 Bend 2 1 7 39.48874 0.00000 - 25 Bend 2 6 8 144.00749 0.00000 - 26 Bend 2 6 4 92.29034 -0.00000 - 27 Bend 3 8 6 79.61111 0.00000 - 28 Bend 4 1 5 39.50440 0.00000 - 29 Bend 4 1 6 46.79180 -0.00000 - 30 Bend 4 1 7 100.73759 0.00000 - 31 Bend 4 6 8 123.62826 0.00000 - 32 Bend 5 1 6 73.53529 0.00000 - 33 Bend 5 1 7 84.16005 0.00000 - 34 Bend 5 4 6 122.09851 0.00000 - 35 Bend 6 1 7 73.55135 0.00000 - 36 Bend 6 2 7 122.14306 0.00000 - 37 Torsion 1 2 6 8 166.88503 0.00000 - 38 Torsion 1 2 6 4 -16.58014 0.00000 - 39 Torsion 1 4 6 8 -165.86720 -0.00000 - 40 Torsion 1 4 6 2 16.57775 -0.00000 - 41 Torsion 1 5 4 6 91.09091 0.00000 - 42 Torsion 1 6 8 3 134.56247 -0.00000 - 43 Torsion 1 6 2 7 98.74921 0.00000 - 44 Torsion 1 6 4 5 -98.69929 0.00000 - 45 Torsion 1 7 2 6 -91.12293 -0.00000 - 46 Torsion 2 1 4 5 105.45764 0.00000 - 47 Torsion 2 1 4 6 -16.41602 0.00000 - 48 Torsion 2 1 5 4 -78.72380 0.00000 - 49 Torsion 2 1 6 8 -147.26076 0.00000 - 50 Torsion 2 1 6 4 157.19612 0.00000 - 51 Torsion 2 6 8 3 -2.83501 0.00000 - 52 Torsion 2 6 1 4 -157.19612 -0.00000 - 53 Torsion 2 6 1 5 -122.91067 0.00000 - 54 Torsion 2 6 1 7 -34.24992 -0.00000 - 55 Torsion 2 6 4 5 -82.12153 0.00000 - 56 Torsion 2 7 1 4 78.68212 -0.00000 - 57 Torsion 2 7 1 5 114.70142 -0.00000 - 58 Torsion 2 7 1 6 40.17914 -0.00000 - 59 Torsion 3 8 6 4 -178.67559 -0.00000 - 60 Torsion 4 1 2 6 16.41290 -0.00000 - 61 Torsion 4 1 2 7 -105.50638 -0.00000 - 62 Torsion 4 1 6 8 55.54312 -0.00000 - 63 Torsion 4 5 1 6 -40.19822 0.00000 - 64 Torsion 4 5 1 7 -114.73765 -0.00000 - 65 Torsion 4 6 1 5 34.28545 0.00000 - 66 Torsion 4 6 1 7 122.94620 0.00000 - 67 Torsion 4 6 2 7 82.16907 0.00000 - 68 Torsion 5 1 2 6 55.02153 0.00000 - 69 Torsion 5 1 2 7 -66.89776 -0.00000 - 70 Torsion 5 1 4 6 -121.87365 -0.00000 - 71 Torsion 5 1 6 8 89.82857 0.00000 - 72 Torsion 5 4 1 6 121.87365 0.00000 - 73 Torsion 5 4 1 7 66.87082 -0.00000 - 74 Torsion 5 4 6 8 95.43352 0.00000 - 75 Torsion 6 1 2 7 -121.91929 -0.00000 - 76 Torsion 6 2 1 7 121.91929 0.00000 - 77 Torsion 6 4 1 7 -55.00283 -0.00000 - 78 Torsion 7 1 6 8 178.48932 -0.00000 - 79 Torsion 7 2 6 8 -94.36577 0.00000 + 12 Bend 1 2 6 85.84188 0.00000 + 13 Bend 1 2 7 99.60940 -0.00000 + 14 Bend 1 4 5 99.57079 -0.00000 + 15 Bend 1 4 6 85.84588 0.00000 + 16 Bend 1 5 4 40.92366 0.00000 + 17 Bend 1 6 8 165.73392 0.00000 + 18 Bend 1 6 2 47.35603 -0.00000 + 19 Bend 1 6 4 47.36386 -0.00000 + 20 Bend 1 7 2 40.90073 -0.00000 + 21 Bend 2 1 4 91.20879 -0.00000 + 22 Bend 2 1 5 100.70981 0.00000 + 23 Bend 2 1 6 46.80209 0.00000 + 24 Bend 2 1 7 39.48987 0.00000 + 25 Bend 2 6 8 143.99416 0.00000 + 26 Bend 2 6 4 92.28989 -0.00000 + 27 Bend 3 8 6 79.61037 0.00001 + 28 Bend 4 1 5 39.50555 0.00000 + 29 Bend 4 1 6 46.79026 -0.00000 + 30 Bend 4 1 7 100.73535 0.00000 + 31 Bend 4 6 8 123.64179 0.00000 + 32 Bend 5 1 6 73.53898 0.00000 + 33 Bend 5 1 7 84.15990 0.00000 + 34 Bend 5 4 6 122.10815 0.00000 + 35 Bend 6 1 7 73.55425 0.00000 + 36 Bend 6 2 7 122.15000 0.00000 + 37 Torsion 1 2 6 8 166.88396 0.00000 + 38 Torsion 1 2 6 4 -16.58633 0.00000 + 39 Torsion 1 4 6 8 -165.86555 -0.00000 + 40 Torsion 1 4 6 2 16.58418 -0.00000 + 41 Torsion 1 5 4 6 91.09309 0.00000 + 42 Torsion 1 6 8 3 134.50875 -0.00000 + 43 Torsion 1 6 2 7 98.74233 -0.00000 + 44 Torsion 1 6 4 5 -98.69827 0.00000 + 45 Torsion 1 7 2 6 -91.12027 -0.00000 + 46 Torsion 2 1 4 5 105.46181 0.00000 + 47 Torsion 2 1 4 6 -16.42178 0.00000 + 48 Torsion 2 1 5 4 -78.71804 0.00000 + 49 Torsion 2 1 6 8 -147.22469 0.00000 + 50 Torsion 2 1 6 4 157.18748 0.00000 + 51 Torsion 2 6 8 3 -2.85306 -0.00000 + 52 Torsion 2 6 1 4 -157.18748 -0.00000 + 53 Torsion 2 6 1 5 -122.90603 0.00000 + 54 Torsion 2 6 1 7 -34.24735 -0.00000 + 55 Torsion 2 6 4 5 -82.11408 0.00000 + 56 Torsion 2 7 1 4 78.67865 -0.00000 + 57 Torsion 2 7 1 5 114.70013 -0.00000 + 58 Torsion 2 7 1 6 40.17403 -0.00000 + 59 Torsion 3 8 6 4 -178.68684 -0.00000 + 60 Torsion 4 1 2 6 16.41851 -0.00000 + 61 Torsion 4 1 2 7 -105.50767 -0.00000 + 62 Torsion 4 1 6 8 55.58783 -0.00000 + 63 Torsion 4 5 1 6 -40.19085 0.00000 + 64 Torsion 4 5 1 7 -114.73325 -0.00000 + 65 Torsion 4 6 1 5 34.28145 0.00000 + 66 Torsion 4 6 1 7 122.94013 0.00000 + 67 Torsion 4 6 2 7 82.15600 0.00000 + 68 Torsion 5 1 2 6 55.02726 0.00000 + 69 Torsion 5 1 2 7 -66.89892 -0.00000 + 70 Torsion 5 1 4 6 -121.88359 -0.00000 + 71 Torsion 5 1 6 8 89.86928 0.00000 + 72 Torsion 5 4 1 6 121.88359 0.00000 + 73 Torsion 5 4 1 7 66.87453 -0.00000 + 74 Torsion 5 4 6 8 95.43618 0.00000 + 75 Torsion 6 1 2 7 -121.92618 -0.00000 + 76 Torsion 6 2 1 7 121.92618 0.00000 + 77 Torsion 6 4 1 7 -55.00906 -0.00000 + 78 Torsion 7 1 6 8 178.52796 0.00000 + 79 Torsion 7 2 6 8 -94.37372 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11723,33 +11719,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 375.6 - Time prior to 1st pass: 375.6 + Time after variat. SCF: 202.4 + Time prior to 1st pass: 202.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322917 -5.19D+01 2.02D-05 6.54D-08 376.6 - 9.46D-06 6.65D-08 - d= 0,ls=0.0,diis 2 -31.9343323343 -4.26D-08 9.11D-06 5.40D-09 377.5 - 2.18D-06 2.94D-09 - d= 0,ls=0.0,diis 3 -31.9343323323 2.03D-09 6.19D-06 5.73D-09 378.4 - 1.23D-06 3.42D-09 + d= 0,ls=0.0,diis 1 -31.9343332994 -5.19D+01 2.74D-05 9.43D-08 202.9 + 1.17D-05 9.66D-08 + d= 0,ls=0.0,diis 2 -31.9343333596 -6.02D-08 1.47D-05 1.22D-08 203.4 + 3.15D-06 6.39D-09 + d= 0,ls=0.0,diis 3 -31.9343333543 5.28D-09 9.55D-06 1.34D-08 203.9 + 1.81D-06 7.88D-09 - Total DFT energy = -31.934332332291 - One electron energy = -78.895016887875 - Coulomb energy = 35.358204825460 - Exchange-Corr. energy = -8.392682454819 - Nuclear repulsion energy = 19.995162184943 + Total DFT energy = -31.934333354312 + One electron energy = -78.895337909114 + Coulomb energy = 35.358370289108 + Exchange-Corr. energy = -8.392686830758 + Nuclear repulsion energy = 19.995321096452 - Numeric. integr. density = 15.000000840236 + Numeric. integr. density = 15.000000839110 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -11759,8 +11755,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.9D-08 hess= 1.3D-08 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-7.8D-08 hess= 4.4D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11782,14 +11778,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10802923 0.96644742 1.40988717 - 2 h 1.0000 -1.36849949 0.16077966 0.48296837 - 3 h 1.0000 -0.81399059 -3.18299274 -0.62521678 - 4 h 1.0000 1.35070963 -0.21132578 0.53908100 - 5 li 3.0000 2.10865577 0.98182501 -0.67785656 - 6 li 3.0000 -0.17055788 -1.26886058 0.10334445 - 7 li 3.0000 -1.73046564 1.50701146 -0.75713571 - 8 h 1.0000 -0.04630807 -3.28886253 -0.61262267 + 1 li 3.0000 0.10798251 0.96635182 1.40999495 + 2 h 1.0000 -1.36848977 0.16073219 0.48299200 + 3 h 1.0000 -0.81404721 -3.18287493 -0.62525495 + 4 h 1.0000 1.35075597 -0.21130185 0.53905566 + 5 li 3.0000 2.10857857 0.98192538 -0.67788738 + 6 li 3.0000 -0.17050709 -1.26886168 0.10323692 + 7 li 3.0000 -1.73032836 1.50691598 -0.75721209 + 8 h 1.0000 -0.04637166 -3.28886499 -0.61247583 Atomic Mass ----------- @@ -11798,13 +11794,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9951621849 + Effective nuclear repulsion energy (a.u.) 19.9953210965 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1301944474 0.0696714364 0.0357687652 + 0.1304368846 0.0693244407 0.0353645259 NWChem DFT Module @@ -11815,7 +11811,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332332291 + Total DFT energy = -31.934333354312 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -11825,20 +11821,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204146 1.826321 2.664300 0.000004 -0.000004 -0.000024 - 2 h -2.586089 0.303830 0.912678 0.000021 -0.000011 0.000018 - 3 h -1.538219 -6.014984 -1.181488 0.000026 -0.000006 -0.000004 - 4 h 2.552471 -0.399348 1.018715 -0.000000 -0.000003 0.000007 - 5 li 3.984782 1.855380 -1.280963 -0.000016 -0.000001 0.000021 - 6 li -0.322308 -2.397799 0.195293 0.000007 0.000002 -0.000004 - 7 li -3.270106 2.847839 -1.430779 -0.000012 0.000019 -0.000008 - 8 h -0.087510 -6.215049 -1.157689 -0.000030 0.000004 -0.000005 + 1 li 0.204057 1.826140 2.664504 0.000002 -0.000001 -0.000023 + 2 h -2.586071 0.303740 0.912723 0.000020 -0.000010 0.000018 + 3 h -1.538326 -6.014761 -1.181561 0.000016 -0.000004 -0.000004 + 4 h 2.552559 -0.399303 1.018667 0.000002 -0.000003 0.000006 + 5 li 3.984636 1.855570 -1.281021 -0.000015 -0.000001 0.000022 + 6 li -0.322212 -2.397801 0.195089 0.000006 -0.000000 -0.000006 + 7 li -3.269846 2.847658 -1.430923 -0.000012 0.000018 -0.000007 + 8 h -0.087630 -6.215054 -1.157411 -0.000020 0.000002 -0.000005 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 49 -31.93433233 -3.7D-08 0.00003 0.00000 0.00104 0.00250 381.1 +@ 49 -31.93433335 -3.4D-08 0.00002 0.00000 0.00124 0.00291 205.2 ok @@ -11850,85 +11846,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92052 -0.00001 - 2 Stretch 1 4 1.92086 -0.00000 - 3 Stretch 1 5 2.89161 -0.00001 - 4 Stretch 1 6 2.60409 -0.00000 - 5 Stretch 1 7 2.89279 0.00001 - 6 Stretch 2 6 1.90343 -0.00000 - 7 Stretch 2 7 1.86580 0.00001 - 8 Stretch 3 8 0.77505 -0.00003 + 1 Stretch 1 2 1.92050 -0.00001 + 2 Stretch 1 4 1.92091 -0.00000 + 3 Stretch 1 5 2.89169 -0.00001 + 4 Stretch 1 6 2.60410 -0.00000 + 5 Stretch 1 7 2.89282 0.00000 + 6 Stretch 2 6 1.90345 0.00000 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77506 -0.00002 9 Stretch 4 5 1.86522 -0.00001 - 10 Stretch 4 6 1.90329 -0.00000 - 11 Stretch 6 8 2.14673 0.00000 - 12 Bend 1 2 6 85.84132 0.00000 - 13 Bend 1 2 7 99.62802 0.00000 - 14 Bend 1 4 5 99.58116 -0.00000 - 15 Bend 1 4 6 85.83589 0.00000 - 16 Bend 1 5 4 40.92126 0.00000 - 17 Bend 1 6 8 165.66231 0.00000 - 18 Bend 1 6 2 47.35476 -0.00000 - 19 Bend 1 6 4 47.36523 -0.00000 - 20 Bend 1 7 2 40.88539 -0.00000 - 21 Bend 2 1 4 91.22384 0.00000 - 22 Bend 2 1 5 100.70126 0.00000 - 23 Bend 2 1 6 46.80392 0.00000 - 24 Bend 2 1 7 39.48659 0.00000 - 25 Bend 2 6 8 144.06565 0.00000 - 26 Bend 2 6 4 92.29511 -0.00000 - 27 Bend 3 8 6 79.60447 0.00000 - 28 Bend 4 1 5 39.49759 0.00000 - 29 Bend 4 1 6 46.79888 -0.00000 - 30 Bend 4 1 7 100.72708 0.00000 - 31 Bend 4 6 8 123.56812 0.00000 - 32 Bend 5 1 6 73.52090 0.00000 - 33 Bend 5 1 7 84.13776 0.00000 - 34 Bend 5 4 6 122.06356 0.00000 - 35 Bend 6 1 7 73.53451 0.00000 - 36 Bend 6 2 7 122.10468 0.00000 - 37 Torsion 1 2 6 8 166.83350 0.00000 - 38 Torsion 1 2 6 4 -16.56950 0.00000 - 39 Torsion 1 4 6 8 -165.82945 -0.00000 - 40 Torsion 1 4 6 2 16.56663 -0.00000 - 41 Torsion 1 5 4 6 91.07964 0.00000 - 42 Torsion 1 6 8 3 134.81884 -0.00000 - 43 Torsion 1 6 2 7 98.76292 0.00000 - 44 Torsion 1 6 4 5 -98.70328 0.00000 - 45 Torsion 1 7 2 6 -91.12311 -0.00000 - 46 Torsion 2 1 4 5 105.43174 0.00000 - 47 Torsion 2 1 4 6 -16.40529 0.00000 - 48 Torsion 2 1 5 4 -78.75003 0.00000 - 49 Torsion 2 1 6 8 -147.32962 0.00000 - 50 Torsion 2 1 6 4 157.21187 0.00000 - 51 Torsion 2 6 8 3 -2.60365 0.00000 - 52 Torsion 2 6 1 4 -157.21187 -0.00000 - 53 Torsion 2 6 1 5 -122.91363 -0.00000 - 54 Torsion 2 6 1 7 -34.26798 -0.00000 - 55 Torsion 2 6 4 5 -82.13665 0.00000 - 56 Torsion 2 7 1 4 78.71232 -0.00000 - 57 Torsion 2 7 1 5 114.71832 -0.00000 - 58 Torsion 2 7 1 6 40.20444 -0.00000 - 59 Torsion 3 8 6 4 -178.52176 -0.00000 - 60 Torsion 4 1 2 6 16.40390 -0.00000 - 61 Torsion 4 1 2 7 -105.47659 -0.00000 - 62 Torsion 4 1 6 8 55.45852 -0.00000 - 63 Torsion 4 5 1 6 -40.22668 0.00000 - 64 Torsion 4 5 1 7 -114.75509 -0.00000 - 65 Torsion 4 6 1 5 34.29824 0.00000 - 66 Torsion 4 6 1 7 122.94388 -0.00000 - 67 Torsion 4 6 2 7 82.19342 0.00000 - 68 Torsion 5 1 2 6 55.01029 -0.00000 - 69 Torsion 5 1 2 7 -66.87021 -0.00000 - 70 Torsion 5 1 4 6 -121.83703 -0.00000 - 71 Torsion 5 1 6 8 89.75675 0.00000 - 72 Torsion 5 4 1 6 121.83703 0.00000 - 73 Torsion 5 4 1 7 66.84200 -0.00000 - 74 Torsion 5 4 6 8 95.46727 0.00000 - 75 Torsion 6 1 2 7 -121.88049 -0.00000 - 76 Torsion 6 2 1 7 121.88049 0.00000 - 77 Torsion 6 4 1 7 -54.99503 -0.00000 - 78 Torsion 7 1 6 8 178.40240 -0.00000 - 79 Torsion 7 2 6 8 -94.40358 0.00000 + 10 Stretch 4 6 1.90332 -0.00000 + 11 Stretch 6 8 2.14664 0.00000 + 12 Bend 1 2 6 85.84216 0.00000 + 13 Bend 1 2 7 99.62959 -0.00000 + 14 Bend 1 4 5 99.58312 -0.00000 + 15 Bend 1 4 6 85.83443 0.00000 + 16 Bend 1 5 4 40.92082 0.00000 + 17 Bend 1 6 8 165.65698 0.00000 + 18 Bend 1 6 2 47.35369 -0.00000 + 19 Bend 1 6 4 47.36625 -0.00000 + 20 Bend 1 7 2 40.88421 -0.00000 + 21 Bend 2 1 4 91.22420 0.00000 + 22 Bend 2 1 5 100.69788 0.00000 + 23 Bend 2 1 6 46.80415 0.00000 + 24 Bend 2 1 7 39.48620 0.00000 + 25 Bend 2 6 8 144.06285 0.00000 + 26 Bend 2 6 4 92.29477 -0.00000 + 27 Bend 3 8 6 79.60332 0.00000 + 28 Bend 4 1 5 39.49606 0.00000 + 29 Bend 4 1 6 46.79932 -0.00000 + 30 Bend 4 1 7 100.72075 0.00000 + 31 Bend 4 6 8 123.57207 0.00000 + 32 Bend 5 1 6 73.51832 0.00000 + 33 Bend 5 1 7 84.12960 0.00000 + 34 Bend 5 4 6 122.05948 0.00000 + 35 Bend 6 1 7 73.53056 0.00000 + 36 Bend 6 2 7 122.09527 0.00000 + 37 Torsion 1 2 6 8 166.81261 0.00000 + 38 Torsion 1 2 6 4 -16.57076 0.00000 + 39 Torsion 1 4 6 8 -165.81522 -0.00000 + 40 Torsion 1 4 6 2 16.56732 -0.00000 + 41 Torsion 1 5 4 6 91.07840 0.00000 + 42 Torsion 1 6 8 3 134.78835 -0.00000 + 43 Torsion 1 6 2 7 98.76508 0.00000 + 44 Torsion 1 6 4 5 -98.70460 0.00000 + 45 Torsion 1 7 2 6 -91.12339 -0.00000 + 46 Torsion 2 1 4 5 105.42637 0.00000 + 47 Torsion 2 1 4 6 -16.40634 0.00000 + 48 Torsion 2 1 5 4 -78.75424 0.00000 + 49 Torsion 2 1 6 8 -147.28327 0.00000 + 50 Torsion 2 1 6 4 157.21047 0.00000 + 51 Torsion 2 6 8 3 -2.57217 0.00000 + 52 Torsion 2 6 1 4 -157.21047 -0.00000 + 53 Torsion 2 6 1 5 -122.91114 -0.00000 + 54 Torsion 2 6 1 7 -34.27244 -0.00000 + 55 Torsion 2 6 4 5 -82.13728 0.00000 + 56 Torsion 2 7 1 4 78.72081 -0.00000 + 57 Torsion 2 7 1 5 114.72410 -0.00000 + 58 Torsion 2 7 1 6 40.21054 -0.00000 + 59 Torsion 3 8 6 4 -178.51364 -0.00000 + 60 Torsion 4 1 2 6 16.40500 -0.00000 + 61 Torsion 4 1 2 7 -105.46611 -0.00000 + 62 Torsion 4 1 6 8 55.50627 -0.00000 + 63 Torsion 4 5 1 6 -40.22994 0.00000 + 64 Torsion 4 5 1 7 -114.75657 -0.00000 + 65 Torsion 4 6 1 5 34.29933 0.00000 + 66 Torsion 4 6 1 7 122.93803 -0.00000 + 67 Torsion 4 6 2 7 82.19431 0.00000 + 68 Torsion 5 1 2 6 55.01059 -0.00000 + 69 Torsion 5 1 2 7 -66.86052 -0.00000 + 70 Torsion 5 1 4 6 -121.83271 -0.00000 + 71 Torsion 5 1 6 8 89.80560 -0.00000 + 72 Torsion 5 4 1 6 121.83271 0.00000 + 73 Torsion 5 4 1 7 66.83565 -0.00000 + 74 Torsion 5 4 6 8 95.48018 0.00000 + 75 Torsion 6 1 2 7 -121.87111 -0.00000 + 76 Torsion 6 2 1 7 121.87111 0.00000 + 77 Torsion 6 4 1 7 -54.99706 -0.00000 + 78 Torsion 7 1 6 8 178.44430 -0.00000 + 79 Torsion 7 2 6 8 -94.42231 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11941,33 +11937,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 381.2 - Time prior to 1st pass: 381.2 + Time after variat. SCF: 205.3 + Time prior to 1st pass: 205.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323459 -5.19D+01 8.68D-06 2.06D-08 382.1 - 4.75D-06 2.07D-08 - d= 0,ls=0.0,diis 2 -31.9343323585 -1.26D-08 2.79D-06 7.37D-10 383.1 - 8.12D-07 4.05D-10 - d= 0,ls=0.0,diis 3 -31.9343323585 5.13D-11 1.88D-06 6.27D-10 383.9 - 4.14D-07 3.42D-10 + d= 0,ls=0.0,diis 1 -31.9343333783 -5.19D+01 7.93D-06 1.56D-08 205.9 + 4.30D-06 1.60D-08 + d= 0,ls=0.0,diis 2 -31.9343333881 -9.80D-09 2.33D-06 7.82D-10 206.4 + 7.90D-07 4.73D-10 - Total DFT energy = -31.934332358479 - One electron energy = -78.895934564413 - Coulomb energy = 35.358638212119 - Exchange-Corr. energy = -8.392675932110 - Nuclear repulsion energy = 19.995639925924 + Total DFT energy = -31.934333388127 + One electron energy = -78.896474559385 + Coulomb energy = 35.358991914988 + Exchange-Corr. energy = -8.392700340721 + Nuclear repulsion energy = 19.995849596992 - Numeric. integr. density = 15.000000868251 + Numeric. integr. density = 15.000000855409 - Total iterative time = 2.7s + Total iterative time = 1.1s @@ -11977,8 +11971,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-2.3D-08 hess=-3.2D-09 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-1.8D-08 hess=-1.6D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -11996,14 +11990,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10809557 0.96638747 1.40999362 - 2 h 1.0000 -1.36867824 0.16087731 0.48327096 - 3 h 1.0000 -0.81372608 -3.18252693 -0.62596751 - 4 h 1.0000 1.35071403 -0.21143592 0.53900988 - 5 li 3.0000 2.10851312 0.98145330 -0.67808406 - 6 li 3.0000 -0.17088588 -1.26877628 0.10335611 - 7 li 3.0000 -1.73038383 1.50683981 -0.75719574 - 8 h 1.0000 -0.04607572 -3.28879684 -0.61193396 + 1 li 3.0000 0.10805898 0.96621760 1.41013050 + 2 h 1.0000 -1.36862756 0.16081297 0.48319387 + 3 h 1.0000 -0.81381009 -3.18246033 -0.62585449 + 4 h 1.0000 1.35076604 -0.21141538 0.53901072 + 5 li 3.0000 2.10838089 0.98162754 -0.67809826 + 6 li 3.0000 -0.17078312 -1.26877590 0.10320247 + 7 li 3.0000 -1.73024030 1.50680696 -0.75727953 + 8 h 1.0000 -0.04617188 -3.28879154 -0.61185600 Atomic Mass ----------- @@ -12012,13 +12006,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9956399259 + Effective nuclear repulsion energy (a.u.) 19.9958495970 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1289755522 0.0677098543 0.0351283763 + 0.1292683634 0.0676036708 0.0346947255 NWChem DFT Module @@ -12029,7 +12023,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332358479 + Total DFT energy = -31.934333388127 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -12039,20 +12033,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204271 1.826208 2.664502 0.000004 -0.000005 -0.000022 - 2 h -2.586427 0.304014 0.913250 0.000017 -0.000010 0.000018 - 3 h -1.537719 -6.014104 -1.182907 -0.000001 0.000002 -0.000004 - 4 h 2.552479 -0.399556 1.018581 0.000009 0.000000 0.000002 - 5 li 3.984512 1.854678 -1.281393 -0.000018 -0.000005 0.000024 - 6 li -0.322927 -2.397640 0.195315 0.000002 0.000001 -0.000006 - 7 li -3.269951 2.847514 -1.430892 -0.000011 0.000016 -0.000009 - 8 h -0.087070 -6.214925 -1.156388 -0.000002 0.000001 -0.000003 + 1 li 0.204202 1.825887 2.664760 0.000003 -0.000007 -0.000024 + 2 h -2.586331 0.303892 0.913104 0.000017 -0.000010 0.000018 + 3 h -1.537878 -6.013978 -1.182693 0.000005 0.000001 -0.000003 + 4 h 2.552578 -0.399517 1.018583 0.000010 -0.000000 0.000002 + 5 li 3.984262 1.855007 -1.281420 -0.000018 -0.000005 0.000024 + 6 li -0.322733 -2.397639 0.195024 0.000002 0.000004 -0.000005 + 7 li -3.269680 2.847452 -1.431051 -0.000011 0.000015 -0.000008 + 8 h -0.087252 -6.214915 -1.156240 -0.000007 0.000002 -0.000003 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 50 -31.93433236 -2.6D-08 0.00001 0.00000 0.00053 0.00142 386.5 +@ 50 -31.93433339 -3.4D-08 0.00001 0.00000 0.00046 0.00117 207.8 ok ok @@ -12064,85 +12058,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92055 -0.00000 + 1 Stretch 1 2 1.92054 -0.00000 2 Stretch 1 4 1.92093 -0.00000 - 3 Stretch 1 5 2.89171 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89289 0.00001 - 6 Stretch 2 6 1.90341 -0.00000 - 7 Stretch 2 7 1.86580 0.00001 - 8 Stretch 3 8 0.77510 0.00000 - 9 Stretch 4 5 1.86509 -0.00001 + 3 Stretch 1 5 2.89175 -0.00001 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89297 0.00001 + 6 Stretch 2 6 1.90340 -0.00000 + 7 Stretch 2 7 1.86581 0.00001 + 8 Stretch 3 8 0.77509 -0.00000 + 9 Stretch 4 5 1.86512 -0.00001 10 Stretch 4 6 1.90343 -0.00000 - 11 Stretch 6 8 2.14656 -0.00000 - 12 Bend 1 2 6 85.83986 0.00000 - 13 Bend 1 2 7 99.63156 0.00000 - 14 Bend 1 4 5 99.58746 -0.00000 - 15 Bend 1 4 6 85.82866 0.00000 - 16 Bend 1 5 4 40.92054 0.00000 - 17 Bend 1 6 8 165.63098 0.00000 - 18 Bend 1 6 2 47.35636 -0.00000 - 19 Bend 1 6 4 47.36778 -0.00000 - 20 Bend 1 7 2 40.88397 -0.00000 - 21 Bend 2 1 4 91.22944 0.00000 - 22 Bend 2 1 5 100.70104 0.00000 - 23 Bend 2 1 6 46.80378 0.00000 - 24 Bend 2 1 7 39.48446 0.00000 - 25 Bend 2 6 8 144.08890 0.00000 - 26 Bend 2 6 4 92.30035 -0.00000 - 27 Bend 3 8 6 79.59672 -0.00000 + 11 Stretch 6 8 2.14646 -0.00000 + 12 Bend 1 2 6 85.83948 0.00000 + 13 Bend 1 2 7 99.63512 0.00000 + 14 Bend 1 4 5 99.58830 -0.00000 + 15 Bend 1 4 6 85.82781 -0.00000 + 16 Bend 1 5 4 40.91971 0.00000 + 17 Bend 1 6 8 165.62645 0.00000 + 18 Bend 1 6 2 47.35643 -0.00000 + 19 Bend 1 6 4 47.36815 -0.00000 + 20 Bend 1 7 2 40.88193 -0.00000 + 21 Bend 2 1 4 91.22925 0.00000 + 22 Bend 2 1 5 100.69433 0.00000 + 23 Bend 2 1 6 46.80409 0.00000 + 24 Bend 2 1 7 39.48295 0.00000 + 25 Bend 2 6 8 144.08274 -0.00000 + 26 Bend 2 6 4 92.29980 -0.00000 + 27 Bend 3 8 6 79.59629 -0.00000 28 Bend 4 1 5 39.49199 -0.00000 - 29 Bend 4 1 6 46.80356 0.00000 - 30 Bend 4 1 7 100.71828 0.00000 - 31 Bend 4 6 8 123.54118 0.00000 - 32 Bend 5 1 6 73.51645 0.00000 - 33 Bend 5 1 7 84.12908 0.00000 - 34 Bend 5 4 6 122.05482 0.00000 - 35 Bend 6 1 7 73.52317 0.00000 - 36 Bend 6 2 7 122.08178 0.00000 - 37 Torsion 1 2 6 8 166.80109 0.00000 - 38 Torsion 1 2 6 4 -16.56598 0.00000 - 39 Torsion 1 4 6 8 -165.80588 -0.00000 - 40 Torsion 1 4 6 2 16.56285 -0.00000 - 41 Torsion 1 5 4 6 91.07340 -0.00000 - 42 Torsion 1 6 8 3 134.94605 -0.00000 - 43 Torsion 1 6 2 7 98.76567 0.00000 - 44 Torsion 1 6 4 5 -98.70603 0.00000 - 45 Torsion 1 7 2 6 -91.11944 -0.00000 - 46 Torsion 2 1 4 5 105.42612 0.00000 - 47 Torsion 2 1 4 6 -16.40105 0.00000 - 48 Torsion 2 1 5 4 -78.75701 0.00000 - 49 Torsion 2 1 6 8 -147.33998 0.00000 - 50 Torsion 2 1 6 4 157.21791 0.00000 - 51 Torsion 2 6 8 3 -2.46044 0.00000 - 52 Torsion 2 6 1 4 -157.21791 -0.00000 - 53 Torsion 2 6 1 5 -122.91923 -0.00000 - 54 Torsion 2 6 1 7 -34.27842 -0.00000 - 55 Torsion 2 6 4 5 -82.14318 0.00000 - 56 Torsion 2 7 1 4 78.73176 0.00000 - 57 Torsion 2 7 1 5 114.73139 -0.00000 - 58 Torsion 2 7 1 6 40.21945 -0.00000 - 59 Torsion 3 8 6 4 -178.42295 -0.00000 - 60 Torsion 4 1 2 6 16.40100 -0.00000 - 61 Torsion 4 1 2 7 -105.45611 -0.00000 - 62 Torsion 4 1 6 8 55.44211 0.00000 - 63 Torsion 4 5 1 6 -40.23669 -0.00000 - 64 Torsion 4 5 1 7 -114.75580 -0.00000 - 65 Torsion 4 6 1 5 34.29868 -0.00000 - 66 Torsion 4 6 1 7 122.93949 -0.00000 - 67 Torsion 4 6 2 7 82.19969 0.00000 - 68 Torsion 5 1 2 6 55.00317 -0.00000 - 69 Torsion 5 1 2 7 -66.85394 -0.00000 - 70 Torsion 5 1 4 6 -121.82718 -0.00000 - 71 Torsion 5 1 6 8 89.74079 -0.00000 - 72 Torsion 5 4 1 6 121.82718 0.00000 - 73 Torsion 5 4 1 7 66.83526 -0.00000 - 74 Torsion 5 4 6 8 95.48810 0.00000 - 75 Torsion 6 1 2 7 -121.85711 -0.00000 - 76 Torsion 6 2 1 7 121.85711 0.00000 - 77 Torsion 6 4 1 7 -54.99192 -0.00000 - 78 Torsion 7 1 6 8 178.38160 -0.00000 - 79 Torsion 7 2 6 8 -94.43325 0.00000 + 29 Bend 4 1 6 46.80405 0.00000 + 30 Bend 4 1 7 100.71284 0.00000 + 31 Bend 4 6 8 123.54867 0.00000 + 32 Bend 5 1 6 73.51389 0.00000 + 33 Bend 5 1 7 84.11891 0.00000 + 34 Bend 5 4 6 122.04785 0.00000 + 35 Bend 6 1 7 73.52037 0.00000 + 36 Bend 6 2 7 122.07720 0.00000 + 37 Torsion 1 2 6 8 166.77842 0.00000 + 38 Torsion 1 2 6 4 -16.56934 0.00000 + 39 Torsion 1 4 6 8 -165.78957 -0.00000 + 40 Torsion 1 4 6 2 16.56613 -0.00000 + 41 Torsion 1 5 4 6 91.07165 -0.00000 + 42 Torsion 1 6 8 3 134.88515 -0.00000 + 43 Torsion 1 6 2 7 98.76952 0.00000 + 44 Torsion 1 6 4 5 -98.70633 0.00000 + 45 Torsion 1 7 2 6 -91.12039 -0.00000 + 46 Torsion 2 1 4 5 105.41561 0.00000 + 47 Torsion 2 1 4 6 -16.40437 0.00000 + 48 Torsion 2 1 5 4 -78.76525 0.00000 + 49 Torsion 2 1 6 8 -147.28389 0.00000 + 50 Torsion 2 1 6 4 157.21329 0.00000 + 51 Torsion 2 6 8 3 -2.44865 0.00000 + 52 Torsion 2 6 1 4 -157.21329 -0.00000 + 53 Torsion 2 6 1 5 -122.91106 -0.00000 + 54 Torsion 2 6 1 7 -34.27969 -0.00000 + 55 Torsion 2 6 4 5 -82.14020 0.00000 + 56 Torsion 2 7 1 4 78.73773 0.00000 + 57 Torsion 2 7 1 5 114.73500 -0.00000 + 58 Torsion 2 7 1 6 40.22283 -0.00000 + 59 Torsion 3 8 6 4 -178.43397 -0.00000 + 60 Torsion 4 1 2 6 16.40436 -0.00000 + 61 Torsion 4 1 2 7 -105.44811 -0.00000 + 62 Torsion 4 1 6 8 55.50282 0.00000 + 63 Torsion 4 5 1 6 -40.24149 -0.00000 + 64 Torsion 4 5 1 7 -114.76057 -0.00000 + 65 Torsion 4 6 1 5 34.30224 -0.00000 + 66 Torsion 4 6 1 7 122.93360 -0.00000 + 67 Torsion 4 6 2 7 82.20018 0.00000 + 68 Torsion 5 1 2 6 55.00783 -0.00000 + 69 Torsion 5 1 2 7 -66.84464 -0.00000 + 70 Torsion 5 1 4 6 -121.81999 -0.00000 + 71 Torsion 5 1 6 8 89.80506 -0.00000 + 72 Torsion 5 4 1 6 121.81999 0.00000 + 73 Torsion 5 4 1 7 66.82527 -0.00000 + 74 Torsion 5 4 6 8 95.50410 0.00000 + 75 Torsion 6 1 2 7 -121.85247 -0.00000 + 76 Torsion 6 2 1 7 121.85247 0.00000 + 77 Torsion 6 4 1 7 -54.99472 -0.00000 + 78 Torsion 7 1 6 8 178.43642 -0.00000 + 79 Torsion 7 2 6 8 -94.45207 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12155,31 +12149,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 386.6 - Time prior to 1st pass: 386.6 + Time after variat. SCF: 207.9 + Time prior to 1st pass: 207.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323667 -5.19D+01 5.91D-06 1.33D-08 387.6 - 3.38D-06 1.32D-08 - d= 0,ls=0.0,diis 2 -31.9343323744 -7.71D-09 1.23D-06 1.83D-10 388.5 - 5.00D-07 1.31D-10 + d= 0,ls=0.0,diis 1 -31.9343333907 -5.19D+01 8.32D-06 1.96D-08 208.4 + 4.32D-06 1.95D-08 + d= 0,ls=0.0,diis 2 -31.9343334013 -1.06D-08 3.79D-06 1.26D-09 208.9 + 1.05D-06 7.27D-10 + d= 0,ls=0.0,diis 3 -31.9343334009 4.22D-10 2.44D-06 1.43D-09 209.4 + 5.33D-07 7.77D-10 - Total DFT energy = -31.934332374410 - One electron energy = -78.896167088436 - Coulomb energy = 35.358776111960 - Exchange-Corr. energy = -8.392669794868 - Nuclear repulsion energy = 19.995728396934 + Total DFT energy = -31.934333400855 + One electron energy = -78.896270386957 + Coulomb energy = 35.358770110721 + Exchange-Corr. energy = -8.392664167960 + Nuclear repulsion energy = 19.995831043341 - Numeric. integr. density = 15.000000884389 + Numeric. integr. density = 15.000000840078 - Total iterative time = 1.8s + Total iterative time = 1.5s @@ -12189,8 +12185,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-1.8D-08 hess= 2.0D-09 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-2.0D-08 hess= 7.0D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12208,14 +12204,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813517 0.96638934 1.41005663 - 2 h 1.0000 -1.36886809 0.16096377 0.48345877 - 3 h 1.0000 -0.81353162 -3.18226835 -0.62659318 - 4 h 1.0000 1.35067576 -0.21148992 0.53887632 - 5 li 3.0000 2.10854243 0.98126047 -0.67824183 - 6 li 3.0000 -0.17116912 -1.26872238 0.10337519 - 7 li 3.0000 -1.73030294 1.50674029 -0.75713420 - 8 h 1.0000 -0.04590862 -3.28885129 -0.61134840 + 1 li 3.0000 0.10811197 0.96611765 1.41020643 + 2 h 1.0000 -1.36885975 0.16096554 0.48329353 + 3 h 1.0000 -0.81354280 -3.18229913 -0.62649495 + 4 h 1.0000 1.35068370 -0.21152373 0.53878207 + 5 li 3.0000 2.10841647 0.98147836 -0.67822886 + 6 li 3.0000 -0.17114269 -1.26870234 0.10304022 + 7 li 3.0000 -1.73016867 1.50693080 -0.75709752 + 8 h 1.0000 -0.04592525 -3.28894523 -0.61105163 Atomic Mass ----------- @@ -12224,13 +12220,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9957283969 + Effective nuclear repulsion energy (a.u.) 19.9958310433 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1284712419 0.0668156912 0.0350749338 + 0.1285148206 0.0674081627 0.0345627736 NWChem DFT Module @@ -12241,7 +12237,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332374410 + Total DFT energy = -31.934333400855 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -12251,20 +12247,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204346 1.826211 2.664621 0.000001 -0.000005 -0.000021 - 2 h -2.586786 0.304177 0.913605 0.000011 -0.000007 0.000016 - 3 h -1.537352 -6.013615 -1.184089 -0.000025 0.000007 -0.000004 - 4 h 2.552407 -0.399658 1.018329 0.000015 0.000002 -0.000001 - 5 li 3.984567 1.854313 -1.281691 -0.000016 -0.000005 0.000024 - 6 li -0.323463 -2.397538 0.195351 -0.000002 0.000000 -0.000006 - 7 li -3.269798 2.847326 -1.430776 -0.000008 0.000010 -0.000006 - 8 h -0.086755 -6.215028 -1.155281 0.000023 -0.000002 -0.000003 + 1 li 0.204302 1.825698 2.664904 0.000004 -0.000004 -0.000018 + 2 h -2.586770 0.304181 0.913292 0.000009 -0.000005 0.000013 + 3 h -1.537373 -6.013673 -1.183904 -0.000030 0.000007 -0.000004 + 4 h 2.552422 -0.399722 1.018150 0.000015 0.000002 -0.000001 + 5 li 3.984329 1.854725 -1.281667 -0.000016 -0.000005 0.000025 + 6 li -0.323413 -2.397500 0.194718 -0.000001 -0.000002 -0.000007 + 7 li -3.269545 2.847686 -1.430707 -0.000010 0.000010 -0.000005 + 8 h -0.086786 -6.215205 -1.154720 0.000028 -0.000003 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 51 -31.93433237 -1.6D-08 0.00003 0.00000 0.00041 0.00118 391.1 +@ 51 -31.93433340 -1.3D-08 0.00003 0.00000 0.00050 0.00152 210.7 ok @@ -12276,88 +12272,89 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92063 -0.00000 - 2 Stretch 1 4 1.92101 -0.00000 - 3 Stretch 1 5 2.89186 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89284 0.00000 - 6 Stretch 2 6 1.90340 -0.00000 - 7 Stretch 2 7 1.86570 0.00001 + 1 Stretch 1 2 1.92065 -0.00000 + 2 Stretch 1 4 1.92099 -0.00000 + 3 Stretch 1 5 2.89189 -0.00001 + 4 Stretch 1 6 2.60405 -0.00000 + 5 Stretch 1 7 2.89292 0.00000 + 6 Stretch 2 6 1.90344 0.00000 + 7 Stretch 2 7 1.86567 0.00001 8 Stretch 3 8 0.77514 0.00003 - 9 Stretch 4 5 1.86504 -0.00001 - 10 Stretch 4 6 1.90353 0.00000 - 11 Stretch 6 8 2.14650 -0.00000 - 12 Bend 1 2 6 85.83811 0.00000 - 13 Bend 1 2 7 99.63021 0.00000 - 14 Bend 1 4 5 99.59353 -0.00000 - 15 Bend 1 4 6 85.82431 -0.00000 - 16 Bend 1 5 4 40.91895 0.00000 - 17 Bend 1 6 8 165.60580 0.00000 - 18 Bend 1 6 2 47.35855 -0.00000 - 19 Bend 1 6 4 47.36951 -0.00000 - 20 Bend 1 7 2 40.88701 -0.00000 - 21 Bend 2 1 4 91.23170 0.00000 - 22 Bend 2 1 5 100.70361 0.00000 - 23 Bend 2 1 6 46.80334 0.00000 - 24 Bend 2 1 7 39.48277 0.00000 - 25 Bend 2 6 8 144.10680 -0.00000 - 26 Bend 2 6 4 92.30427 -0.00000 - 27 Bend 3 8 6 79.59245 -0.00000 - 28 Bend 4 1 5 39.48753 -0.00000 - 29 Bend 4 1 6 46.80618 0.00000 - 30 Bend 4 1 7 100.71057 0.00000 - 31 Bend 4 6 8 123.52046 0.00000 - 32 Bend 5 1 6 73.51604 0.00000 - 33 Bend 5 1 7 84.12602 0.00000 - 34 Bend 5 4 6 122.05738 0.00000 - 35 Bend 6 1 7 73.51558 0.00000 - 36 Bend 6 2 7 122.06783 0.00000 - 37 Torsion 1 2 6 8 166.77548 0.00000 - 38 Torsion 1 2 6 4 -16.56595 0.00000 - 39 Torsion 1 4 6 8 -165.78618 -0.00000 - 40 Torsion 1 4 6 2 16.56295 -0.00000 - 41 Torsion 1 5 4 6 91.07248 -0.00000 - 42 Torsion 1 6 8 3 135.05125 -0.00000 - 43 Torsion 1 6 2 7 98.76266 0.00000 - 44 Torsion 1 6 4 5 -98.71053 0.00000 - 45 Torsion 1 7 2 6 -91.11396 -0.00000 - 46 Torsion 2 1 4 5 105.42881 0.00000 - 47 Torsion 2 1 4 6 -16.40041 0.00000 - 48 Torsion 2 1 5 4 -78.75547 0.00000 - 49 Torsion 2 1 6 8 -147.34884 0.00000 - 50 Torsion 2 1 6 4 157.21868 0.00000 - 51 Torsion 2 6 8 3 -2.34337 0.00000 - 52 Torsion 2 6 1 4 -157.21868 -0.00000 - 53 Torsion 2 6 1 5 -122.92448 -0.00000 - 54 Torsion 2 6 1 7 -34.28467 -0.00000 - 55 Torsion 2 6 4 5 -82.14758 0.00000 - 56 Torsion 2 7 1 4 78.74453 0.00000 - 57 Torsion 2 7 1 5 114.74115 -0.00000 - 58 Torsion 2 7 1 6 40.22860 -0.00000 - 59 Torsion 3 8 6 4 -178.33761 0.00000 - 60 Torsion 4 1 2 6 16.40119 -0.00000 - 61 Torsion 4 1 2 7 -105.44146 -0.00000 - 62 Torsion 4 1 6 8 55.43247 0.00000 - 63 Torsion 4 5 1 6 -40.23780 -0.00000 - 64 Torsion 4 5 1 7 -114.74986 -0.00000 - 65 Torsion 4 6 1 5 34.29420 -0.00000 - 66 Torsion 4 6 1 7 122.93401 -0.00000 - 67 Torsion 4 6 2 7 82.19671 0.00000 - 68 Torsion 5 1 2 6 54.99883 -0.00000 - 69 Torsion 5 1 2 7 -66.84382 -0.00000 - 70 Torsion 5 1 4 6 -121.82922 -0.00000 - 71 Torsion 5 1 6 8 89.72668 -0.00000 - 72 Torsion 5 4 1 6 121.82922 0.00000 - 73 Torsion 5 4 1 7 66.83752 -0.00000 - 74 Torsion 5 4 6 8 95.50329 0.00000 - 75 Torsion 6 1 2 7 -121.84265 -0.00000 - 76 Torsion 6 2 1 7 121.84265 0.00000 - 77 Torsion 6 4 1 7 -54.99170 -0.00000 - 78 Torsion 7 1 6 8 178.36649 0.00000 - 79 Torsion 7 2 6 8 -94.46186 0.00000 + 9 Stretch 4 5 1.86508 -0.00001 + 10 Stretch 4 6 1.90354 0.00000 + 11 Stretch 6 8 2.14639 -0.00000 + 12 Bend 1 2 6 85.83636 0.00000 + 13 Bend 1 2 7 99.63387 0.00000 + 14 Bend 1 4 5 99.59419 -0.00000 + 15 Bend 1 4 6 85.82393 -0.00000 + 16 Bend 1 5 4 40.91794 0.00000 + 17 Bend 1 6 8 165.58504 0.00000 + 18 Bend 1 6 2 47.35913 -0.00000 + 19 Bend 1 6 4 47.36929 -0.00000 + 20 Bend 1 7 2 40.88560 -0.00000 + 21 Bend 2 1 4 91.23200 0.00000 + 22 Bend 2 1 5 100.69702 0.00000 + 23 Bend 2 1 6 46.80451 0.00000 + 24 Bend 2 1 7 39.48053 0.00000 + 25 Bend 2 6 8 144.10837 -0.00000 + 26 Bend 2 6 4 92.30321 -0.00000 + 27 Bend 3 8 6 79.59295 -0.00000 + 28 Bend 4 1 5 39.48787 -0.00000 + 29 Bend 4 1 6 46.80678 0.00000 + 30 Bend 4 1 7 100.70671 0.00000 + 31 Bend 4 6 8 123.52172 0.00000 + 32 Bend 5 1 6 73.51432 0.00000 + 33 Bend 5 1 7 84.11722 0.00000 + 34 Bend 5 4 6 122.05149 0.00000 + 35 Bend 6 1 7 73.51443 0.00000 + 36 Bend 6 2 7 122.06704 0.00000 + 37 Torsion 1 2 6 8 166.72737 0.00000 + 38 Torsion 1 2 6 4 -16.57063 0.00000 + 39 Torsion 1 4 6 8 -165.75071 -0.00000 + 40 Torsion 1 4 6 2 16.56785 -0.00000 + 41 Torsion 1 5 4 6 91.07139 -0.00000 + 42 Torsion 1 6 8 3 134.98141 -0.00000 + 43 Torsion 1 6 2 7 98.76587 0.00000 + 44 Torsion 1 6 4 5 -98.71096 0.00000 + 45 Torsion 1 7 2 6 -91.11403 -0.00000 + 46 Torsion 2 1 4 5 105.41776 0.00000 + 47 Torsion 2 1 4 6 -16.40543 0.00000 + 48 Torsion 2 1 5 4 -78.76452 -0.00000 + 49 Torsion 2 1 6 8 -147.27097 0.00000 + 50 Torsion 2 1 6 4 157.21197 0.00000 + 51 Torsion 2 6 8 3 -2.29889 0.00000 + 52 Torsion 2 6 1 4 -157.21197 -0.00000 + 53 Torsion 2 6 1 5 -122.91459 -0.00000 + 54 Torsion 2 6 1 7 -34.28347 -0.00000 + 55 Torsion 2 6 4 5 -82.14311 0.00000 + 56 Torsion 2 7 1 4 78.74898 0.00000 + 57 Torsion 2 7 1 5 114.74357 -0.00000 + 58 Torsion 2 7 1 6 40.23034 -0.00000 + 59 Torsion 3 8 6 4 -178.34516 -0.00000 + 60 Torsion 4 1 2 6 16.40606 -0.00000 + 61 Torsion 4 1 2 7 -105.43559 -0.00000 + 62 Torsion 4 1 6 8 55.51706 0.00000 + 63 Torsion 4 5 1 6 -40.24187 -0.00000 + 64 Torsion 4 5 1 7 -114.75521 -0.00000 + 65 Torsion 4 6 1 5 34.29738 -0.00000 + 66 Torsion 4 6 1 7 122.92850 0.00000 + 67 Torsion 4 6 2 7 82.19523 0.00000 + 68 Torsion 5 1 2 6 55.00547 -0.00000 + 69 Torsion 5 1 2 7 -66.83619 -0.00000 + 70 Torsion 5 1 4 6 -121.82320 -0.00000 + 71 Torsion 5 1 6 8 89.81444 -0.00000 + 72 Torsion 5 4 1 6 121.82320 0.00000 + 73 Torsion 5 4 1 7 66.82792 -0.00000 + 74 Torsion 5 4 6 8 95.53834 0.00000 + 75 Torsion 6 1 2 7 -121.84166 -0.00000 + 76 Torsion 6 2 1 7 121.84166 0.00000 + 77 Torsion 6 4 1 7 -54.99527 -0.00000 + 78 Torsion 7 1 6 8 178.44556 0.00000 + 79 Torsion 7 2 6 8 -94.50677 0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module @@ -12366,31 +12363,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 391.2 - Time prior to 1st pass: 391.2 + Time after variat. SCF: 210.8 + Time prior to 1st pass: 210.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323805 -5.19D+01 2.11D-06 5.61D-10 392.2 - 1.07D-06 6.53D-10 - d= 0,ls=0.0,diis 2 -31.9343323809 -3.71D-10 1.32D-06 1.54D-10 393.1 - 3.35D-07 1.07D-10 + d= 0,ls=0.0,diis 1 -31.9343334138 -5.19D+01 8.95D-06 1.44D-08 211.3 + 4.53D-06 1.44D-08 + d= 0,ls=0.0,diis 2 -31.9343334237 -9.89D-09 3.76D-06 7.29D-10 211.8 + 8.47D-07 4.09D-10 - Total DFT energy = -31.934332380851 - One electron energy = -78.896071377143 - Coulomb energy = 35.358725912113 - Exchange-Corr. energy = -8.392669769875 - Nuclear repulsion energy = 19.995682854054 + Total DFT energy = -31.934333423730 + One electron energy = -78.896752408121 + Coulomb energy = 35.359053885533 + Exchange-Corr. energy = -8.392667333160 + Nuclear repulsion energy = 19.996032432018 - Numeric. integr. density = 15.000000871309 + Numeric. integr. density = 15.000000873375 - Total iterative time = 1.9s + Total iterative time = 1.1s @@ -12400,8 +12397,9 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-8.5D-09 hess= 2.0D-09 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-2.6D-08 hess= 2.9D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12418,14 +12416,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813686 0.96633524 1.41010767 - 2 h 1.0000 -1.36892401 0.16103080 0.48340812 - 3 h 1.0000 -0.81344073 -3.18237174 -0.62653641 - 4 h 1.0000 1.35059118 -0.21153179 0.53883954 - 5 li 3.0000 2.10851635 0.98122663 -0.67829382 - 6 li 3.0000 -0.17125856 -1.26870612 0.10332802 - 7 li 3.0000 -1.73023796 1.50689803 -0.75707367 - 8 h 1.0000 -0.04581017 -3.28885914 -0.61133016 + 1 li 3.0000 0.10815744 0.96612052 1.41039742 + 2 h 1.0000 -1.36910109 0.16112777 0.48355490 + 3 h 1.0000 -0.81324363 -3.18206273 -0.62713978 + 4 h 1.0000 1.35053354 -0.21158618 0.53872011 + 5 li 3.0000 2.10833909 0.98113661 -0.67858161 + 6 li 3.0000 -0.17153872 -1.26861875 0.10320492 + 7 li 3.0000 -1.72991964 1.50679776 -0.75711239 + 8 h 1.0000 -0.04565402 -3.28889309 -0.61059428 Atomic Mass ----------- @@ -12434,13 +12432,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9956828541 + Effective nuclear repulsion energy (a.u.) 19.9960324320 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1282866069 0.0671409923 0.0351218678 + 0.1278386266 0.0659405256 0.0345176893 NWChem DFT Module @@ -12451,7 +12449,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332380851 + Total DFT energy = -31.934333423730 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -12461,20 +12459,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204349 1.826109 2.664717 0.000002 -0.000005 -0.000019 - 2 h -2.586891 0.304304 0.913509 0.000009 -0.000006 0.000014 - 3 h -1.537180 -6.013811 -1.183982 -0.000020 0.000006 -0.000004 - 4 h 2.552247 -0.399737 1.018259 0.000013 0.000002 -0.000000 - 5 li 3.984518 1.854249 -1.281789 -0.000014 -0.000005 0.000022 - 6 li -0.323632 -2.397507 0.195262 -0.000001 0.000001 -0.000006 - 7 li -3.269676 2.847624 -1.430662 -0.000007 0.000009 -0.000005 - 8 h -0.086569 -6.215043 -1.155246 0.000018 -0.000001 -0.000003 + 1 li 0.204388 1.825703 2.665265 0.000001 -0.000006 -0.000015 + 2 h -2.587226 0.304487 0.913786 0.000003 -0.000002 0.000010 + 3 h -1.536808 -6.013227 -1.185122 -0.000042 0.000010 -0.000004 + 4 h 2.552138 -0.399840 1.018033 0.000018 0.000003 -0.000002 + 5 li 3.984183 1.854079 -1.282333 -0.000011 -0.000005 0.000020 + 6 li -0.324161 -2.397342 0.195029 -0.000005 0.000001 -0.000006 + 7 li -3.269074 2.847435 -1.430735 -0.000005 0.000002 -0.000001 + 8 h -0.086274 -6.215107 -1.153856 0.000041 -0.000004 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 52 -31.93433238 -6.4D-09 0.00002 0.00000 0.00013 0.00030 395.7 +@ 52 -31.93433342 -2.3D-08 0.00004 0.00001 0.00049 0.00122 213.2 ok @@ -12486,86 +12484,91 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92068 -0.00000 - 2 Stretch 1 4 1.92098 -0.00000 - 3 Stretch 1 5 2.89191 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89284 0.00000 + 1 Stretch 1 2 1.92077 -0.00000 + 2 Stretch 1 4 1.92102 -0.00000 + 3 Stretch 1 5 2.89219 -0.00001 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89292 0.00000 6 Stretch 2 6 1.90342 -0.00000 - 7 Stretch 2 7 1.86566 0.00001 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86508 -0.00001 - 10 Stretch 4 6 1.90350 0.00000 - 11 Stretch 6 8 2.14651 -0.00000 - 12 Bend 1 2 6 85.83641 0.00000 - 13 Bend 1 2 7 99.62944 0.00000 - 14 Bend 1 4 5 99.59559 -0.00000 - 15 Bend 1 4 6 85.82563 -0.00000 - 16 Bend 1 5 4 40.91709 0.00000 - 17 Bend 1 6 8 165.59777 0.00000 - 18 Bend 1 6 2 47.35983 -0.00000 - 19 Bend 1 6 4 47.36889 -0.00000 - 20 Bend 1 7 2 40.88836 -0.00000 - 21 Bend 2 1 4 91.23055 0.00000 - 22 Bend 2 1 5 100.70086 0.00000 - 23 Bend 2 1 6 46.80376 0.00000 - 24 Bend 2 1 7 39.48220 0.00000 - 25 Bend 2 6 8 144.11358 -0.00000 - 26 Bend 2 6 4 92.30399 -0.00000 - 27 Bend 3 8 6 79.59301 -0.00000 - 28 Bend 4 1 5 39.48732 -0.00000 - 29 Bend 4 1 6 46.80548 0.00000 - 30 Bend 4 1 7 100.70888 0.00000 - 31 Bend 4 6 8 123.51405 0.00000 - 32 Bend 5 1 6 73.51540 0.00000 - 33 Bend 5 1 7 84.12340 0.00000 - 34 Bend 5 4 6 122.05736 0.00000 - 35 Bend 6 1 7 73.51620 0.00000 - 36 Bend 6 2 7 122.06980 0.00000 - 37 Torsion 1 2 6 8 166.77056 0.00000 - 38 Torsion 1 2 6 4 -16.56882 0.00000 - 39 Torsion 1 4 6 8 -165.78079 -0.00000 - 40 Torsion 1 4 6 2 16.56634 -0.00000 - 41 Torsion 1 5 4 6 91.07536 -0.00000 - 42 Torsion 1 6 8 3 135.05480 -0.00000 - 43 Torsion 1 6 2 7 98.76073 0.00000 - 44 Torsion 1 6 4 5 -98.71380 0.00000 - 45 Torsion 1 7 2 6 -91.11180 -0.00000 - 46 Torsion 2 1 4 5 105.42591 0.00000 - 47 Torsion 2 1 4 6 -16.40353 0.00000 - 48 Torsion 2 1 5 4 -78.75701 -0.00000 - 49 Torsion 2 1 6 8 -147.36146 0.00000 - 50 Torsion 2 1 6 4 157.21438 0.00000 - 51 Torsion 2 6 8 3 -2.34823 0.00000 - 52 Torsion 2 6 1 4 -157.21438 -0.00000 - 53 Torsion 2 6 1 5 -122.92032 -0.00000 - 54 Torsion 2 6 1 7 -34.28334 -0.00000 - 55 Torsion 2 6 4 5 -82.14745 0.00000 - 56 Torsion 2 7 1 4 78.74456 0.00000 - 57 Torsion 2 7 1 5 114.74046 -0.00000 - 58 Torsion 2 7 1 6 40.22787 -0.00000 - 59 Torsion 3 8 6 4 -178.34523 0.00000 - 60 Torsion 4 1 2 6 16.40400 -0.00000 - 61 Torsion 4 1 2 7 -105.44037 -0.00000 - 62 Torsion 4 1 6 8 55.42415 0.00000 - 63 Torsion 4 5 1 6 -40.23728 -0.00000 - 64 Torsion 4 5 1 7 -114.75074 -0.00000 - 65 Torsion 4 6 1 5 34.29406 -0.00000 - 66 Torsion 4 6 1 7 122.93104 0.00000 - 67 Torsion 4 6 2 7 82.19191 0.00000 - 68 Torsion 5 1 2 6 55.00166 -0.00000 - 69 Torsion 5 1 2 7 -66.84271 -0.00000 - 70 Torsion 5 1 4 6 -121.82944 -0.00000 - 71 Torsion 5 1 6 8 89.71822 -0.00000 - 72 Torsion 5 4 1 6 121.82944 0.00000 - 73 Torsion 5 4 1 7 66.83519 -0.00000 - 74 Torsion 5 4 6 8 95.50542 0.00000 - 75 Torsion 6 1 2 7 -121.84438 -0.00000 - 76 Torsion 6 2 1 7 121.84438 0.00000 - 77 Torsion 6 4 1 7 -54.99426 -0.00000 - 78 Torsion 7 1 6 8 178.35519 0.00000 - 79 Torsion 7 2 6 8 -94.46871 0.00000 + 7 Stretch 2 7 1.86555 0.00000 + 8 Stretch 3 8 0.77516 0.00004 + 9 Stretch 4 5 1.86512 -0.00001 + 10 Stretch 4 6 1.90360 0.00000 + 11 Stretch 6 8 2.14636 -0.00000 + 12 Bend 1 2 6 85.83317 0.00000 + 13 Bend 1 2 7 99.63391 0.00000 + 14 Bend 1 4 5 99.60608 -0.00000 + 15 Bend 1 4 6 85.82102 -0.00000 + 16 Bend 1 5 4 40.91168 0.00000 + 17 Bend 1 6 8 165.56002 0.00000 + 18 Bend 1 6 2 47.36297 0.00000 + 19 Bend 1 6 4 47.37018 -0.00000 + 20 Bend 1 7 2 40.88869 -0.00000 + 21 Bend 2 1 4 91.23236 0.00000 + 22 Bend 2 1 5 100.69263 0.00000 + 23 Bend 2 1 6 46.80386 -0.00000 + 24 Bend 2 1 7 39.47739 0.00000 + 25 Bend 2 6 8 144.13274 -0.00000 + 26 Bend 2 6 4 92.30678 0.00000 + 27 Bend 3 8 6 79.58951 -0.00000 + 28 Bend 4 1 5 39.48225 -0.00000 + 29 Bend 4 1 6 46.80879 0.00000 + 30 Bend 4 1 7 100.69119 0.00000 + 31 Bend 4 6 8 123.49410 0.00000 + 32 Bend 5 1 6 73.51059 0.00000 + 33 Bend 5 1 7 84.10371 0.00000 + 34 Bend 5 4 6 122.04906 0.00000 + 35 Bend 6 1 7 73.50304 0.00000 + 36 Bend 6 2 7 122.04724 -0.00000 + 37 Torsion 1 2 6 8 166.71762 0.00000 + 38 Torsion 1 2 6 4 -16.57419 0.00000 + 39 Torsion 1 4 6 8 -165.73990 -0.00000 + 40 Torsion 1 4 6 2 16.57221 -0.00000 + 41 Torsion 1 5 4 6 91.07496 -0.00000 + 42 Torsion 1 6 8 3 135.12152 -0.00000 + 43 Torsion 1 6 2 7 98.76348 0.00000 + 44 Torsion 1 6 4 5 -98.72311 0.00000 + 45 Torsion 1 7 2 6 -91.10665 -0.00000 + 46 Torsion 2 1 4 5 105.41203 0.00000 + 47 Torsion 2 1 4 6 -16.40849 0.00000 + 48 Torsion 2 1 5 4 -78.76827 -0.00000 + 49 Torsion 2 1 6 8 -147.32851 0.00000 + 50 Torsion 2 1 6 4 157.20736 0.00000 + 51 Torsion 2 6 8 3 -2.20712 0.00000 + 52 Torsion 2 6 1 4 -157.20736 -0.00000 + 53 Torsion 2 6 1 5 -122.91275 -0.00000 + 54 Torsion 2 6 1 7 -34.29188 -0.00000 + 55 Torsion 2 6 4 5 -82.15091 0.00000 + 56 Torsion 2 7 1 4 78.76801 0.00000 + 57 Torsion 2 7 1 5 114.75688 -0.00000 + 58 Torsion 2 7 1 6 40.24348 0.00000 + 59 Torsion 3 8 6 4 -178.26209 0.00000 + 60 Torsion 4 1 2 6 16.40985 -0.00000 + 61 Torsion 4 1 2 7 -105.41122 0.00000 + 62 Torsion 4 1 6 8 55.46413 0.00000 + 63 Torsion 4 5 1 6 -40.24581 -0.00000 + 64 Torsion 4 5 1 7 -114.75113 -0.00000 + 65 Torsion 4 6 1 5 34.29461 -0.00000 + 66 Torsion 4 6 1 7 122.91548 0.00000 + 67 Torsion 4 6 2 7 82.18930 0.00000 + 68 Torsion 5 1 2 6 55.00442 -0.00000 + 69 Torsion 5 1 2 7 -66.81666 -0.00000 + 70 Torsion 5 1 4 6 -121.82052 -0.00000 + 71 Torsion 5 1 6 8 89.75875 -0.00000 + 72 Torsion 5 4 1 6 121.82052 0.00000 + 73 Torsion 5 4 1 7 66.82221 0.00000 + 74 Torsion 5 4 6 8 95.53699 0.00000 + 75 Torsion 6 1 2 7 -121.82107 0.00000 + 76 Torsion 6 2 1 7 121.82107 -0.00000 + 77 Torsion 6 4 1 7 -54.99831 -0.00000 + 78 Torsion 7 1 6 8 178.37961 0.00000 + 79 Torsion 7 2 6 8 -94.51890 0.00000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12576,31 +12579,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 395.8 - Time prior to 1st pass: 395.8 + Time after variat. SCF: 213.3 + Time prior to 1st pass: 213.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323869 -5.19D+01 3.58D-06 5.74D-10 396.7 - 1.15D-06 5.62D-10 - d= 0,ls=0.0,diis 2 -31.9343323870 -5.07D-11 2.19D-06 4.08D-10 397.7 - 4.03D-07 2.33D-10 + d= 0,ls=0.0,diis 1 -31.9343334326 -5.19D+01 1.29D-05 1.37D-08 213.9 + 5.89D-06 1.48D-08 + d= 0,ls=0.0,diis 2 -31.9343334429 -1.02D-08 7.81D-06 3.00D-09 214.4 + 1.57D-06 1.72D-09 + d= 0,ls=0.0,diis 3 -31.9343334425 3.91D-10 4.42D-06 2.99D-09 214.8 + 7.62D-07 1.72D-09 - Total DFT energy = -31.934332386966 - One electron energy = -78.896086031345 - Coulomb energy = 35.358727338356 - Exchange-Corr. energy = -8.392668421062 - Nuclear repulsion energy = 19.995694727086 + Total DFT energy = -31.934333442500 + One electron energy = -78.896814919289 + Coulomb energy = 35.359086227249 + Exchange-Corr. energy = -8.392671032848 + Nuclear repulsion energy = 19.996066282387 - Numeric. integr. density = 15.000000872987 + Numeric. integr. density = 15.000000853232 - Total iterative time = 1.9s + Total iterative time = 1.5s @@ -12610,8 +12615,13 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-7.0D-09 hess= 9.1D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-3.7D-08 hess= 1.8D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12628,14 +12638,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10814435 0.96631845 1.41016517 - 2 h 1.0000 -1.36898109 0.16110689 0.48343960 - 3 h 1.0000 -0.81334333 -3.18242140 -0.62656257 - 4 h 1.0000 1.35051802 -0.21156928 0.53883065 - 5 li 3.0000 2.10847429 0.98113532 -0.67837992 - 6 li 3.0000 -0.17137634 -1.26867950 0.10334274 - 7 li 3.0000 -1.73016013 1.50696128 -0.75706582 - 8 h 1.0000 -0.04570281 -3.28882984 -0.61132057 + 1 li 3.0000 0.10816437 0.96598103 1.41070083 + 2 h 1.0000 -1.36947826 0.16147184 0.48358391 + 3 h 1.0000 -0.81271055 -3.18238345 -0.62706326 + 4 h 1.0000 1.35008274 -0.21180009 0.53856205 + 5 li 3.0000 2.10820476 0.98071628 -0.67900600 + 6 li 3.0000 -0.17218264 -1.26851578 0.10323418 + 7 li 3.0000 -1.72944820 1.50725373 -0.75696028 + 8 h 1.0000 -0.04505925 -3.28870164 -0.61060214 Atomic Mass ----------- @@ -12644,13 +12654,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9956947271 + Effective nuclear repulsion energy (a.u.) 19.9960662824 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1280049426 0.0670721024 0.0350991041 + 0.1267053012 0.0659371425 0.0347458873 NWChem DFT Module @@ -12661,7 +12671,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332386966 + Total DFT energy = -31.934333442500 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -12671,20 +12681,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204363 1.826077 2.664826 0.000002 -0.000006 -0.000018 - 2 h -2.586999 0.304448 0.913568 0.000008 -0.000006 0.000013 - 3 h -1.536996 -6.013904 -1.184032 -0.000019 0.000006 -0.000004 - 4 h 2.552109 -0.399808 1.018242 0.000012 0.000002 -0.000000 - 5 li 3.984439 1.854077 -1.281952 -0.000013 -0.000005 0.000021 - 6 li -0.323854 -2.397457 0.195289 -0.000000 0.000001 -0.000005 - 7 li -3.269529 2.847744 -1.430647 -0.000007 0.000009 -0.000004 - 8 h -0.086366 -6.214987 -1.155228 0.000017 -0.000001 -0.000003 + 1 li 0.204401 1.825439 2.665838 0.000003 -0.000002 -0.000009 + 2 h -2.587939 0.305138 0.913841 -0.000007 -0.000000 0.000001 + 3 h -1.535800 -6.013833 -1.184978 -0.000037 0.000009 -0.000004 + 4 h 2.551286 -0.400244 1.017735 0.000011 0.000001 -0.000002 + 5 li 3.983929 1.853285 -1.283135 -0.000004 -0.000001 0.000013 + 6 li -0.325378 -2.397147 0.195084 -0.000003 -0.000001 -0.000003 + 7 li -3.268183 2.848297 -1.430448 0.000001 -0.000002 0.000007 + 8 h -0.085150 -6.214745 -1.153871 0.000038 -0.000004 -0.000002 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 53 -31.93433239 -6.1D-09 0.00002 0.00000 0.00011 0.00022 400.2 +@ 53 -31.93433344 -1.9D-08 0.00004 0.00000 0.00063 0.00122 216.2 ok @@ -12696,86 +12706,91 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92070 -0.00000 - 2 Stretch 1 4 1.92097 -0.00000 - 3 Stretch 1 5 2.89198 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89284 0.00000 - 6 Stretch 2 6 1.90342 -0.00000 - 7 Stretch 2 7 1.86564 0.00001 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86511 -0.00001 - 10 Stretch 4 6 1.90350 0.00000 - 11 Stretch 6 8 2.14652 -0.00000 - 12 Bend 1 2 6 85.83560 0.00000 - 13 Bend 1 2 7 99.62965 0.00000 - 14 Bend 1 4 5 99.59816 -0.00000 - 15 Bend 1 4 6 85.82594 -0.00000 - 16 Bend 1 5 4 40.91528 0.00000 - 17 Bend 1 6 8 165.59113 0.00000 - 18 Bend 1 6 2 47.36057 -0.00000 - 19 Bend 1 6 4 47.36866 -0.00000 - 20 Bend 1 7 2 40.88880 -0.00000 - 21 Bend 2 1 4 91.23006 0.00000 - 22 Bend 2 1 5 100.69845 0.00000 - 23 Bend 2 1 6 46.80383 0.00000 - 24 Bend 2 1 7 39.48155 0.00000 - 25 Bend 2 6 8 144.12193 -0.00000 - 26 Bend 2 6 4 92.30403 -0.00000 - 27 Bend 3 8 6 79.59346 -0.00000 - 28 Bend 4 1 5 39.48656 -0.00000 - 29 Bend 4 1 6 46.80539 0.00000 - 30 Bend 4 1 7 100.70557 0.00000 - 31 Bend 4 6 8 123.50561 0.00000 - 32 Bend 5 1 6 73.51414 0.00000 - 33 Bend 5 1 7 84.11937 0.00000 - 34 Bend 5 4 6 122.05583 0.00000 - 35 Bend 6 1 7 73.51454 0.00000 - 36 Bend 6 2 7 122.06700 0.00000 - 37 Torsion 1 2 6 8 166.77088 0.00000 - 38 Torsion 1 2 6 4 -16.57033 0.00000 - 39 Torsion 1 4 6 8 -165.77960 -0.00000 - 40 Torsion 1 4 6 2 16.56812 -0.00000 - 41 Torsion 1 5 4 6 91.07707 -0.00000 - 42 Torsion 1 6 8 3 135.07832 -0.00000 - 43 Torsion 1 6 2 7 98.76040 0.00000 - 44 Torsion 1 6 4 5 -98.71698 0.00000 - 45 Torsion 1 7 2 6 -91.11045 -0.00000 - 46 Torsion 2 1 4 5 105.42288 0.00000 - 47 Torsion 2 1 4 6 -16.40510 0.00000 - 48 Torsion 2 1 5 4 -78.75897 -0.00000 - 49 Torsion 2 1 6 8 -147.38630 0.00000 - 50 Torsion 2 1 6 4 157.21217 0.00000 - 51 Torsion 2 6 8 3 -2.34913 0.00000 - 52 Torsion 2 6 1 4 -157.21217 -0.00000 - 53 Torsion 2 6 1 5 -122.91786 -0.00000 - 54 Torsion 2 6 1 7 -34.28440 -0.00000 - 55 Torsion 2 6 4 5 -82.14887 0.00000 - 56 Torsion 2 7 1 4 78.74771 0.00000 - 57 Torsion 2 7 1 5 114.74235 -0.00000 - 58 Torsion 2 7 1 6 40.22990 -0.00000 - 59 Torsion 3 8 6 4 -178.34432 0.00000 - 60 Torsion 4 1 2 6 16.40553 -0.00000 - 61 Torsion 4 1 2 7 -105.43588 -0.00000 - 62 Torsion 4 1 6 8 55.40153 0.00000 - 63 Torsion 4 5 1 6 -40.23829 -0.00000 - 64 Torsion 4 5 1 7 -114.75117 -0.00000 - 65 Torsion 4 6 1 5 34.29431 -0.00000 - 66 Torsion 4 6 1 7 122.92777 0.00000 - 67 Torsion 4 6 2 7 82.19007 0.00000 - 68 Torsion 5 1 2 6 55.00276 -0.00000 - 69 Torsion 5 1 2 7 -66.83865 -0.00000 - 70 Torsion 5 1 4 6 -121.82798 -0.00000 - 71 Torsion 5 1 6 8 89.69584 -0.00000 - 72 Torsion 5 4 1 6 121.82798 0.00000 - 73 Torsion 5 4 1 7 66.83229 -0.00000 - 74 Torsion 5 4 6 8 95.50342 0.00000 - 75 Torsion 6 1 2 7 -121.84141 -0.00000 - 76 Torsion 6 2 1 7 121.84141 0.00000 - 77 Torsion 6 4 1 7 -54.99569 -0.00000 - 78 Torsion 7 1 6 8 178.32930 0.00000 - 79 Torsion 7 2 6 8 -94.46871 0.00000 + 1 Stretch 1 2 1.92099 0.00000 + 2 Stretch 1 4 1.92098 -0.00000 + 3 Stretch 1 5 2.89262 -0.00000 + 4 Stretch 1 6 2.60404 -0.00000 + 5 Stretch 1 7 2.89284 -0.00000 + 6 Stretch 2 6 1.90343 0.00000 + 7 Stretch 2 7 1.86538 -0.00000 + 8 Stretch 3 8 0.77515 0.00004 + 9 Stretch 4 5 1.86529 -0.00001 + 10 Stretch 4 6 1.90354 0.00000 + 11 Stretch 6 8 2.14636 -0.00000 + 12 Bend 1 2 6 85.82648 -0.00000 + 13 Bend 1 2 7 99.62831 -0.00000 + 14 Bend 1 4 5 99.62153 -0.00000 + 15 Bend 1 4 6 85.82393 -0.00000 + 16 Bend 1 5 4 40.90103 0.00000 + 17 Bend 1 6 8 165.52402 0.00000 + 18 Bend 1 6 2 47.36975 0.00000 + 19 Bend 1 6 4 47.36910 -0.00000 + 20 Bend 1 7 2 40.89654 0.00000 + 21 Bend 2 1 4 91.22671 0.00000 + 22 Bend 2 1 5 100.68010 0.00000 + 23 Bend 2 1 6 46.80377 -0.00000 + 24 Bend 2 1 7 39.47515 -0.00000 + 25 Bend 2 6 8 144.17579 -0.00000 + 26 Bend 2 6 4 92.30834 0.00000 + 27 Bend 3 8 6 79.59028 -0.00000 + 28 Bend 4 1 5 39.47744 -0.00000 + 29 Bend 4 1 6 46.80697 0.00000 + 30 Bend 4 1 7 100.67270 0.00000 + 31 Bend 4 6 8 123.44892 0.00000 + 32 Bend 5 1 6 73.50601 0.00000 + 33 Bend 5 1 7 84.08420 0.00000 + 34 Bend 5 4 6 122.04974 0.00000 + 35 Bend 6 1 7 73.49740 -0.00000 + 36 Bend 6 2 7 122.03911 -0.00000 + 37 Torsion 1 2 6 8 166.72115 0.00000 + 38 Torsion 1 2 6 4 -16.58705 0.00000 + 39 Torsion 1 4 6 8 -165.73276 -0.00000 + 40 Torsion 1 4 6 2 16.58723 -0.00000 + 41 Torsion 1 5 4 6 91.08828 -0.00000 + 42 Torsion 1 6 8 3 135.22661 0.00000 + 43 Torsion 1 6 2 7 98.75252 -0.00000 + 44 Torsion 1 6 4 5 -98.74317 0.00000 + 45 Torsion 1 7 2 6 -91.09365 0.00000 + 46 Torsion 2 1 4 5 105.40052 0.00000 + 47 Torsion 2 1 4 6 -16.42143 0.00000 + 48 Torsion 2 1 5 4 -78.77294 -0.00000 + 49 Torsion 2 1 6 8 -147.46549 0.00000 + 50 Torsion 2 1 6 4 157.18881 0.00000 + 51 Torsion 2 6 8 3 -2.23845 0.00000 + 52 Torsion 2 6 1 4 -157.18881 -0.00000 + 53 Torsion 2 6 1 5 -122.89785 -0.00000 + 54 Torsion 2 6 1 7 -34.29514 0.00000 + 55 Torsion 2 6 4 5 -82.15595 0.00000 + 56 Torsion 2 7 1 4 78.78138 0.00000 + 57 Torsion 2 7 1 5 114.76395 0.00000 + 58 Torsion 2 7 1 6 40.24976 0.00000 + 59 Torsion 3 8 6 4 -178.27584 0.00000 + 60 Torsion 4 1 2 6 16.42231 0.00000 + 61 Torsion 4 1 2 7 -105.38937 0.00000 + 62 Torsion 4 1 6 8 55.34570 0.00000 + 63 Torsion 4 5 1 6 -40.24475 -0.00000 + 64 Torsion 4 5 1 7 -114.74974 0.00000 + 65 Torsion 4 6 1 5 34.29096 -0.00000 + 66 Torsion 4 6 1 7 122.89367 0.00000 + 67 Torsion 4 6 2 7 82.16547 -0.00000 + 68 Torsion 5 1 2 6 55.01287 -0.00000 + 69 Torsion 5 1 2 7 -66.79882 -0.00000 + 70 Torsion 5 1 4 6 -121.82195 -0.00000 + 71 Torsion 5 1 6 8 89.63666 -0.00000 + 72 Torsion 5 4 1 6 121.82195 0.00000 + 73 Torsion 5 4 1 7 66.81085 0.00000 + 74 Torsion 5 4 6 8 95.52407 0.00000 + 75 Torsion 6 1 2 7 -121.81168 0.00000 + 76 Torsion 6 2 1 7 121.81168 -0.00000 + 77 Torsion 6 4 1 7 -55.01110 0.00000 + 78 Torsion 7 1 6 8 178.23937 0.00000 + 79 Torsion 7 2 6 8 -94.52633 -0.00000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12786,31 +12801,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 400.3 - Time prior to 1st pass: 400.4 + Time after variat. SCF: 216.2 + Time prior to 1st pass: 216.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323927 -5.19D+01 3.76D-06 4.48D-10 401.3 - 9.44D-07 4.10D-10 - d= 0,ls=0.0,diis 2 -31.9343323925 1.81D-10 2.21D-06 4.72D-10 402.2 - 3.91D-07 2.60D-10 + d= 0,ls=0.0,diis 1 -31.9343334252 -5.19D+01 2.46D-05 3.27D-08 216.8 + 8.39D-06 4.07D-08 + d= 0,ls=0.0,diis 2 -31.9343334537 -2.85D-08 1.10D-05 6.39D-09 217.3 + 2.19D-06 3.20D-09 + d= 0,ls=0.0,diis 3 -31.9343334513 2.36D-09 7.08D-06 6.60D-09 217.8 + 1.19D-06 3.71D-09 - Total DFT energy = -31.934332392530 - One electron energy = -78.896091806571 - Coulomb energy = 35.358724706956 - Exchange-Corr. energy = -8.392667082305 - Nuclear repulsion energy = 19.995701789390 + Total DFT energy = -31.934333451336 + One electron energy = -78.897651924595 + Coulomb energy = 35.359489671565 + Exchange-Corr. energy = -8.392677295746 + Nuclear repulsion energy = 19.996506097441 - Numeric. integr. density = 15.000000875494 + Numeric. integr. density = 15.000000869670 - Total iterative time = 1.9s + Total iterative time = 1.5s @@ -12820,8 +12837,13 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-6.0D-09 hess= 4.6D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-3.7D-08 hess= 2.8D-08 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12838,14 +12860,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10814683 0.96630841 1.41021819 - 2 h 1.0000 -1.36902711 0.16116854 0.48346832 - 3 h 1.0000 -0.81326711 -3.18246497 -0.62657653 - 4 h 1.0000 1.35045575 -0.21159491 0.53882903 - 5 li 3.0000 2.10843767 0.98105960 -0.67845773 - 6 li 3.0000 -0.17146816 -1.26865982 0.10336495 - 7 li 3.0000 -1.73008735 1.50700491 -0.75706575 - 8 h 1.0000 -0.04561756 -3.28879984 -0.61133120 + 1 li 3.0000 0.10811917 0.96572890 1.41138438 + 2 h 1.0000 -1.36975579 0.16197872 0.48385732 + 3 h 1.0000 -0.81215411 -3.18279152 -0.62681037 + 4 h 1.0000 1.34957007 -0.21193145 0.53875114 + 5 li 3.0000 2.10759134 0.98006406 -0.67979961 + 6 li 3.0000 -0.17275336 -1.26828931 0.10334363 + 7 li 3.0000 -1.72863060 1.50755393 -0.75721676 + 8 h 1.0000 -0.04441376 -3.28829140 -0.61106043 Atomic Mass ----------- @@ -12854,13 +12876,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9957017894 + Effective nuclear repulsion energy (a.u.) 19.9965060974 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1278039475 0.0669872196 0.0350896115 + 0.1251491667 0.0645097130 0.0337742309 NWChem DFT Module @@ -12871,7 +12893,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332392530 + Total DFT energy = -31.934333451336 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -12881,21 +12903,21 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204368 1.826058 2.664926 0.000002 -0.000005 -0.000017 - 2 h -2.587086 0.304564 0.913623 0.000007 -0.000005 0.000012 - 3 h -1.536852 -6.013987 -1.184058 -0.000018 0.000005 -0.000004 - 4 h 2.551991 -0.399856 1.018239 0.000011 0.000001 -0.000000 - 5 li 3.984369 1.853934 -1.282099 -0.000012 -0.000004 0.000020 - 6 li -0.324028 -2.397419 0.195331 -0.000000 0.000002 -0.000005 - 7 li -3.269391 2.847826 -1.430647 -0.000006 0.000008 -0.000003 - 8 h -0.086205 -6.214931 -1.155248 0.000017 -0.000001 -0.000003 + 1 li 0.204316 1.824963 2.667130 0.000002 -0.000003 -0.000002 + 2 h -2.588463 0.306095 0.914358 -0.000011 0.000001 -0.000002 + 3 h -1.534749 -6.014604 -1.184500 -0.000014 0.000003 -0.000004 + 4 h 2.550318 -0.400492 1.018092 -0.000001 -0.000002 0.000002 + 5 li 3.982770 1.852053 -1.284635 0.000003 0.000003 0.000002 + 6 li -0.326457 -2.396719 0.195291 0.000002 0.000003 -0.000001 + 7 li -3.266638 2.848864 -1.430932 0.000004 -0.000004 0.000009 + 8 h -0.083930 -6.213970 -1.154737 0.000015 -0.000001 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 54 -31.93433239 -5.6D-09 0.00002 0.00000 0.00009 0.00017 404.9 - ok +@ 54 -31.93433345 -8.8D-09 0.00001 0.00000 0.00088 0.00155 219.1 + ok ok @@ -12906,85 +12928,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92072 -0.00000 - 2 Stretch 1 4 1.92097 -0.00000 - 3 Stretch 1 5 2.89205 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89285 0.00000 - 6 Stretch 2 6 1.90343 -0.00000 - 7 Stretch 2 7 1.86563 0.00001 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86514 -0.00001 - 10 Stretch 4 6 1.90349 0.00000 - 11 Stretch 6 8 2.14653 -0.00000 - 12 Bend 1 2 6 85.83496 0.00000 - 13 Bend 1 2 7 99.62980 0.00000 - 14 Bend 1 4 5 99.60058 -0.00000 - 15 Bend 1 4 6 85.82635 -0.00000 - 16 Bend 1 5 4 40.91358 0.00000 - 17 Bend 1 6 8 165.58664 0.00000 - 18 Bend 1 6 2 47.36113 -0.00000 - 19 Bend 1 6 4 47.36845 -0.00000 - 20 Bend 1 7 2 40.88918 -0.00000 - 21 Bend 2 1 4 91.22951 0.00000 - 22 Bend 2 1 5 100.69613 0.00000 - 23 Bend 2 1 6 46.80391 0.00000 - 24 Bend 2 1 7 39.48102 0.00000 - 25 Bend 2 6 8 144.12836 -0.00000 - 26 Bend 2 6 4 92.30391 -0.00000 - 27 Bend 3 8 6 79.59405 -0.00000 - 28 Bend 4 1 5 39.48584 -0.00000 - 29 Bend 4 1 6 46.80520 0.00000 - 30 Bend 4 1 7 100.70246 0.00000 - 31 Bend 4 6 8 123.49918 0.00000 - 32 Bend 5 1 6 73.51291 0.00000 - 33 Bend 5 1 7 84.11558 0.00000 - 34 Bend 5 4 6 122.05447 0.00000 - 35 Bend 6 1 7 73.51310 0.00000 - 36 Bend 6 2 7 122.06445 0.00000 - 37 Torsion 1 2 6 8 166.77270 0.00000 - 38 Torsion 1 2 6 4 -16.57180 0.00000 - 39 Torsion 1 4 6 8 -165.77969 -0.00000 - 40 Torsion 1 4 6 2 16.56979 -0.00000 - 41 Torsion 1 5 4 6 91.07884 -0.00000 - 42 Torsion 1 6 8 3 135.09692 -0.00000 - 43 Torsion 1 6 2 7 98.76012 0.00000 - 44 Torsion 1 6 4 5 -98.72007 0.00000 - 45 Torsion 1 7 2 6 -91.10932 -0.00000 - 46 Torsion 2 1 4 5 105.42009 0.00000 - 47 Torsion 2 1 4 6 -16.40662 0.00000 - 48 Torsion 2 1 5 4 -78.76071 -0.00000 - 49 Torsion 2 1 6 8 -147.40810 0.00000 - 50 Torsion 2 1 6 4 157.21001 0.00000 - 51 Torsion 2 6 8 3 -2.35319 0.00000 - 52 Torsion 2 6 1 4 -157.21001 -0.00000 - 53 Torsion 2 6 1 5 -122.91552 -0.00000 - 54 Torsion 2 6 1 7 -34.28538 -0.00000 - 55 Torsion 2 6 4 5 -82.15027 0.00000 - 56 Torsion 2 7 1 4 78.75055 0.00000 - 57 Torsion 2 7 1 5 114.74398 -0.00000 - 58 Torsion 2 7 1 6 40.23173 -0.00000 - 59 Torsion 3 8 6 4 -178.34474 -0.00000 - 60 Torsion 4 1 2 6 16.40698 -0.00000 - 61 Torsion 4 1 2 7 -105.43175 -0.00000 - 62 Torsion 4 1 6 8 55.38188 0.00000 - 63 Torsion 4 5 1 6 -40.23911 -0.00000 - 64 Torsion 4 5 1 7 -114.75157 -0.00000 - 65 Torsion 4 6 1 5 34.29449 -0.00000 - 66 Torsion 4 6 1 7 122.92463 0.00000 - 67 Torsion 4 6 2 7 82.18833 0.00000 - 68 Torsion 5 1 2 6 55.00378 -0.00000 - 69 Torsion 5 1 2 7 -66.83495 -0.00000 - 70 Torsion 5 1 4 6 -121.82671 -0.00000 - 71 Torsion 5 1 6 8 89.67638 -0.00000 - 72 Torsion 5 4 1 6 121.82671 0.00000 - 73 Torsion 5 4 1 7 66.82957 -0.00000 - 74 Torsion 5 4 6 8 95.50025 0.00000 - 75 Torsion 6 1 2 7 -121.83873 -0.00000 - 76 Torsion 6 2 1 7 121.83873 0.00000 - 77 Torsion 6 4 1 7 -54.99714 -0.00000 - 78 Torsion 7 1 6 8 178.30651 0.00000 - 79 Torsion 7 2 6 8 -94.46717 0.00000 + 1 Stretch 1 2 1.92105 0.00000 + 2 Stretch 1 4 1.92083 -0.00000 + 3 Stretch 1 5 2.89329 0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89310 -0.00000 + 6 Stretch 2 6 1.90349 0.00000 + 7 Stretch 2 7 1.86538 -0.00000 + 8 Stretch 3 8 0.77512 0.00001 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90340 0.00000 + 11 Stretch 6 8 2.14645 -0.00000 + 12 Bend 1 2 6 85.82050 -0.00000 + 13 Bend 1 2 7 99.63864 -0.00000 + 14 Bend 1 4 5 99.64908 0.00000 + 15 Bend 1 4 6 85.82920 -0.00000 + 16 Bend 1 5 4 40.88153 -0.00000 + 17 Bend 1 6 8 165.49455 -0.00000 + 18 Bend 1 6 2 47.37276 0.00000 + 19 Bend 1 6 4 47.36617 0.00000 + 20 Bend 1 7 2 40.89209 0.00000 + 21 Bend 2 1 4 91.22323 0.00000 + 22 Bend 2 1 5 100.64647 0.00000 + 23 Bend 2 1 6 46.80674 0.00000 + 24 Bend 2 1 7 39.46927 -0.00000 + 25 Bend 2 6 8 144.21933 -0.00000 + 26 Bend 2 6 4 92.30427 0.00000 + 27 Bend 3 8 6 79.59820 -0.00000 + 28 Bend 4 1 5 39.46940 0.00000 + 29 Bend 4 1 6 46.80462 0.00000 + 30 Bend 4 1 7 100.63862 0.00000 + 31 Bend 4 6 8 123.40849 -0.00000 + 32 Bend 5 1 6 73.48461 0.00000 + 33 Bend 5 1 7 84.03293 0.00000 + 34 Bend 5 4 6 122.01645 0.00000 + 35 Bend 6 1 7 73.48086 -0.00000 + 36 Bend 6 2 7 122.00503 -0.00000 + 37 Torsion 1 2 6 8 166.73427 0.00000 + 38 Torsion 1 2 6 4 -16.60018 0.00000 + 39 Torsion 1 4 6 8 -165.73284 0.00000 + 40 Torsion 1 4 6 2 16.60199 0.00000 + 41 Torsion 1 5 4 6 91.10585 -0.00000 + 42 Torsion 1 6 8 3 135.28604 0.00000 + 43 Torsion 1 6 2 7 98.76023 -0.00000 + 44 Torsion 1 6 4 5 -98.77820 -0.00000 + 45 Torsion 1 7 2 6 -91.08683 0.00000 + 46 Torsion 2 1 4 5 105.35346 0.00000 + 47 Torsion 2 1 4 6 -16.43607 0.00000 + 48 Torsion 2 1 5 4 -78.80667 -0.00000 + 49 Torsion 2 1 6 8 -147.61183 -0.00000 + 50 Torsion 2 1 6 4 157.16906 0.00000 + 51 Torsion 2 6 8 3 -2.33175 -0.00000 + 52 Torsion 2 6 1 4 -157.16906 -0.00000 + 53 Torsion 2 6 1 5 -122.86673 -0.00000 + 54 Torsion 2 6 1 7 -34.30854 0.00000 + 55 Torsion 2 6 4 5 -82.17621 -0.00000 + 56 Torsion 2 7 1 4 78.81663 0.00000 + 57 Torsion 2 7 1 5 114.78138 0.00000 + 58 Torsion 2 7 1 6 40.27480 0.00000 + 59 Torsion 3 8 6 4 -178.33952 -0.00000 + 60 Torsion 4 1 2 6 16.43548 -0.00000 + 61 Torsion 4 1 2 7 -105.34091 0.00000 + 62 Torsion 4 1 6 8 55.21912 -0.00000 + 63 Torsion 4 5 1 6 -40.26528 -0.00000 + 64 Torsion 4 5 1 7 -114.76786 0.00000 + 65 Torsion 4 6 1 5 34.30233 0.00000 + 66 Torsion 4 6 1 7 122.86052 0.00000 + 67 Torsion 4 6 2 7 82.16005 -0.00000 + 68 Torsion 5 1 2 6 55.02351 0.00000 + 69 Torsion 5 1 2 7 -66.75288 0.00000 + 70 Torsion 5 1 4 6 -121.78952 -0.00000 + 71 Torsion 5 1 6 8 89.52145 -0.00000 + 72 Torsion 5 4 1 6 121.78952 0.00000 + 73 Torsion 5 4 1 7 66.76397 0.00000 + 74 Torsion 5 4 6 8 95.48895 -0.00000 + 75 Torsion 6 1 2 7 -121.77639 0.00000 + 76 Torsion 6 2 1 7 121.77639 -0.00000 + 77 Torsion 6 4 1 7 -55.02555 0.00000 + 78 Torsion 7 1 6 8 178.07964 0.00000 + 79 Torsion 7 2 6 8 -94.50550 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -12996,31 +13018,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 405.0 - Time prior to 1st pass: 405.0 + Time after variat. SCF: 219.2 + Time prior to 1st pass: 219.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343323980 -5.19D+01 3.91D-06 3.80D-10 406.0 - 8.74D-07 3.72D-10 - d= 0,ls=0.0,diis 2 -31.9343323979 1.28D-10 2.08D-06 4.24D-10 406.9 - 3.68D-07 2.27D-10 + d= 0,ls=0.0,diis 1 -31.9343334634 -5.19D+01 3.89D-06 2.12D-09 219.8 + 1.76D-06 2.06D-09 + d= 0,ls=0.0,diis 2 -31.9343334653 -1.84D-09 1.01D-06 1.53D-10 220.3 + 3.22D-07 1.07D-10 - Total DFT energy = -31.934332397864 - One electron energy = -78.896155025904 - Coulomb energy = 35.358755695356 - Exchange-Corr. energy = -8.392667008386 - Nuclear repulsion energy = 19.995733941070 + Total DFT energy = -31.934333465263 + One electron energy = -78.897906240663 + Coulomb energy = 35.359623531329 + Exchange-Corr. energy = -8.392681542332 + Nuclear repulsion energy = 19.996630786403 - Numeric. integr. density = 15.000000879889 + Numeric. integr. density = 15.000000890954 - Total iterative time = 1.8s + Total iterative time = 1.0s @@ -13030,8 +13052,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-5.3D-09 hess=-3.2D-11 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-4.5D-09 hess=-9.4D-09 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13048,14 +13070,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10814485 0.96629589 1.41028218 - 2 h 1.0000 -1.36906135 0.16121794 0.48350783 - 3 h 1.0000 -0.81321116 -3.18248376 -0.62659791 - 4 h 1.0000 1.35040962 -0.21160508 0.53884258 - 5 li 3.0000 2.10838883 0.98099246 -0.67854060 - 6 li 3.0000 -0.17153313 -1.26863968 0.10339056 - 7 li 3.0000 -1.73000878 1.50701164 -0.75708881 - 8 h 1.0000 -0.04555590 -3.28876749 -0.61134654 + 1 li 3.0000 0.10810105 0.96573642 1.41145076 + 2 h 1.0000 -1.36963879 0.16196382 0.48390618 + 3 h 1.0000 -0.81223988 -3.18278382 -0.62670219 + 4 h 1.0000 1.34961137 -0.21186901 0.53891406 + 5 li 3.0000 2.10744653 0.98005339 -0.67985388 + 6 li 3.0000 -0.17260832 -1.26829096 0.10342979 + 7 li 3.0000 -1.72859683 1.50743395 -0.75738739 + 8 h 1.0000 -0.04450216 -3.28822187 -0.61130804 Atomic Mass ----------- @@ -13064,13 +13086,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9957339411 + Effective nuclear repulsion energy (a.u.) 19.9966307864 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1276632733 0.0667877162 0.0350278928 + 0.1252091352 0.0640381426 0.0335007744 NWChem DFT Module @@ -13081,7 +13103,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332397864 + Total DFT energy = -31.934333465263 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -13091,21 +13113,21 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204364 1.826034 2.665047 0.000002 -0.000005 -0.000016 - 2 h -2.587151 0.304658 0.913697 0.000006 -0.000005 0.000012 - 3 h -1.536746 -6.014022 -1.184098 -0.000017 0.000005 -0.000004 - 4 h 2.551904 -0.399876 1.018265 0.000010 0.000001 0.000000 - 5 li 3.984277 1.853807 -1.282256 -0.000012 -0.000004 0.000019 - 6 li -0.324151 -2.397381 0.195380 0.000000 0.000002 -0.000004 - 7 li -3.269243 2.847839 -1.430690 -0.000006 0.000007 -0.000003 - 8 h -0.086088 -6.214869 -1.155277 0.000016 -0.000001 -0.000003 + 1 li 0.204281 1.824977 2.667255 0.000002 -0.000007 -0.000003 + 2 h -2.588242 0.306067 0.914450 -0.000007 -0.000001 0.000000 + 3 h -1.534911 -6.014589 -1.184295 0.000004 0.000000 -0.000004 + 4 h 2.550396 -0.400374 1.018400 -0.000004 -0.000002 0.000003 + 5 li 3.982496 1.852032 -1.284738 0.000002 0.000002 0.000001 + 6 li -0.326182 -2.396722 0.195454 0.000004 0.000006 0.000000 + 7 li -3.266574 2.848637 -1.431255 0.000002 -0.000001 0.000005 + 8 h -0.084097 -6.213838 -1.155205 -0.000003 0.000002 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 55 -31.93433240 -5.3D-09 0.00002 0.00000 0.00008 0.00016 409.4 - ok +@ 55 -31.93433347 -1.4D-08 0.00000 0.00000 0.00019 0.00047 221.6 + ok ok @@ -13116,85 +13138,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92073 -0.00000 - 2 Stretch 1 4 1.92096 -0.00000 - 3 Stretch 1 5 2.89212 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89287 0.00000 - 6 Stretch 2 6 1.90343 -0.00000 - 7 Stretch 2 7 1.86562 0.00001 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86517 -0.00001 - 10 Stretch 4 6 1.90348 0.00000 - 11 Stretch 6 8 2.14654 -0.00000 - 12 Bend 1 2 6 85.83443 0.00000 - 13 Bend 1 2 7 99.63063 0.00000 - 14 Bend 1 4 5 99.60338 -0.00000 - 15 Bend 1 4 6 85.82660 -0.00000 - 16 Bend 1 5 4 40.91173 0.00000 - 17 Bend 1 6 8 165.58353 0.00000 - 18 Bend 1 6 2 47.36149 -0.00000 - 19 Bend 1 6 4 47.36829 -0.00000 - 20 Bend 1 7 2 40.88903 -0.00000 - 21 Bend 2 1 4 91.22922 0.00000 - 22 Bend 2 1 5 100.69331 0.00000 - 23 Bend 2 1 6 46.80409 0.00000 - 24 Bend 2 1 7 39.48034 0.00000 - 25 Bend 2 6 8 144.13293 -0.00000 - 26 Bend 2 6 4 92.30370 -0.00000 - 27 Bend 3 8 6 79.59449 -0.00000 - 28 Bend 4 1 5 39.48489 -0.00000 - 29 Bend 4 1 6 46.80512 0.00000 - 30 Bend 4 1 7 100.69881 0.00000 - 31 Bend 4 6 8 123.49473 0.00000 - 32 Bend 5 1 6 73.51109 0.00000 - 33 Bend 5 1 7 84.11082 0.00000 - 34 Bend 5 4 6 122.05191 0.00000 - 35 Bend 6 1 7 73.51109 0.00000 - 36 Bend 6 2 7 122.06058 0.00000 - 37 Torsion 1 2 6 8 166.77408 0.00000 - 38 Torsion 1 2 6 4 -16.57307 0.00000 - 39 Torsion 1 4 6 8 -165.77975 -0.00000 - 40 Torsion 1 4 6 2 16.57121 -0.00000 - 41 Torsion 1 5 4 6 91.08043 -0.00000 - 42 Torsion 1 6 8 3 135.11040 -0.00000 - 43 Torsion 1 6 2 7 98.76069 0.00000 - 44 Torsion 1 6 4 5 -98.72346 0.00000 - 45 Torsion 1 7 2 6 -91.10850 -0.00000 - 46 Torsion 2 1 4 5 105.41622 0.00000 - 47 Torsion 2 1 4 6 -16.40798 0.00000 - 48 Torsion 2 1 5 4 -78.76342 -0.00000 - 49 Torsion 2 1 6 8 -147.42362 0.00000 - 50 Torsion 2 1 6 4 157.20815 0.00000 - 51 Torsion 2 6 8 3 -2.35591 0.00000 - 52 Torsion 2 6 1 4 -157.20815 -0.00000 - 53 Torsion 2 6 1 5 -122.91301 -0.00000 - 54 Torsion 2 6 1 7 -34.28691 -0.00000 - 55 Torsion 2 6 4 5 -82.15225 0.00000 - 56 Torsion 2 7 1 4 78.75443 0.00000 - 57 Torsion 2 7 1 5 114.74620 -0.00000 - 58 Torsion 2 7 1 6 40.23447 -0.00000 - 59 Torsion 3 8 6 4 -178.34448 -0.00000 - 60 Torsion 4 1 2 6 16.40826 -0.00000 - 61 Torsion 4 1 2 7 -105.42647 -0.00000 - 62 Torsion 4 1 6 8 55.36823 0.00000 - 63 Torsion 4 5 1 6 -40.24082 -0.00000 - 64 Torsion 4 5 1 7 -114.75256 -0.00000 - 65 Torsion 4 6 1 5 34.29514 -0.00000 - 66 Torsion 4 6 1 7 122.92123 0.00000 - 67 Torsion 4 6 2 7 82.18761 0.00000 - 68 Torsion 5 1 2 6 55.00457 -0.00000 - 69 Torsion 5 1 2 7 -66.83017 -0.00000 - 70 Torsion 5 1 4 6 -121.82420 -0.00000 - 71 Torsion 5 1 6 8 89.66337 -0.00000 - 72 Torsion 5 4 1 6 121.82420 0.00000 - 73 Torsion 5 4 1 7 66.82576 -0.00000 - 74 Torsion 5 4 6 8 95.49679 0.00000 - 75 Torsion 6 1 2 7 -121.83474 -0.00000 - 76 Torsion 6 2 1 7 121.83474 0.00000 - 77 Torsion 6 4 1 7 -54.99845 -0.00000 - 78 Torsion 7 1 6 8 178.28946 0.00000 - 79 Torsion 7 2 6 8 -94.46524 0.00000 + 1 Stretch 1 2 1.92096 0.00000 + 2 Stretch 1 4 1.92079 -0.00000 + 3 Stretch 1 5 2.89329 0.00000 + 4 Stretch 1 6 2.60396 -0.00000 + 5 Stretch 1 7 2.89323 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86546 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86558 0.00000 + 10 Stretch 4 6 1.90337 -0.00000 + 11 Stretch 6 8 2.14648 -0.00000 + 12 Bend 1 2 6 85.82210 -0.00000 + 13 Bend 1 2 7 99.64437 0.00000 + 14 Bend 1 4 5 99.64978 0.00000 + 15 Bend 1 4 6 85.83032 -0.00000 + 16 Bend 1 5 4 40.88042 -0.00000 + 17 Bend 1 6 8 165.50819 -0.00000 + 18 Bend 1 6 2 47.37056 0.00000 + 19 Bend 1 6 4 47.36547 0.00000 + 20 Bend 1 7 2 40.88695 0.00000 + 21 Bend 2 1 4 91.22350 0.00000 + 22 Bend 2 1 5 100.64045 0.00000 + 23 Bend 2 1 6 46.80733 0.00000 + 24 Bend 2 1 7 39.46868 -0.00000 + 25 Bend 2 6 8 144.21091 -0.00000 + 26 Bend 2 6 4 92.30158 0.00000 + 27 Bend 3 8 6 79.60030 -0.00000 + 28 Bend 4 1 5 39.46980 0.00000 + 29 Bend 4 1 6 46.80421 -0.00000 + 30 Bend 4 1 7 100.63700 0.00000 + 31 Bend 4 6 8 123.41902 -0.00000 + 32 Bend 5 1 6 73.48036 0.00000 + 33 Bend 5 1 7 84.02573 0.00000 + 34 Bend 5 4 6 122.00616 -0.00000 + 35 Bend 6 1 7 73.47960 -0.00000 + 36 Bend 6 2 7 122.00155 0.00000 + 37 Torsion 1 2 6 8 166.74841 0.00000 + 38 Torsion 1 2 6 4 -16.59965 0.00000 + 39 Torsion 1 4 6 8 -165.74407 0.00000 + 40 Torsion 1 4 6 2 16.60104 0.00000 + 41 Torsion 1 5 4 6 91.10575 0.00000 + 42 Torsion 1 6 8 3 135.25644 0.00000 + 43 Torsion 1 6 2 7 98.76790 -0.00000 + 44 Torsion 1 6 4 5 -98.77949 -0.00000 + 45 Torsion 1 7 2 6 -91.09171 0.00000 + 46 Torsion 2 1 4 5 105.34334 -0.00000 + 47 Torsion 2 1 4 6 -16.43593 0.00000 + 48 Torsion 2 1 5 4 -78.81496 -0.00000 + 49 Torsion 2 1 6 8 -147.60901 -0.00000 + 50 Torsion 2 1 6 4 157.16950 0.00000 + 51 Torsion 2 6 8 3 -2.36979 -0.00000 + 52 Torsion 2 6 1 4 -157.16950 -0.00000 + 53 Torsion 2 6 1 5 -122.86164 0.00000 + 54 Torsion 2 6 1 7 -34.30965 0.00000 + 55 Torsion 2 6 4 5 -82.17845 -0.00000 + 56 Torsion 2 7 1 4 78.81888 0.00000 + 57 Torsion 2 7 1 5 114.78145 0.00000 + 58 Torsion 2 7 1 6 40.27726 0.00000 + 59 Torsion 3 8 6 4 -178.36078 -0.00000 + 60 Torsion 4 1 2 6 16.43506 -0.00000 + 61 Torsion 4 1 2 7 -105.33816 -0.00000 + 62 Torsion 4 1 6 8 55.22149 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77479 0.00000 + 65 Torsion 4 6 1 5 34.30786 0.00000 + 66 Torsion 4 6 1 7 122.85985 0.00000 + 67 Torsion 4 6 2 7 82.16826 -0.00000 + 68 Torsion 5 1 2 6 55.02480 0.00000 + 69 Torsion 5 1 2 7 -66.74842 0.00000 + 70 Torsion 5 1 4 6 -121.77927 0.00000 + 71 Torsion 5 1 6 8 89.52936 0.00000 + 72 Torsion 5 4 1 6 121.77927 -0.00000 + 73 Torsion 5 4 1 7 66.75407 0.00000 + 74 Torsion 5 4 6 8 95.47644 -0.00000 + 75 Torsion 6 1 2 7 -121.77322 0.00000 + 76 Torsion 6 2 1 7 121.77322 -0.00000 + 77 Torsion 6 4 1 7 -55.02520 0.00000 + 78 Torsion 7 1 6 8 178.08135 0.00000 + 79 Torsion 7 2 6 8 -94.48369 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13206,31 +13228,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 409.5 - Time prior to 1st pass: 409.6 + Time after variat. SCF: 221.6 + Time prior to 1st pass: 221.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324025 -5.19D+01 3.54D-06 3.13D-10 410.5 - 7.75D-07 3.28D-10 - d= 0,ls=0.0,diis 2 -31.9343324024 9.47D-11 1.88D-06 3.37D-10 411.4 - 3.39D-07 1.82D-10 + d= 0,ls=0.0,diis 1 -31.9343334661 -5.19D+01 1.73D-06 4.96D-10 222.2 + 1.02D-06 5.74D-10 + d= 0,ls=0.0,diis 2 -31.9343334665 -3.95D-10 8.14D-07 4.18D-11 222.7 + 1.78D-07 2.10D-11 - Total DFT energy = -31.934332402412 - One electron energy = -78.896215892711 - Coulomb energy = 35.358785138252 - Exchange-Corr. energy = -8.392666927761 - Nuclear repulsion energy = 19.995765279808 + Total DFT energy = -31.934333466482 + One electron energy = -78.897722734498 + Coulomb energy = 35.359527250389 + Exchange-Corr. energy = -8.392676500654 + Nuclear repulsion energy = 19.996538518282 - Numeric. integr. density = 15.000000881306 + Numeric. integr. density = 15.000000894845 - Total iterative time = 1.9s + Total iterative time = 1.1s @@ -13240,8 +13262,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.6D-09 hess= 9.8D-11 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-9.2D-10 hess=-3.0D-10 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13258,14 +13280,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10814064 0.96627590 1.41034375 - 2 h 1.0000 -1.36909289 0.16125930 0.48353369 - 3 h 1.0000 -0.81316176 -3.18250793 -0.62659346 - 4 h 1.0000 1.35036624 -0.21161575 0.53884955 - 5 li 3.0000 2.10834429 0.98093972 -0.67861167 - 6 li 3.0000 -0.17159082 -1.26862137 0.10340186 - 7 li 3.0000 -1.72993288 1.50702803 -0.75710660 - 8 h 1.0000 -0.04549985 -3.28873598 -0.61136784 + 1 li 3.0000 0.10808757 0.96578410 1.41139820 + 2 h 1.0000 -1.36957845 0.16192354 0.48389890 + 3 h 1.0000 -0.81233163 -3.18280191 -0.62663523 + 4 h 1.0000 1.34966967 -0.21182961 0.53893176 + 5 li 3.0000 2.10749218 0.98013092 -0.67977446 + 6 li 3.0000 -0.17252044 -1.26831461 0.10344076 + 7 li 3.0000 -1.72865951 1.50737875 -0.75740621 + 8 h 1.0000 -0.04458642 -3.28824927 -0.61140445 Atomic Mass ----------- @@ -13274,13 +13296,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9957652798 + Effective nuclear repulsion energy (a.u.) 19.9965385183 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1275478661 0.0666440020 0.0349674551 + 0.1254259750 0.0642133828 0.0335726867 NWChem DFT Module @@ -13291,7 +13313,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332402412 + Total DFT energy = -31.934333466482 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -13301,21 +13323,21 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204356 1.825997 2.665163 0.000002 -0.000005 -0.000016 - 2 h -2.587210 0.304736 0.913746 0.000006 -0.000005 0.000011 - 3 h -1.536653 -6.014068 -1.184090 -0.000016 0.000005 -0.000004 - 4 h 2.551822 -0.399896 1.018278 0.000009 0.000001 0.000000 - 5 li 3.984193 1.853707 -1.282390 -0.000011 -0.000003 0.000018 - 6 li -0.324260 -2.397347 0.195401 0.000000 0.000002 -0.000004 - 7 li -3.269099 2.847870 -1.430724 -0.000005 0.000007 -0.000002 - 8 h -0.085982 -6.214810 -1.155318 0.000015 -0.000001 -0.000003 + 1 li 0.204256 1.825067 2.667156 0.000001 -0.000006 -0.000003 + 2 h -2.588128 0.305991 0.914436 -0.000004 -0.000001 0.000001 + 3 h -1.535084 -6.014623 -1.184169 -0.000001 0.000001 -0.000004 + 4 h 2.550506 -0.400300 1.018433 -0.000003 -0.000002 0.000003 + 5 li 3.982583 1.852179 -1.284587 0.000001 0.000002 0.000002 + 6 li -0.326016 -2.396767 0.195475 0.000003 0.000006 -0.000000 + 7 li -3.266693 2.848533 -1.431290 0.000001 -0.000000 0.000004 + 8 h -0.084256 -6.213890 -1.155387 0.000002 0.000001 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 56 -31.93433240 -4.5D-09 0.00002 0.00000 0.00007 0.00014 413.9 - ok +@ 56 -31.93433347 -1.2D-09 0.00000 0.00000 0.00011 0.00018 224.0 + ok ok @@ -13326,85 +13348,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92074 -0.00000 - 2 Stretch 1 4 1.92095 -0.00000 - 3 Stretch 1 5 2.89219 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89288 0.00000 - 6 Stretch 2 6 1.90344 -0.00000 - 7 Stretch 2 7 1.86561 0.00000 - 8 Stretch 3 8 0.77513 0.00002 - 9 Stretch 4 5 1.86519 -0.00001 - 10 Stretch 4 6 1.90348 0.00000 - 11 Stretch 6 8 2.14655 -0.00000 - 12 Bend 1 2 6 85.83389 0.00000 - 13 Bend 1 2 7 99.63124 0.00000 - 14 Bend 1 4 5 99.60595 -0.00000 - 15 Bend 1 4 6 85.82685 -0.00000 - 16 Bend 1 5 4 40.91002 0.00000 - 17 Bend 1 6 8 165.58040 0.00000 - 18 Bend 1 6 2 47.36190 -0.00000 - 19 Bend 1 6 4 47.36815 -0.00000 - 20 Bend 1 7 2 40.88900 -0.00000 - 21 Bend 2 1 4 91.22881 0.00000 - 22 Bend 2 1 5 100.69057 0.00000 - 23 Bend 2 1 6 46.80421 0.00000 - 24 Bend 2 1 7 39.47976 0.00000 - 25 Bend 2 6 8 144.13697 -0.00000 - 26 Bend 2 6 4 92.30354 -0.00000 - 27 Bend 3 8 6 79.59476 -0.00000 - 28 Bend 4 1 5 39.48403 -0.00000 - 29 Bend 4 1 6 46.80500 0.00000 - 30 Bend 4 1 7 100.69542 0.00000 - 31 Bend 4 6 8 123.49078 0.00000 - 32 Bend 5 1 6 73.50944 0.00000 - 33 Bend 5 1 7 84.10637 0.00000 - 34 Bend 5 4 6 122.04968 0.00000 - 35 Bend 6 1 7 73.50936 0.00000 - 36 Bend 6 2 7 122.05732 0.00000 - 37 Torsion 1 2 6 8 166.77459 0.00000 - 38 Torsion 1 2 6 4 -16.57445 0.00000 - 39 Torsion 1 4 6 8 -165.77921 -0.00000 - 40 Torsion 1 4 6 2 16.57274 -0.00000 - 41 Torsion 1 5 4 6 91.08194 -0.00000 - 42 Torsion 1 6 8 3 135.11857 -0.00000 - 43 Torsion 1 6 2 7 98.76100 0.00000 - 44 Torsion 1 6 4 5 -98.72660 0.00000 - 45 Torsion 1 7 2 6 -91.10766 -0.00000 - 46 Torsion 2 1 4 5 105.41262 0.00000 - 47 Torsion 2 1 4 6 -16.40942 0.00000 - 48 Torsion 2 1 5 4 -78.76587 -0.00000 - 49 Torsion 2 1 6 8 -147.43635 0.00000 - 50 Torsion 2 1 6 4 157.20614 0.00000 - 51 Torsion 2 6 8 3 -2.36054 0.00000 - 52 Torsion 2 6 1 4 -157.20614 -0.00000 - 53 Torsion 2 6 1 5 -122.91047 -0.00000 - 54 Torsion 2 6 1 7 -34.28821 -0.00000 - 55 Torsion 2 6 4 5 -82.15386 0.00000 - 56 Torsion 2 7 1 4 78.75784 0.00000 - 57 Torsion 2 7 1 5 114.74807 -0.00000 - 58 Torsion 2 7 1 6 40.23678 -0.00000 - 59 Torsion 3 8 6 4 -178.34702 -0.00000 - 60 Torsion 4 1 2 6 16.40963 -0.00000 - 61 Torsion 4 1 2 7 -105.42172 -0.00000 - 62 Torsion 4 1 6 8 55.35751 0.00000 - 63 Torsion 4 5 1 6 -40.24228 -0.00000 - 64 Torsion 4 5 1 7 -114.75349 -0.00000 - 65 Torsion 4 6 1 5 34.29568 -0.00000 - 66 Torsion 4 6 1 7 122.91793 0.00000 - 67 Torsion 4 6 2 7 82.18655 0.00000 - 68 Torsion 5 1 2 6 55.00548 -0.00000 - 69 Torsion 5 1 2 7 -66.82588 -0.00000 - 70 Torsion 5 1 4 6 -121.82203 -0.00000 - 71 Torsion 5 1 6 8 89.65318 -0.00000 - 72 Torsion 5 4 1 6 121.82203 0.00000 - 73 Torsion 5 4 1 7 66.82218 -0.00000 - 74 Torsion 5 4 6 8 95.49418 0.00000 - 75 Torsion 6 1 2 7 -121.83136 -0.00000 - 76 Torsion 6 2 1 7 121.83136 0.00000 - 77 Torsion 6 4 1 7 -54.99985 -0.00000 - 78 Torsion 7 1 6 8 178.27544 0.00000 - 79 Torsion 7 2 6 8 -94.46441 0.00000 + 1 Stretch 1 2 1.92092 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89324 -0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89321 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86548 -0.00000 + 8 Stretch 3 8 0.77510 0.00000 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90339 -0.00000 + 11 Stretch 6 8 2.14651 -0.00000 + 12 Bend 1 2 6 85.82399 -0.00000 + 13 Bend 1 2 7 99.64453 0.00000 + 14 Bend 1 4 5 99.64727 0.00000 + 15 Bend 1 4 6 85.83017 -0.00000 + 16 Bend 1 5 4 40.88223 -0.00000 + 17 Bend 1 6 8 165.51628 -0.00000 + 18 Bend 1 6 2 47.36892 0.00000 + 19 Bend 1 6 4 47.36565 0.00000 + 20 Bend 1 7 2 40.88607 0.00000 + 21 Bend 2 1 4 91.22365 0.00000 + 22 Bend 2 1 5 100.64279 0.00000 + 23 Bend 2 1 6 46.80709 0.00000 + 24 Bend 2 1 7 39.46940 -0.00000 + 25 Bend 2 6 8 144.20492 -0.00000 + 26 Bend 2 6 4 92.30060 0.00000 + 27 Bend 3 8 6 79.60041 0.00000 + 28 Bend 4 1 5 39.47050 0.00000 + 29 Bend 4 1 6 46.80418 -0.00000 + 30 Bend 4 1 7 100.63965 0.00000 + 31 Bend 4 6 8 123.42579 -0.00000 + 32 Bend 5 1 6 73.48165 0.00000 + 33 Bend 5 1 7 84.02937 0.00000 + 34 Bend 5 4 6 122.00808 -0.00000 + 35 Bend 6 1 7 73.48094 0.00000 + 36 Bend 6 2 7 122.00364 0.00000 + 37 Torsion 1 2 6 8 166.75419 0.00000 + 38 Torsion 1 2 6 4 -16.59826 0.00000 + 39 Torsion 1 4 6 8 -165.74956 -0.00000 + 40 Torsion 1 4 6 2 16.59916 -0.00000 + 41 Torsion 1 5 4 6 91.10434 0.00000 + 42 Torsion 1 6 8 3 135.23731 0.00000 + 43 Torsion 1 6 2 7 98.76931 -0.00000 + 44 Torsion 1 6 4 5 -98.77648 -0.00000 + 45 Torsion 1 7 2 6 -91.09444 0.00000 + 46 Torsion 2 1 4 5 105.34669 0.00000 + 47 Torsion 2 1 4 6 -16.43445 0.00000 + 48 Torsion 2 1 5 4 -78.81252 -0.00000 + 49 Torsion 2 1 6 8 -147.59944 0.00000 + 50 Torsion 2 1 6 4 157.17151 0.00000 + 51 Torsion 2 6 8 3 -2.38412 -0.00000 + 52 Torsion 2 6 1 4 -157.17151 -0.00000 + 53 Torsion 2 6 1 5 -122.86412 -0.00000 + 54 Torsion 2 6 1 7 -34.30895 0.00000 + 55 Torsion 2 6 4 5 -82.17732 -0.00000 + 56 Torsion 2 7 1 4 78.81606 0.00000 + 57 Torsion 2 7 1 5 114.77994 0.00000 + 58 Torsion 2 7 1 6 40.27546 0.00000 + 59 Torsion 3 8 6 4 -178.36954 -0.00000 + 60 Torsion 4 1 2 6 16.43364 -0.00000 + 61 Torsion 4 1 2 7 -105.34199 -0.00000 + 62 Torsion 4 1 6 8 55.22905 -0.00000 + 63 Torsion 4 5 1 6 -40.27008 0.00000 + 64 Torsion 4 5 1 7 -114.77380 0.00000 + 65 Torsion 4 6 1 5 34.30739 0.00000 + 66 Torsion 4 6 1 7 122.86256 0.00000 + 67 Torsion 4 6 2 7 82.17105 -0.00000 + 68 Torsion 5 1 2 6 55.02368 0.00000 + 69 Torsion 5 1 2 7 -66.75195 0.00000 + 70 Torsion 5 1 4 6 -121.78114 0.00000 + 71 Torsion 5 1 6 8 89.53644 -0.00000 + 72 Torsion 5 4 1 6 121.78114 -0.00000 + 73 Torsion 5 4 1 7 66.75717 0.00000 + 74 Torsion 5 4 6 8 95.47397 -0.00000 + 75 Torsion 6 1 2 7 -121.77563 0.00000 + 76 Torsion 6 2 1 7 121.77563 -0.00000 + 77 Torsion 6 4 1 7 -55.02397 0.00000 + 78 Torsion 7 1 6 8 178.09161 0.00000 + 79 Torsion 7 2 6 8 -94.47650 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13416,31 +13438,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 414.0 - Time prior to 1st pass: 414.0 + Time after variat. SCF: 224.1 + Time prior to 1st pass: 224.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324064 -5.19D+01 3.35D-06 2.72D-10 415.0 - 7.32D-07 2.85D-10 - d= 0,ls=0.0,diis 2 -31.9343324063 9.31D-11 1.77D-06 3.03D-10 415.9 - 3.18D-07 1.63D-10 + d= 0,ls=0.0,diis 1 -31.9343334668 -5.19D+01 1.49D-06 1.08D-10 224.7 + 4.20D-07 9.40D-11 + d= 0,ls=0.0,diis 2 -31.9343334668 -3.11D-11 8.51D-07 7.01D-11 225.2 + 1.40D-07 2.85D-11 - Total DFT energy = -31.934332406330 - One electron energy = -78.896274159539 - Coulomb energy = 35.358813142902 - Exchange-Corr. energy = -8.392666924138 - Nuclear repulsion energy = 19.995795534445 + Total DFT energy = -31.934333466792 + One electron energy = -78.897756341920 + Coulomb energy = 35.359544534046 + Exchange-Corr. energy = -8.392677206004 + Nuclear repulsion energy = 19.996555547086 - Numeric. integr. density = 15.000000882540 + Numeric. integr. density = 15.000000900024 - Total iterative time = 1.8s + Total iterative time = 1.1s @@ -13450,8 +13472,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-4.1D-09 hess= 1.6D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-3.7D-10 hess= 5.5D-11 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13468,14 +13490,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813790 0.96625628 1.41040155 - 2 h 1.0000 -1.36912237 0.16129804 0.48355689 - 3 h 1.0000 -0.81311335 -3.18252817 -0.62659792 - 4 h 1.0000 1.35032510 -0.21162665 0.53885487 - 5 li 3.0000 2.10830105 0.98088971 -0.67867934 - 6 li 3.0000 -0.17164634 -1.26860468 0.10341273 - 7 li 3.0000 -1.72986251 1.50704602 -0.75712155 - 8 h 1.0000 -0.04544652 -3.28870863 -0.61137795 + 1 li 3.0000 0.10808761 0.96578137 1.41142946 + 2 h 1.0000 -1.36957520 0.16195224 0.48392328 + 3 h 1.0000 -0.81230716 -3.18280115 -0.62666421 + 4 h 1.0000 1.34965833 -0.21183081 0.53895313 + 5 li 3.0000 2.10744631 0.98009250 -0.67981557 + 6 li 3.0000 -0.17253963 -1.26831275 0.10346310 + 7 li 3.0000 -1.72863303 1.50738164 -0.75743151 + 8 h 1.0000 -0.04456426 -3.28824111 -0.61140839 Atomic Mass ----------- @@ -13484,13 +13506,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9957955344 + Effective nuclear repulsion energy (a.u.) 19.9965555471 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1274302426 0.0665119170 0.0349147359 + 0.1252802856 0.0640757505 0.0335242002 NWChem DFT Module @@ -13501,7 +13523,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332406330 + Total DFT energy = -31.934333466792 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -13511,21 +13533,21 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204351 1.825960 2.665272 0.000002 -0.000005 -0.000015 - 2 h -2.587266 0.304809 0.913790 0.000005 -0.000005 0.000010 - 3 h -1.536561 -6.014106 -1.184098 -0.000015 0.000004 -0.000004 - 4 h 2.551744 -0.399916 1.018288 0.000008 0.000001 0.000001 - 5 li 3.984111 1.853613 -1.282518 -0.000010 -0.000003 0.000017 - 6 li -0.324365 -2.397315 0.195422 0.000000 0.000002 -0.000004 - 7 li -3.268966 2.847904 -1.430752 -0.000005 0.000006 -0.000002 - 8 h -0.085881 -6.214758 -1.155337 0.000014 -0.000001 -0.000003 + 1 li 0.204256 1.825062 2.667215 0.000001 -0.000006 -0.000003 + 2 h -2.588122 0.306045 0.914482 -0.000004 -0.000001 0.000002 + 3 h -1.535038 -6.014622 -1.184224 0.000001 0.000000 -0.000004 + 4 h 2.550484 -0.400302 1.018474 -0.000003 -0.000002 0.000003 + 5 li 3.982496 1.852106 -1.284665 0.000001 0.000002 0.000002 + 6 li -0.326053 -2.396764 0.195517 0.000003 0.000005 -0.000000 + 7 li -3.266643 2.848538 -1.431338 0.000001 -0.000000 0.000004 + 8 h -0.084214 -6.213875 -1.155394 -0.000001 0.000001 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 57 -31.93433241 -3.9D-09 0.00002 0.00000 0.00007 0.00013 418.5 - ok +@ 57 -31.93433347 -3.1D-10 0.00000 0.00000 0.00004 0.00009 226.5 + ok ok @@ -13536,85 +13558,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92075 -0.00000 - 2 Stretch 1 4 1.92095 -0.00000 - 3 Stretch 1 5 2.89225 -0.00001 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89290 0.00000 - 6 Stretch 2 6 1.90344 -0.00000 - 7 Stretch 2 7 1.86560 0.00000 - 8 Stretch 3 8 0.77512 0.00002 - 9 Stretch 4 5 1.86521 -0.00001 - 10 Stretch 4 6 1.90347 0.00000 - 11 Stretch 6 8 2.14655 -0.00000 - 12 Bend 1 2 6 85.83338 0.00000 - 13 Bend 1 2 7 99.63180 0.00000 - 14 Bend 1 4 5 99.60834 -0.00000 - 15 Bend 1 4 6 85.82709 -0.00000 - 16 Bend 1 5 4 40.90844 0.00000 - 17 Bend 1 6 8 165.57720 0.00000 - 18 Bend 1 6 2 47.36232 -0.00000 - 19 Bend 1 6 4 47.36801 -0.00000 - 20 Bend 1 7 2 40.88899 -0.00000 - 21 Bend 2 1 4 91.22840 0.00000 - 22 Bend 2 1 5 100.68796 0.00000 - 23 Bend 2 1 6 46.80430 0.00000 - 24 Bend 2 1 7 39.47921 0.00000 - 25 Bend 2 6 8 144.14088 -0.00000 - 26 Bend 2 6 4 92.30339 -0.00000 - 27 Bend 3 8 6 79.59509 -0.00000 - 28 Bend 4 1 5 39.48322 -0.00000 - 29 Bend 4 1 6 46.80490 0.00000 - 30 Bend 4 1 7 100.69226 0.00000 - 31 Bend 4 6 8 123.48697 0.00000 - 32 Bend 5 1 6 73.50792 0.00000 - 33 Bend 5 1 7 84.10220 0.00000 - 34 Bend 5 4 6 122.04761 0.00000 - 35 Bend 6 1 7 73.50778 0.00000 - 36 Bend 6 2 7 122.05442 0.00000 - 37 Torsion 1 2 6 8 166.77468 0.00000 - 38 Torsion 1 2 6 4 -16.57582 0.00000 - 39 Torsion 1 4 6 8 -165.77839 -0.00000 - 40 Torsion 1 4 6 2 16.57426 -0.00000 - 41 Torsion 1 5 4 6 91.08336 -0.00000 - 42 Torsion 1 6 8 3 135.12730 -0.00000 - 43 Torsion 1 6 2 7 98.76128 0.00000 - 44 Torsion 1 6 4 5 -98.72953 0.00000 - 45 Torsion 1 7 2 6 -91.10687 -0.00000 - 46 Torsion 2 1 4 5 105.40919 0.00000 - 47 Torsion 2 1 4 6 -16.41083 0.00000 - 48 Torsion 2 1 5 4 -78.76818 -0.00000 - 49 Torsion 2 1 6 8 -147.44801 0.00000 - 50 Torsion 2 1 6 4 157.20416 0.00000 - 51 Torsion 2 6 8 3 -2.36323 0.00000 - 52 Torsion 2 6 1 4 -157.20416 -0.00000 - 53 Torsion 2 6 1 5 -122.90799 -0.00000 - 54 Torsion 2 6 1 7 -34.28935 -0.00000 - 55 Torsion 2 6 4 5 -82.15527 0.00000 - 56 Torsion 2 7 1 4 78.76095 0.00000 - 57 Torsion 2 7 1 5 114.74974 -0.00000 - 58 Torsion 2 7 1 6 40.23883 -0.00000 - 59 Torsion 3 8 6 4 -178.34814 -0.00000 - 60 Torsion 4 1 2 6 16.41099 -0.00000 - 61 Torsion 4 1 2 7 -105.41735 -0.00000 - 62 Torsion 4 1 6 8 55.34783 0.00000 - 63 Torsion 4 5 1 6 -40.24364 -0.00000 - 64 Torsion 4 5 1 7 -114.75440 -0.00000 - 65 Torsion 4 6 1 5 34.29617 -0.00000 - 66 Torsion 4 6 1 7 122.91481 0.00000 - 67 Torsion 4 6 2 7 82.18546 0.00000 - 68 Torsion 5 1 2 6 55.00642 -0.00000 - 69 Torsion 5 1 2 7 -66.82193 -0.00000 - 70 Torsion 5 1 4 6 -121.82002 -0.00000 - 71 Torsion 5 1 6 8 89.64400 -0.00000 - 72 Torsion 5 4 1 6 121.82002 0.00000 - 73 Torsion 5 4 1 7 66.81880 -0.00000 - 74 Torsion 5 4 6 8 95.49208 0.00000 - 75 Torsion 6 1 2 7 -121.82835 -0.00000 - 76 Torsion 6 2 1 7 121.82835 0.00000 - 77 Torsion 6 4 1 7 -55.00122 -0.00000 - 78 Torsion 7 1 6 8 178.26265 0.00000 - 79 Torsion 7 2 6 8 -94.46404 0.00000 + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92080 -0.00000 + 3 Stretch 1 5 2.89326 -0.00000 + 4 Stretch 1 6 2.60398 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90350 -0.00000 + 7 Stretch 2 7 1.86549 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86556 0.00000 + 10 Stretch 4 6 1.90339 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82427 -0.00000 + 13 Bend 1 2 7 99.64587 0.00000 + 14 Bend 1 4 5 99.64826 0.00000 + 15 Bend 1 4 6 85.83026 -0.00000 + 16 Bend 1 5 4 40.88163 -0.00000 + 17 Bend 1 6 8 165.51565 -0.00000 + 18 Bend 1 6 2 47.36848 0.00000 + 19 Bend 1 6 4 47.36547 0.00000 + 20 Bend 1 7 2 40.88510 -0.00000 + 21 Bend 2 1 4 91.22370 0.00000 + 22 Bend 2 1 5 100.64085 0.00000 + 23 Bend 2 1 6 46.80725 0.00000 + 24 Bend 2 1 7 39.46903 -0.00000 + 25 Bend 2 6 8 144.20693 -0.00000 + 26 Bend 2 6 4 92.29981 0.00000 + 27 Bend 3 8 6 79.60048 0.00000 + 28 Bend 4 1 5 39.47011 0.00000 + 29 Bend 4 1 6 46.80427 -0.00000 + 30 Bend 4 1 7 100.63832 0.00000 + 31 Bend 4 6 8 123.42450 -0.00000 + 32 Bend 5 1 6 73.48045 0.00000 + 33 Bend 5 1 7 84.02676 0.00000 + 34 Bend 5 4 6 122.00574 -0.00000 + 35 Bend 6 1 7 73.48023 0.00000 + 36 Bend 6 2 7 122.00222 -0.00000 + 37 Torsion 1 2 6 8 166.75541 0.00000 + 38 Torsion 1 2 6 4 -16.59888 0.00000 + 39 Torsion 1 4 6 8 -165.75015 0.00000 + 40 Torsion 1 4 6 2 16.59970 -0.00000 + 41 Torsion 1 5 4 6 91.10464 0.00000 + 42 Torsion 1 6 8 3 135.24475 0.00000 + 43 Torsion 1 6 2 7 98.77103 -0.00000 + 44 Torsion 1 6 4 5 -98.77765 -0.00000 + 45 Torsion 1 7 2 6 -91.09535 0.00000 + 46 Torsion 2 1 4 5 105.34364 0.00000 + 47 Torsion 2 1 4 6 -16.43516 0.00000 + 48 Torsion 2 1 5 4 -78.81490 -0.00000 + 49 Torsion 2 1 6 8 -147.60606 0.00000 + 50 Torsion 2 1 6 4 157.17056 0.00000 + 51 Torsion 2 6 8 3 -2.38403 0.00000 + 52 Torsion 2 6 1 4 -157.17056 -0.00000 + 53 Torsion 2 6 1 5 -122.86226 -0.00000 + 54 Torsion 2 6 1 7 -34.30936 0.00000 + 55 Torsion 2 6 4 5 -82.17795 -0.00000 + 56 Torsion 2 7 1 4 78.81766 0.00000 + 57 Torsion 2 7 1 5 114.78047 0.00000 + 58 Torsion 2 7 1 6 40.27649 0.00000 + 59 Torsion 3 8 6 4 -178.36730 -0.00000 + 60 Torsion 4 1 2 6 16.43434 -0.00000 + 61 Torsion 4 1 2 7 -105.33992 -0.00000 + 62 Torsion 4 1 6 8 55.22338 -0.00000 + 63 Torsion 4 5 1 6 -40.27167 0.00000 + 64 Torsion 4 5 1 7 -114.77542 0.00000 + 65 Torsion 4 6 1 5 34.30830 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17216 -0.00000 + 68 Torsion 5 1 2 6 55.02437 0.00000 + 69 Torsion 5 1 2 7 -66.74989 0.00000 + 70 Torsion 5 1 4 6 -121.77880 0.00000 + 71 Torsion 5 1 6 8 89.53168 0.00000 + 72 Torsion 5 4 1 6 121.77880 -0.00000 + 73 Torsion 5 4 1 7 66.75422 0.00000 + 74 Torsion 5 4 6 8 95.47220 -0.00000 + 75 Torsion 6 1 2 7 -121.77426 0.00000 + 76 Torsion 6 2 1 7 121.77426 -0.00000 + 77 Torsion 6 4 1 7 -55.02458 0.00000 + 78 Torsion 7 1 6 8 178.08457 0.00000 + 79 Torsion 7 2 6 8 -94.47356 -0.00000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13626,31 +13648,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 418.6 - Time prior to 1st pass: 418.6 + Time after variat. SCF: 226.5 + Time prior to 1st pass: 226.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324098 -5.19D+01 3.18D-06 2.44D-10 419.6 - 7.03D-07 2.58D-10 - d= 0,ls=0.0,diis 2 -31.9343324097 7.40D-11 1.67D-06 2.68D-10 420.5 - 3.00D-07 1.44D-10 + d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 7.70D-07 2.47D-11 227.1 + 1.87D-07 1.90D-11 + d= 0,ls=0.0,diis 2 -31.9343334671 3.03D-11 5.83D-07 3.44D-11 227.6 + 7.55D-08 1.08D-11 - Total DFT energy = -31.934332409748 - One electron energy = -78.896331370039 - Coulomb energy = 35.358840840293 - Exchange-Corr. energy = -8.392666898353 - Nuclear repulsion energy = 19.995825018351 + Total DFT energy = -31.934333467052 + One electron energy = -78.897708437270 + Coulomb energy = 35.359513476746 + Exchange-Corr. energy = -8.392675013483 + Nuclear repulsion energy = 19.996536506955 - Numeric. integr. density = 15.000000883993 + Numeric. integr. density = 15.000000900904 - Total iterative time = 1.8s + Total iterative time = 1.0s @@ -13660,8 +13682,8 @@ task dft frequencies = 0.7510 (Exact = 0.7500) Line search: - step= 1.00 grad=-3.6D-09 hess= 1.8D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 + step= 1.00 grad=-2.5D-10 hess=-1.3D-11 energy= -31.934333 mode=accept + new step= 1.00 predicted energy= -31.934333 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 @@ -13678,14 +13700,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813539 0.96623763 1.41045713 - 2 h 1.0000 -1.36914959 0.16133579 0.48358025 - 3 h 1.0000 -0.81306712 -3.18254614 -0.62660534 - 4 h 1.0000 1.35028667 -0.21163673 0.53886093 - 5 li 3.0000 2.10825818 0.98084096 -0.67874458 - 6 li 3.0000 -0.17169893 -1.26858887 0.10342359 - 7 li 3.0000 -1.72979587 1.50706235 -0.75713694 - 8 h 1.0000 -0.04539577 -3.28868307 -0.61138575 + 1 li 3.0000 0.10808792 0.96578923 1.41142406 + 2 h 1.0000 -1.36956419 0.16194689 0.48392095 + 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 + 4 h 1.0000 1.34966819 -0.21182674 0.53895011 + 5 li 3.0000 2.10744588 0.98010247 -0.67980639 + 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 + 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 + 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 Atomic Mass ----------- @@ -13694,13 +13716,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9958250184 + Effective nuclear repulsion energy (a.u.) 19.9965365070 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1273118168 0.0663786209 0.0348610671 + 0.1252651450 0.0641053391 0.0335620114 NWChem DFT Module @@ -13711,7 +13733,7 @@ task dft frequencies The DFT is already converged - Total DFT energy = -31.934332409748 + Total DFT energy = -31.934333467052 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F @@ -13721,2540 +13743,20 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204346 1.825924 2.665377 0.000002 -0.000005 -0.000014 - 2 h -2.587318 0.304880 0.913834 0.000005 -0.000004 0.000010 - 3 h -1.536474 -6.014140 -1.184112 -0.000014 0.000004 -0.000004 - 4 h 2.551672 -0.399935 1.018300 0.000008 0.000001 0.000001 - 5 li 3.984030 1.853521 -1.282641 -0.000009 -0.000003 0.000016 - 6 li -0.324464 -2.397285 0.195442 0.000001 0.000002 -0.000004 - 7 li -3.268840 2.847935 -1.430781 -0.000005 0.000006 -0.000002 - 8 h -0.085786 -6.214710 -1.155352 0.000013 -0.000001 -0.000003 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 + 6 li -0.326043 -2.396780 0.195530 0.000003 0.000005 -0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.155376 -0.000000 0.000001 -0.000004 no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 58 -31.93433241 -3.4D-09 0.00001 0.00000 0.00007 0.00013 423.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92077 -0.00000 - 2 Stretch 1 4 1.92094 -0.00000 - 3 Stretch 1 5 2.89231 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89291 0.00000 - 6 Stretch 2 6 1.90344 -0.00000 - 7 Stretch 2 7 1.86559 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86523 -0.00001 - 10 Stretch 4 6 1.90347 0.00000 - 11 Stretch 6 8 2.14655 -0.00000 - 12 Bend 1 2 6 85.83292 0.00000 - 13 Bend 1 2 7 99.63242 0.00000 - 14 Bend 1 4 5 99.61062 -0.00000 - 15 Bend 1 4 6 85.82730 -0.00000 - 16 Bend 1 5 4 40.90693 0.00000 - 17 Bend 1 6 8 165.57414 0.00000 - 18 Bend 1 6 2 47.36268 -0.00000 - 19 Bend 1 6 4 47.36787 -0.00000 - 20 Bend 1 7 2 40.88891 -0.00000 - 21 Bend 2 1 4 91.22804 0.00000 - 22 Bend 2 1 5 100.68542 0.00000 - 23 Bend 2 1 6 46.80440 0.00000 - 24 Bend 2 1 7 39.47866 0.00000 - 25 Bend 2 6 8 144.14464 -0.00000 - 26 Bend 2 6 4 92.30321 -0.00000 - 27 Bend 3 8 6 79.59540 -0.00000 - 28 Bend 4 1 5 39.48245 -0.00000 - 29 Bend 4 1 6 46.80483 0.00000 - 30 Bend 4 1 7 100.68925 0.00000 - 31 Bend 4 6 8 123.48334 0.00000 - 32 Bend 5 1 6 73.50643 0.00000 - 33 Bend 5 1 7 84.09818 0.00000 - 34 Bend 5 4 6 122.04554 0.00000 - 35 Bend 6 1 7 73.50625 0.00000 - 36 Bend 6 2 7 122.05160 0.00000 - 37 Torsion 1 2 6 8 166.77470 0.00000 - 38 Torsion 1 2 6 4 -16.57710 0.00000 - 39 Torsion 1 4 6 8 -165.77757 -0.00000 - 40 Torsion 1 4 6 2 16.57568 -0.00000 - 41 Torsion 1 5 4 6 91.08467 -0.00000 - 42 Torsion 1 6 8 3 135.13587 -0.00000 - 43 Torsion 1 6 2 7 98.76166 0.00000 - 44 Torsion 1 6 4 5 -98.73231 0.00000 - 45 Torsion 1 7 2 6 -91.10620 -0.00000 - 46 Torsion 2 1 4 5 105.40582 0.00000 - 47 Torsion 2 1 4 6 -16.41217 0.00000 - 48 Torsion 2 1 5 4 -78.77049 -0.00000 - 49 Torsion 2 1 6 8 -147.45897 0.00000 - 50 Torsion 2 1 6 4 157.20229 0.00000 - 51 Torsion 2 6 8 3 -2.36533 0.00000 - 52 Torsion 2 6 1 4 -157.20229 -0.00000 - 53 Torsion 2 6 1 5 -122.90560 -0.00000 - 54 Torsion 2 6 1 7 -34.29044 -0.00000 - 55 Torsion 2 6 4 5 -82.15663 0.00000 - 56 Torsion 2 7 1 4 78.76397 0.00000 - 57 Torsion 2 7 1 5 114.75134 -0.00000 - 58 Torsion 2 7 1 6 40.24083 -0.00000 - 59 Torsion 3 8 6 4 -178.34886 -0.00000 - 60 Torsion 4 1 2 6 16.41228 -0.00000 - 61 Torsion 4 1 2 7 -105.41315 -0.00000 - 62 Torsion 4 1 6 8 55.33874 0.00000 - 63 Torsion 4 5 1 6 -40.24502 -0.00000 - 64 Torsion 4 5 1 7 -114.75534 -0.00000 - 65 Torsion 4 6 1 5 34.29669 -0.00000 - 66 Torsion 4 6 1 7 122.91185 0.00000 - 67 Torsion 4 6 2 7 82.18456 0.00000 - 68 Torsion 5 1 2 6 55.00732 -0.00000 - 69 Torsion 5 1 2 7 -66.81811 -0.00000 - 70 Torsion 5 1 4 6 -121.81799 -0.00000 - 71 Torsion 5 1 6 8 89.63543 -0.00000 - 72 Torsion 5 4 1 6 121.81799 0.00000 - 73 Torsion 5 4 1 7 66.81549 -0.00000 - 74 Torsion 5 4 6 8 95.49012 0.00000 - 75 Torsion 6 1 2 7 -121.82543 -0.00000 - 76 Torsion 6 2 1 7 121.82543 0.00000 - 77 Torsion 6 4 1 7 -55.00250 -0.00000 - 78 Torsion 7 1 6 8 178.25059 0.00000 - 79 Torsion 7 2 6 8 -94.46364 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 423.3 - Time prior to 1st pass: 423.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324128 -5.19D+01 2.97D-06 2.15D-10 424.3 - 6.58D-07 2.27D-10 - d= 0,ls=0.0,diis 2 -31.9343324128 6.88D-11 1.57D-06 2.37D-10 425.2 - 2.82D-07 1.27D-10 - - - Total DFT energy = -31.934332412755 - One electron energy = -78.896381958522 - Coulomb energy = 35.358865100908 - Exchange-Corr. energy = -8.392666831611 - Nuclear repulsion energy = 19.995851276470 - - Numeric. integr. density = 15.000000885052 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-3.2D-09 hess= 1.6D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 59 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813313 0.96621951 1.41050892 - 2 h 1.0000 -1.36917519 0.16137153 0.48360049 - 3 h 1.0000 -0.81302275 -3.18256452 -0.62661064 - 4 h 1.0000 1.35024988 -0.21164718 0.53886521 - 5 li 3.0000 2.10821822 0.98079565 -0.67880494 - 6 li 3.0000 -0.17174958 -1.26857444 0.10343263 - 7 li 3.0000 -1.72973370 1.50708090 -0.75714986 - 8 h 1.0000 -0.04534705 -3.28865952 -0.61139252 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9958512765 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1271957755 0.0662635326 0.0348140654 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332412755 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204342 1.825890 2.665475 0.000002 -0.000005 -0.000013 - 2 h -2.587366 0.304948 0.913872 0.000004 -0.000004 0.000009 - 3 h -1.536390 -6.014175 -1.184122 -0.000013 0.000004 -0.000004 - 4 h 2.551602 -0.399955 1.018308 0.000007 0.000000 0.000001 - 5 li 3.983955 1.853435 -1.282755 -0.000009 -0.000002 0.000015 - 6 li -0.324560 -2.397258 0.195459 0.000001 0.000002 -0.000004 - 7 li -3.268723 2.847970 -1.430806 -0.000004 0.000006 -0.000001 - 8 h -0.085693 -6.214665 -1.155364 0.000012 -0.000001 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 59 -31.93433241 -3.0D-09 0.00001 0.00000 0.00006 0.00012 427.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92078 -0.00000 - 2 Stretch 1 4 1.92093 -0.00000 - 3 Stretch 1 5 2.89237 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89293 0.00000 - 6 Stretch 2 6 1.90344 -0.00000 - 7 Stretch 2 7 1.86558 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86525 -0.00001 - 10 Stretch 4 6 1.90347 -0.00000 - 11 Stretch 6 8 2.14655 -0.00000 - 12 Bend 1 2 6 85.83250 -0.00000 - 13 Bend 1 2 7 99.63297 0.00000 - 14 Bend 1 4 5 99.61273 -0.00000 - 15 Bend 1 4 6 85.82751 -0.00000 - 16 Bend 1 5 4 40.90554 0.00000 - 17 Bend 1 6 8 165.57115 0.00000 - 18 Bend 1 6 2 47.36302 -0.00000 - 19 Bend 1 6 4 47.36774 -0.00000 - 20 Bend 1 7 2 40.88886 -0.00000 - 21 Bend 2 1 4 91.22766 0.00000 - 22 Bend 2 1 5 100.68304 0.00000 - 23 Bend 2 1 6 46.80448 0.00000 - 24 Bend 2 1 7 39.47817 0.00000 - 25 Bend 2 6 8 144.14827 -0.00000 - 26 Bend 2 6 4 92.30303 -0.00000 - 27 Bend 3 8 6 79.59567 -0.00000 - 28 Bend 4 1 5 39.48173 -0.00000 - 29 Bend 4 1 6 46.80475 0.00000 - 30 Bend 4 1 7 100.68646 0.00000 - 31 Bend 4 6 8 123.47986 0.00000 - 32 Bend 5 1 6 73.50507 0.00000 - 33 Bend 5 1 7 84.09445 0.00000 - 34 Bend 5 4 6 122.04367 0.00000 - 35 Bend 6 1 7 73.50487 0.00000 - 36 Bend 6 2 7 122.04909 0.00000 - 37 Torsion 1 2 6 8 166.77464 0.00000 - 38 Torsion 1 2 6 4 -16.57836 0.00000 - 39 Torsion 1 4 6 8 -165.77673 -0.00000 - 40 Torsion 1 4 6 2 16.57706 -0.00000 - 41 Torsion 1 5 4 6 91.08591 -0.00000 - 42 Torsion 1 6 8 3 135.14392 -0.00000 - 43 Torsion 1 6 2 7 98.76200 0.00000 - 44 Torsion 1 6 4 5 -98.73488 0.00000 - 45 Torsion 1 7 2 6 -91.10560 -0.00000 - 46 Torsion 2 1 4 5 105.40270 0.00000 - 47 Torsion 2 1 4 6 -16.41346 0.00000 - 48 Torsion 2 1 5 4 -78.77260 -0.00000 - 49 Torsion 2 1 6 8 -147.46943 0.00000 - 50 Torsion 2 1 6 4 157.20046 0.00000 - 51 Torsion 2 6 8 3 -2.36742 0.00000 - 52 Torsion 2 6 1 4 -157.20046 -0.00000 - 53 Torsion 2 6 1 5 -122.90332 -0.00000 - 54 Torsion 2 6 1 7 -34.29141 -0.00000 - 55 Torsion 2 6 4 5 -82.15782 0.00000 - 56 Torsion 2 7 1 4 78.76670 0.00000 - 57 Torsion 2 7 1 5 114.75276 -0.00000 - 58 Torsion 2 7 1 6 40.24260 -0.00000 - 59 Torsion 3 8 6 4 -178.34966 -0.00000 - 60 Torsion 4 1 2 6 16.41354 -0.00000 - 61 Torsion 4 1 2 7 -105.40930 -0.00000 - 62 Torsion 4 1 6 8 55.33011 -0.00000 - 63 Torsion 4 5 1 6 -40.24626 -0.00000 - 64 Torsion 4 5 1 7 -114.75621 -0.00000 - 65 Torsion 4 6 1 5 34.29714 -0.00000 - 66 Torsion 4 6 1 7 122.90905 0.00000 - 67 Torsion 4 6 2 7 82.18364 0.00000 - 68 Torsion 5 1 2 6 55.00821 -0.00000 - 69 Torsion 5 1 2 7 -66.81463 -0.00000 - 70 Torsion 5 1 4 6 -121.81617 -0.00000 - 71 Torsion 5 1 6 8 89.62725 -0.00000 - 72 Torsion 5 4 1 6 121.81617 0.00000 - 73 Torsion 5 4 1 7 66.81242 -0.00000 - 74 Torsion 5 4 6 8 95.48839 0.00000 - 75 Torsion 6 1 2 7 -121.82284 -0.00000 - 76 Torsion 6 2 1 7 121.82284 0.00000 - 77 Torsion 6 4 1 7 -55.00374 -0.00000 - 78 Torsion 7 1 6 8 178.23916 0.00000 - 79 Torsion 7 2 6 8 -94.46336 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 427.9 - Time prior to 1st pass: 428.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324154 -5.19D+01 2.82D-06 1.92D-10 428.9 - 6.28D-07 2.02D-10 - d= 0,ls=0.0,diis 2 -31.9343324154 6.07D-11 1.49D-06 2.11D-10 429.8 - 2.66D-07 1.13D-10 - - - Total DFT energy = -31.934332415370 - One electron energy = -78.896430048511 - Coulomb energy = 35.358888274554 - Exchange-Corr. energy = -8.392666781062 - Nuclear repulsion energy = 19.995876139649 - - Numeric. integr. density = 15.000000886267 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.8D-09 hess= 1.7D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 60 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10813138 0.96620282 1.41055794 - 2 h 1.0000 -1.36919896 0.16140583 0.48362041 - 3 h 1.0000 -0.81298014 -3.18258048 -0.62661983 - 4 h 1.0000 1.35021528 -0.21165708 0.53886955 - 5 li 3.0000 2.10817951 0.98075174 -0.67886273 - 6 li 3.0000 -0.17179791 -1.26856102 0.10344225 - 7 li 3.0000 -1.72967546 1.50709822 -0.75716230 - 8 h 1.0000 -0.04530075 -3.28863810 -0.61139600 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9958761396 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1270803253 0.0661506893 0.0347702100 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332415370 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204339 1.825859 2.665568 0.000002 -0.000005 -0.000013 - 2 h -2.587411 0.305013 0.913910 0.000004 -0.000004 0.000009 - 3 h -1.536310 -6.014205 -1.184140 -0.000012 0.000004 -0.000004 - 4 h 2.551537 -0.399974 1.018316 0.000007 0.000000 0.000001 - 5 li 3.983882 1.853352 -1.282865 -0.000008 -0.000002 0.000014 - 6 li -0.324651 -2.397233 0.195478 0.000001 0.000002 -0.000003 - 7 li -3.268613 2.848003 -1.430829 -0.000004 0.000005 -0.000001 - 8 h -0.085606 -6.214625 -1.155371 0.000011 -0.000001 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 60 -31.93433242 -2.6D-09 0.00001 0.00000 0.00006 0.00011 432.3 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92079 -0.00000 - 2 Stretch 1 4 1.92093 -0.00000 - 3 Stretch 1 5 2.89242 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89294 0.00000 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86558 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86527 -0.00001 - 10 Stretch 4 6 1.90346 -0.00000 - 11 Stretch 6 8 2.14656 -0.00000 - 12 Bend 1 2 6 85.83213 -0.00000 - 13 Bend 1 2 7 99.63353 0.00000 - 14 Bend 1 4 5 99.61472 -0.00000 - 15 Bend 1 4 6 85.82770 -0.00000 - 16 Bend 1 5 4 40.90423 0.00000 - 17 Bend 1 6 8 165.56829 0.00000 - 18 Bend 1 6 2 47.36332 -0.00000 - 19 Bend 1 6 4 47.36762 -0.00000 - 20 Bend 1 7 2 40.88878 -0.00000 - 21 Bend 2 1 4 91.22731 0.00000 - 22 Bend 2 1 5 100.68077 0.00000 - 23 Bend 2 1 6 46.80455 0.00000 - 24 Bend 2 1 7 39.47769 0.00000 - 25 Bend 2 6 8 144.15175 -0.00000 - 26 Bend 2 6 4 92.30284 -0.00000 - 27 Bend 3 8 6 79.59593 -0.00000 - 28 Bend 4 1 5 39.48104 -0.00000 - 29 Bend 4 1 6 46.80469 0.00000 - 30 Bend 4 1 7 100.68382 0.00000 - 31 Bend 4 6 8 123.47652 0.00000 - 32 Bend 5 1 6 73.50377 0.00000 - 33 Bend 5 1 7 84.09091 0.00000 - 34 Bend 5 4 6 122.04187 0.00000 - 35 Bend 6 1 7 73.50356 0.00000 - 36 Bend 6 2 7 122.04673 0.00000 - 37 Torsion 1 2 6 8 166.77455 0.00000 - 38 Torsion 1 2 6 4 -16.57955 0.00000 - 39 Torsion 1 4 6 8 -165.77590 -0.00000 - 40 Torsion 1 4 6 2 16.57837 -0.00000 - 41 Torsion 1 5 4 6 91.08706 -0.00000 - 42 Torsion 1 6 8 3 135.15212 -0.00000 - 43 Torsion 1 6 2 7 98.76237 0.00000 - 44 Torsion 1 6 4 5 -98.73731 0.00000 - 45 Torsion 1 7 2 6 -91.10507 -0.00000 - 46 Torsion 2 1 4 5 105.39971 0.00000 - 47 Torsion 2 1 4 6 -16.41470 0.00000 - 48 Torsion 2 1 5 4 -78.77463 -0.00000 - 49 Torsion 2 1 6 8 -147.47936 0.00000 - 50 Torsion 2 1 6 4 157.19873 0.00000 - 51 Torsion 2 6 8 3 -2.36880 0.00000 - 52 Torsion 2 6 1 4 -157.19873 -0.00000 - 53 Torsion 2 6 1 5 -122.90115 -0.00000 - 54 Torsion 2 6 1 7 -34.29231 -0.00000 - 55 Torsion 2 6 4 5 -82.15894 0.00000 - 56 Torsion 2 7 1 4 78.76928 0.00000 - 57 Torsion 2 7 1 5 114.75410 -0.00000 - 58 Torsion 2 7 1 6 40.24426 -0.00000 - 59 Torsion 3 8 6 4 -178.34988 -0.00000 - 60 Torsion 4 1 2 6 16.41473 -0.00000 - 61 Torsion 4 1 2 7 -105.40566 -0.00000 - 62 Torsion 4 1 6 8 55.32191 -0.00000 - 63 Torsion 4 5 1 6 -40.24746 -0.00000 - 64 Torsion 4 5 1 7 -114.75706 -0.00000 - 65 Torsion 4 6 1 5 34.29758 -0.00000 - 66 Torsion 4 6 1 7 122.90642 0.00000 - 67 Torsion 4 6 2 7 82.18282 0.00000 - 68 Torsion 5 1 2 6 55.00905 -0.00000 - 69 Torsion 5 1 2 7 -66.81134 -0.00000 - 70 Torsion 5 1 4 6 -121.81441 -0.00000 - 71 Torsion 5 1 6 8 89.61949 -0.00000 - 72 Torsion 5 4 1 6 121.81441 0.00000 - 73 Torsion 5 4 1 7 66.80949 -0.00000 - 74 Torsion 5 4 6 8 95.48679 0.00000 - 75 Torsion 6 1 2 7 -121.82039 -0.00000 - 76 Torsion 6 2 1 7 121.82039 0.00000 - 77 Torsion 6 4 1 7 -55.00492 -0.00000 - 78 Torsion 7 1 6 8 178.22833 0.00000 - 79 Torsion 7 2 6 8 -94.46308 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 432.4 - Time prior to 1st pass: 432.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324177 -5.19D+01 2.64D-06 1.69D-10 433.4 - 5.89D-07 1.79D-10 - d= 0,ls=0.0,diis 2 -31.9343324177 5.44D-11 1.40D-06 1.86D-10 434.3 - 2.50D-07 1.00D-10 - - - Total DFT energy = -31.934332417686 - One electron energy = -78.896473350365 - Coulomb energy = 35.358909103647 - Exchange-Corr. energy = -8.392666693030 - Nuclear repulsion energy = 19.995898522061 - - Numeric. integr. density = 15.000000887244 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.5D-09 hess= 1.4D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 61 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812954 0.96618670 1.41060425 - 2 h 1.0000 -1.36922092 0.16143813 0.48363833 - 3 h 1.0000 -0.81294027 -3.18259651 -0.62662672 - 4 h 1.0000 1.35018279 -0.21166645 0.53887313 - 5 li 3.0000 2.10814304 0.98071131 -0.67891646 - 6 li 3.0000 -0.17184336 -1.26854861 0.10345045 - 7 li 3.0000 -1.72962062 1.50711559 -0.75717377 - 8 h 1.0000 -0.04525724 -3.28861823 -0.61139991 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9958985221 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1269710088 0.0660495208 0.0347298212 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332417686 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204335 1.825828 2.665656 0.000002 -0.000005 -0.000012 - 2 h -2.587452 0.305074 0.913944 0.000003 -0.000004 0.000008 - 3 h -1.536234 -6.014235 -1.184153 -0.000012 0.000004 -0.000004 - 4 h 2.551476 -0.399992 1.018323 0.000006 0.000000 0.000001 - 5 li 3.983813 1.853276 -1.282966 -0.000008 -0.000002 0.000014 - 6 li -0.324737 -2.397209 0.195493 0.000001 0.000002 -0.000003 - 7 li -3.268509 2.848035 -1.430851 -0.000004 0.000005 -0.000001 - 8 h -0.085524 -6.214587 -1.155378 0.000011 -0.000000 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 61 -31.93433242 -2.3D-09 0.00001 0.00000 0.00006 0.00010 436.9 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92079 -0.00000 - 2 Stretch 1 4 1.92092 -0.00000 - 3 Stretch 1 5 2.89247 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89296 0.00000 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86557 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86528 -0.00001 - 10 Stretch 4 6 1.90346 -0.00000 - 11 Stretch 6 8 2.14656 -0.00000 - 12 Bend 1 2 6 85.83179 -0.00000 - 13 Bend 1 2 7 99.63406 0.00000 - 14 Bend 1 4 5 99.61659 -0.00000 - 15 Bend 1 4 6 85.82787 -0.00000 - 16 Bend 1 5 4 40.90301 0.00000 - 17 Bend 1 6 8 165.56557 0.00000 - 18 Bend 1 6 2 47.36360 -0.00000 - 19 Bend 1 6 4 47.36750 -0.00000 - 20 Bend 1 7 2 40.88870 -0.00000 - 21 Bend 2 1 4 91.22696 0.00000 - 22 Bend 2 1 5 100.67862 0.00000 - 23 Bend 2 1 6 46.80461 0.00000 - 24 Bend 2 1 7 39.47724 0.00000 - 25 Bend 2 6 8 144.15504 -0.00000 - 26 Bend 2 6 4 92.30264 -0.00000 - 27 Bend 3 8 6 79.59616 -0.00000 - 28 Bend 4 1 5 39.48040 -0.00000 - 29 Bend 4 1 6 46.80463 0.00000 - 30 Bend 4 1 7 100.68134 0.00000 - 31 Bend 4 6 8 123.47340 0.00000 - 32 Bend 5 1 6 73.50256 0.00000 - 33 Bend 5 1 7 84.08758 0.00000 - 34 Bend 5 4 6 122.04020 0.00000 - 35 Bend 6 1 7 73.50234 0.00000 - 36 Bend 6 2 7 122.04456 0.00000 - 37 Torsion 1 2 6 8 166.77442 0.00000 - 38 Torsion 1 2 6 4 -16.58070 0.00000 - 39 Torsion 1 4 6 8 -165.77509 -0.00000 - 40 Torsion 1 4 6 2 16.57963 -0.00000 - 41 Torsion 1 5 4 6 91.08814 -0.00000 - 42 Torsion 1 6 8 3 135.15955 -0.00000 - 43 Torsion 1 6 2 7 98.76273 0.00000 - 44 Torsion 1 6 4 5 -98.73958 0.00000 - 45 Torsion 1 7 2 6 -91.10461 -0.00000 - 46 Torsion 2 1 4 5 105.39690 0.00000 - 47 Torsion 2 1 4 6 -16.41588 0.00000 - 48 Torsion 2 1 5 4 -78.77653 -0.00000 - 49 Torsion 2 1 6 8 -147.48863 0.00000 - 50 Torsion 2 1 6 4 157.19705 0.00000 - 51 Torsion 2 6 8 3 -2.37028 0.00000 - 52 Torsion 2 6 1 4 -157.19705 -0.00000 - 53 Torsion 2 6 1 5 -122.89907 -0.00000 - 54 Torsion 2 6 1 7 -34.29314 -0.00000 - 55 Torsion 2 6 4 5 -82.15995 0.00000 - 56 Torsion 2 7 1 4 78.77168 0.00000 - 57 Torsion 2 7 1 5 114.75532 -0.00000 - 58 Torsion 2 7 1 6 40.24579 -0.00000 - 59 Torsion 3 8 6 4 -178.35029 -0.00000 - 60 Torsion 4 1 2 6 16.41589 -0.00000 - 61 Torsion 4 1 2 7 -105.40226 -0.00000 - 62 Torsion 4 1 6 8 55.31431 -0.00000 - 63 Torsion 4 5 1 6 -40.24857 -0.00000 - 64 Torsion 4 5 1 7 -114.75786 -0.00000 - 65 Torsion 4 6 1 5 34.29798 -0.00000 - 66 Torsion 4 6 1 7 122.90392 0.00000 - 67 Torsion 4 6 2 7 82.18203 0.00000 - 68 Torsion 5 1 2 6 55.00988 -0.00000 - 69 Torsion 5 1 2 7 -66.80827 -0.00000 - 70 Torsion 5 1 4 6 -121.81278 -0.00000 - 71 Torsion 5 1 6 8 89.61229 -0.00000 - 72 Torsion 5 4 1 6 121.81278 0.00000 - 73 Torsion 5 4 1 7 66.80674 -0.00000 - 74 Torsion 5 4 6 8 95.48533 0.00000 - 75 Torsion 6 1 2 7 -121.81815 -0.00000 - 76 Torsion 6 2 1 7 121.81815 0.00000 - 77 Torsion 6 4 1 7 -55.00604 -0.00000 - 78 Torsion 7 1 6 8 178.21823 0.00000 - 79 Torsion 7 2 6 8 -94.46284 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 437.0 - Time prior to 1st pass: 437.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324198 -5.19D+01 2.49D-06 1.50D-10 438.0 - 5.55D-07 1.59D-10 - d= 0,ls=0.0,diis 2 -31.9343324197 4.83D-11 1.32D-06 1.65D-10 438.9 - 2.36D-07 8.84D-11 - - - Total DFT energy = -31.934332419706 - One electron energy = -78.896513061667 - Coulomb energy = 35.358928227286 - Exchange-Corr. energy = -8.392666608550 - Nuclear repulsion energy = 19.995919023225 - - Numeric. integr. density = 15.000000888177 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-2.2D-09 hess= 1.5D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 62 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812787 0.96617147 1.41064800 - 2 h 1.0000 -1.36924122 0.16146863 0.48365502 - 3 h 1.0000 -0.81290264 -3.18261144 -0.62663428 - 4 h 1.0000 1.35015231 -0.21167525 0.53887627 - 5 li 3.0000 2.10810837 0.98067345 -0.67896703 - 6 li 3.0000 -0.17188625 -1.26853713 0.10345816 - 7 li 3.0000 -1.72956914 1.50713235 -0.75718446 - 8 h 1.0000 -0.04521633 -3.28860015 -0.61140240 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959190232 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1268661025 0.0659555902 0.0346928042 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332419706 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204332 1.825799 2.665738 0.000002 -0.000005 -0.000011 - 2 h -2.587491 0.305131 0.913975 0.000003 -0.000004 0.000008 - 3 h -1.536163 -6.014264 -1.184167 -0.000011 0.000003 -0.000004 - 4 h 2.551418 -0.400008 1.018328 0.000006 0.000000 0.000001 - 5 li 3.983747 1.853204 -1.283062 -0.000007 -0.000002 0.000013 - 6 li -0.324818 -2.397188 0.195508 0.000001 0.000002 -0.000003 - 7 li -3.268412 2.848067 -1.430871 -0.000003 0.000005 -0.000000 - 8 h -0.085446 -6.214553 -1.155383 0.000010 -0.000000 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 62 -31.93433242 -2.0D-09 0.00001 0.00000 0.00005 0.00010 441.5 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92080 -0.00000 - 2 Stretch 1 4 1.92092 -0.00000 - 3 Stretch 1 5 2.89251 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89297 0.00000 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86556 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86530 -0.00001 - 10 Stretch 4 6 1.90346 -0.00000 - 11 Stretch 6 8 2.14656 -0.00000 - 12 Bend 1 2 6 85.83149 -0.00000 - 13 Bend 1 2 7 99.63457 0.00000 - 14 Bend 1 4 5 99.61833 -0.00000 - 15 Bend 1 4 6 85.82804 -0.00000 - 16 Bend 1 5 4 40.90187 0.00000 - 17 Bend 1 6 8 165.56299 0.00000 - 18 Bend 1 6 2 47.36385 -0.00000 - 19 Bend 1 6 4 47.36739 -0.00000 - 20 Bend 1 7 2 40.88862 -0.00000 - 21 Bend 2 1 4 91.22663 0.00000 - 22 Bend 2 1 5 100.67657 0.00000 - 23 Bend 2 1 6 46.80465 0.00000 - 24 Bend 2 1 7 39.47682 0.00000 - 25 Bend 2 6 8 144.15816 -0.00000 - 26 Bend 2 6 4 92.30244 -0.00000 - 27 Bend 3 8 6 79.59638 -0.00000 - 28 Bend 4 1 5 39.47979 -0.00000 - 29 Bend 4 1 6 46.80457 0.00000 - 30 Bend 4 1 7 100.67901 0.00000 - 31 Bend 4 6 8 123.47045 0.00000 - 32 Bend 5 1 6 73.50143 0.00000 - 33 Bend 5 1 7 84.08444 0.00000 - 34 Bend 5 4 6 122.03863 0.00000 - 35 Bend 6 1 7 73.50120 0.00000 - 36 Bend 6 2 7 122.04254 0.00000 - 37 Torsion 1 2 6 8 166.77425 0.00000 - 38 Torsion 1 2 6 4 -16.58180 0.00000 - 39 Torsion 1 4 6 8 -165.77428 -0.00000 - 40 Torsion 1 4 6 2 16.58084 -0.00000 - 41 Torsion 1 5 4 6 91.08915 -0.00000 - 42 Torsion 1 6 8 3 135.16664 -0.00000 - 43 Torsion 1 6 2 7 98.76310 0.00000 - 44 Torsion 1 6 4 5 -98.74171 0.00000 - 45 Torsion 1 7 2 6 -91.10420 -0.00000 - 46 Torsion 2 1 4 5 105.39423 0.00000 - 47 Torsion 2 1 4 6 -16.41702 0.00000 - 48 Torsion 2 1 5 4 -78.77832 -0.00000 - 49 Torsion 2 1 6 8 -147.49730 0.00000 - 50 Torsion 2 1 6 4 157.19545 0.00000 - 51 Torsion 2 6 8 3 -2.37148 0.00000 - 52 Torsion 2 6 1 4 -157.19545 -0.00000 - 53 Torsion 2 6 1 5 -122.89710 -0.00000 - 54 Torsion 2 6 1 7 -34.29390 -0.00000 - 55 Torsion 2 6 4 5 -82.16087 0.00000 - 56 Torsion 2 7 1 4 78.77392 0.00000 - 57 Torsion 2 7 1 5 114.75646 -0.00000 - 58 Torsion 2 7 1 6 40.24721 -0.00000 - 59 Torsion 3 8 6 4 -178.35050 -0.00000 - 60 Torsion 4 1 2 6 16.41700 -0.00000 - 61 Torsion 4 1 2 7 -105.39907 -0.00000 - 62 Torsion 4 1 6 8 55.30725 -0.00000 - 63 Torsion 4 5 1 6 -40.24962 -0.00000 - 64 Torsion 4 5 1 7 -114.75862 -0.00000 - 65 Torsion 4 6 1 5 34.29835 -0.00000 - 66 Torsion 4 6 1 7 122.90155 0.00000 - 67 Torsion 4 6 2 7 82.18130 0.00000 - 68 Torsion 5 1 2 6 55.01068 -0.00000 - 69 Torsion 5 1 2 7 -66.80539 -0.00000 - 70 Torsion 5 1 4 6 -121.81125 -0.00000 - 71 Torsion 5 1 6 8 89.60561 -0.00000 - 72 Torsion 5 4 1 6 121.81125 0.00000 - 73 Torsion 5 4 1 7 66.80413 -0.00000 - 74 Torsion 5 4 6 8 95.48402 0.00000 - 75 Torsion 6 1 2 7 -121.81607 -0.00000 - 76 Torsion 6 2 1 7 121.81607 0.00000 - 77 Torsion 6 4 1 7 -55.00712 -0.00000 - 78 Torsion 7 1 6 8 178.20881 0.00000 - 79 Torsion 7 2 6 8 -94.46265 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 441.6 - Time prior to 1st pass: 441.6 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324215 -5.19D+01 2.34D-06 1.33D-10 442.6 - 5.22D-07 1.41D-10 - d= 0,ls=0.0,diis 2 -31.9343324215 4.28D-11 1.24D-06 1.46D-10 443.5 - 2.21D-07 7.80D-11 - - - Total DFT energy = -31.934332421499 - One electron energy = -78.896549280235 - Coulomb energy = 35.358945668924 - Exchange-Corr. energy = -8.392666508776 - Nuclear repulsion energy = 19.995937698588 - - Numeric. integr. density = 15.000000889030 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.9D-09 hess= 1.2D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 63 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812627 0.96615708 1.41068932 - 2 h 1.0000 -1.36925997 0.16149740 0.48367049 - 3 h 1.0000 -0.81286722 -3.18262562 -0.62664157 - 4 h 1.0000 1.35012368 -0.21168353 0.53887898 - 5 li 3.0000 2.10807553 0.98063812 -0.67901445 - 6 li 3.0000 -0.17192668 -1.26852654 0.10346527 - 7 li 3.0000 -1.72952077 1.50714856 -0.75719445 - 8 h 1.0000 -0.04517788 -3.28858355 -0.61140429 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959376986 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1267659914 0.0658689601 0.0346588356 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332421499 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204329 1.825772 2.665816 0.000002 -0.000005 -0.000011 - 2 h -2.587526 0.305186 0.914005 0.000002 -0.000003 0.000008 - 3 h -1.536096 -6.014290 -1.184181 -0.000010 0.000003 -0.000004 - 4 h 2.551364 -0.400024 1.018334 0.000005 0.000000 0.000001 - 5 li 3.983685 1.853137 -1.283151 -0.000007 -0.000001 0.000012 - 6 li -0.324894 -2.397168 0.195521 0.000001 0.000002 -0.000003 - 7 li -3.268320 2.848098 -1.430890 -0.000003 0.000005 -0.000000 - 8 h -0.085374 -6.214522 -1.155387 0.000009 -0.000000 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 63 -31.93433242 -1.8D-09 0.00001 0.00000 0.00005 0.00009 446.0 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92081 -0.00000 - 2 Stretch 1 4 1.92092 -0.00000 - 3 Stretch 1 5 2.89255 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89298 0.00000 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86556 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86531 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14656 -0.00000 - 12 Bend 1 2 6 85.83123 -0.00000 - 13 Bend 1 2 7 99.63506 0.00000 - 14 Bend 1 4 5 99.61997 -0.00000 - 15 Bend 1 4 6 85.82820 -0.00000 - 16 Bend 1 5 4 40.90081 0.00000 - 17 Bend 1 6 8 165.56054 0.00000 - 18 Bend 1 6 2 47.36408 -0.00000 - 19 Bend 1 6 4 47.36728 -0.00000 - 20 Bend 1 7 2 40.88853 -0.00000 - 21 Bend 2 1 4 91.22629 0.00000 - 22 Bend 2 1 5 100.67463 0.00000 - 23 Bend 2 1 6 46.80469 0.00000 - 24 Bend 2 1 7 39.47642 0.00000 - 25 Bend 2 6 8 144.16111 -0.00000 - 26 Bend 2 6 4 92.30224 -0.00000 - 27 Bend 3 8 6 79.59658 -0.00000 - 28 Bend 4 1 5 39.47922 -0.00000 - 29 Bend 4 1 6 46.80452 0.00000 - 30 Bend 4 1 7 100.67681 0.00000 - 31 Bend 4 6 8 123.46768 0.00000 - 32 Bend 5 1 6 73.50036 0.00000 - 33 Bend 5 1 7 84.08149 0.00000 - 34 Bend 5 4 6 122.03717 0.00000 - 35 Bend 6 1 7 73.50013 0.00000 - 36 Bend 6 2 7 122.04067 0.00000 - 37 Torsion 1 2 6 8 166.77405 0.00000 - 38 Torsion 1 2 6 4 -16.58286 0.00000 - 39 Torsion 1 4 6 8 -165.77349 -0.00000 - 40 Torsion 1 4 6 2 16.58198 -0.00000 - 41 Torsion 1 5 4 6 91.09011 -0.00000 - 42 Torsion 1 6 8 3 135.17330 -0.00000 - 43 Torsion 1 6 2 7 98.76347 0.00000 - 44 Torsion 1 6 4 5 -98.74370 0.00000 - 45 Torsion 1 7 2 6 -91.10386 -0.00000 - 46 Torsion 2 1 4 5 105.39172 0.00000 - 47 Torsion 2 1 4 6 -16.41810 0.00000 - 48 Torsion 2 1 5 4 -78.78000 -0.00000 - 49 Torsion 2 1 6 8 -147.50541 0.00000 - 50 Torsion 2 1 6 4 157.19391 0.00000 - 51 Torsion 2 6 8 3 -2.37254 0.00000 - 52 Torsion 2 6 1 4 -157.19391 -0.00000 - 53 Torsion 2 6 1 5 -122.89521 -0.00000 - 54 Torsion 2 6 1 7 -34.29460 -0.00000 - 55 Torsion 2 6 4 5 -82.16172 0.00000 - 56 Torsion 2 7 1 4 78.77602 0.00000 - 57 Torsion 2 7 1 5 114.75751 -0.00000 - 58 Torsion 2 7 1 6 40.24852 -0.00000 - 59 Torsion 3 8 6 4 -178.35067 -0.00000 - 60 Torsion 4 1 2 6 16.41806 -0.00000 - 61 Torsion 4 1 2 7 -105.39608 -0.00000 - 62 Torsion 4 1 6 8 55.30068 -0.00000 - 63 Torsion 4 5 1 6 -40.25059 -0.00000 - 64 Torsion 4 5 1 7 -114.75934 -0.00000 - 65 Torsion 4 6 1 5 34.29870 -0.00000 - 66 Torsion 4 6 1 7 122.89931 0.00000 - 67 Torsion 4 6 2 7 82.18061 0.00000 - 68 Torsion 5 1 2 6 55.01145 -0.00000 - 69 Torsion 5 1 2 7 -66.80269 -0.00000 - 70 Torsion 5 1 4 6 -121.80982 -0.00000 - 71 Torsion 5 1 6 8 89.59938 -0.00000 - 72 Torsion 5 4 1 6 121.80982 0.00000 - 73 Torsion 5 4 1 7 66.80168 -0.00000 - 74 Torsion 5 4 6 8 95.48281 0.00000 - 75 Torsion 6 1 2 7 -121.81414 -0.00000 - 76 Torsion 6 2 1 7 121.81414 0.00000 - 77 Torsion 6 4 1 7 -55.00814 -0.00000 - 78 Torsion 7 1 6 8 178.19999 0.00000 - 79 Torsion 7 2 6 8 -94.46248 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 446.1 - Time prior to 1st pass: 446.2 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324231 -5.19D+01 2.20D-06 1.17D-10 447.1 - 4.92D-07 1.25D-10 - d= 0,ls=0.0,diis 2 -31.9343324230 3.79D-11 1.16D-06 1.29D-10 448.0 - 2.08D-07 6.89D-11 - - - Total DFT energy = -31.934332423040 - One electron energy = -78.896582240265 - Coulomb energy = 35.358961541762 - Exchange-Corr. energy = -8.392666400975 - Nuclear repulsion energy = 19.995954676437 - - Numeric. integr. density = 15.000000889823 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.7D-09 hess= 1.5D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 64 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812477 0.96614349 1.41072832 - 2 h 1.0000 -1.36927735 0.16152455 0.48368484 - 3 h 1.0000 -0.81283385 -3.18263898 -0.62664885 - 4 h 1.0000 1.35009683 -0.21169131 0.53888127 - 5 li 3.0000 2.10804445 0.98060509 -0.67905897 - 6 li 3.0000 -0.17196483 -1.26851676 0.10347187 - 7 li 3.0000 -1.72947534 1.50716419 -0.75720374 - 8 h 1.0000 -0.04514172 -3.28856835 -0.61140545 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959546764 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1266703749 0.0657888336 0.0346278328 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332423040 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204326 1.825746 2.665890 0.000002 -0.000005 -0.000010 - 2 h -2.587559 0.305237 0.914032 0.000002 -0.000003 0.000007 - 3 h -1.536033 -6.014316 -1.184195 -0.000009 0.000003 -0.000004 - 4 h 2.551313 -0.400039 1.018338 0.000005 -0.000000 0.000001 - 5 li 3.983626 1.853075 -1.283235 -0.000006 -0.000001 0.000012 - 6 li -0.324966 -2.397149 0.195533 0.000001 0.000003 -0.000003 - 7 li -3.268234 2.848127 -1.430908 -0.000003 0.000004 0.000000 - 8 h -0.085305 -6.214493 -1.155389 0.000009 -0.000000 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 64 -31.93433242 -1.5D-09 0.00001 0.00000 0.00005 0.00009 450.6 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92082 -0.00000 - 2 Stretch 1 4 1.92091 -0.00000 - 3 Stretch 1 5 2.89259 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89299 0.00000 - 6 Stretch 2 6 1.90345 -0.00000 - 7 Stretch 2 7 1.86555 0.00000 - 8 Stretch 3 8 0.77512 0.00001 - 9 Stretch 4 5 1.86532 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83100 -0.00000 - 13 Bend 1 2 7 99.63552 0.00000 - 14 Bend 1 4 5 99.62150 -0.00000 - 15 Bend 1 4 6 85.82834 -0.00000 - 16 Bend 1 5 4 40.89982 0.00000 - 17 Bend 1 6 8 165.55822 0.00000 - 18 Bend 1 6 2 47.36429 -0.00000 - 19 Bend 1 6 4 47.36718 -0.00000 - 20 Bend 1 7 2 40.88844 -0.00000 - 21 Bend 2 1 4 91.22597 0.00000 - 22 Bend 2 1 5 100.67279 0.00000 - 23 Bend 2 1 6 46.80472 0.00000 - 24 Bend 2 1 7 39.47604 0.00000 - 25 Bend 2 6 8 144.16390 -0.00000 - 26 Bend 2 6 4 92.30203 -0.00000 - 27 Bend 3 8 6 79.59677 -0.00000 - 28 Bend 4 1 5 39.47868 -0.00000 - 29 Bend 4 1 6 46.80447 0.00000 - 30 Bend 4 1 7 100.67473 0.00000 - 31 Bend 4 6 8 123.46507 0.00000 - 32 Bend 5 1 6 73.49936 0.00000 - 33 Bend 5 1 7 84.07870 0.00000 - 34 Bend 5 4 6 122.03581 0.00000 - 35 Bend 6 1 7 73.49913 0.00000 - 36 Bend 6 2 7 122.03894 0.00000 - 37 Torsion 1 2 6 8 166.77382 0.00000 - 38 Torsion 1 2 6 4 -16.58388 0.00000 - 39 Torsion 1 4 6 8 -165.77271 -0.00000 - 40 Torsion 1 4 6 2 16.58308 -0.00000 - 41 Torsion 1 5 4 6 91.09100 -0.00000 - 42 Torsion 1 6 8 3 135.17960 -0.00000 - 43 Torsion 1 6 2 7 98.76384 0.00000 - 44 Torsion 1 6 4 5 -98.74557 0.00000 - 45 Torsion 1 7 2 6 -91.10356 0.00000 - 46 Torsion 2 1 4 5 105.38935 0.00000 - 47 Torsion 2 1 4 6 -16.41914 0.00000 - 48 Torsion 2 1 5 4 -78.78159 -0.00000 - 49 Torsion 2 1 6 8 -147.51302 0.00000 - 50 Torsion 2 1 6 4 157.19244 0.00000 - 51 Torsion 2 6 8 3 -2.37345 0.00000 - 52 Torsion 2 6 1 4 -157.19244 -0.00000 - 53 Torsion 2 6 1 5 -122.89342 -0.00000 - 54 Torsion 2 6 1 7 -34.29524 -0.00000 - 55 Torsion 2 6 4 5 -82.16249 0.00000 - 56 Torsion 2 7 1 4 78.77797 0.00000 - 57 Torsion 2 7 1 5 114.75847 -0.00000 - 58 Torsion 2 7 1 6 40.24973 -0.00000 - 59 Torsion 3 8 6 4 -178.35075 -0.00000 - 60 Torsion 4 1 2 6 16.41908 -0.00000 - 61 Torsion 4 1 2 7 -105.39327 -0.00000 - 62 Torsion 4 1 6 8 55.29455 -0.00000 - 63 Torsion 4 5 1 6 -40.25151 -0.00000 - 64 Torsion 4 5 1 7 -114.76001 -0.00000 - 65 Torsion 4 6 1 5 34.29902 -0.00000 - 66 Torsion 4 6 1 7 122.89719 0.00000 - 67 Torsion 4 6 2 7 82.17996 0.00000 - 68 Torsion 5 1 2 6 55.01218 -0.00000 - 69 Torsion 5 1 2 7 -66.80017 -0.00000 - 70 Torsion 5 1 4 6 -121.80849 -0.00000 - 71 Torsion 5 1 6 8 89.59356 -0.00000 - 72 Torsion 5 4 1 6 121.80849 0.00000 - 73 Torsion 5 4 1 7 66.79937 -0.00000 - 74 Torsion 5 4 6 8 95.48171 0.00000 - 75 Torsion 6 1 2 7 -121.81235 -0.00000 - 76 Torsion 6 2 1 7 121.81235 0.00000 - 77 Torsion 6 4 1 7 -55.00912 -0.00000 - 78 Torsion 7 1 6 8 178.19174 0.00000 - 79 Torsion 7 2 6 8 -94.46234 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 450.7 - Time prior to 1st pass: 450.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324245 -5.19D+01 2.07D-06 1.04D-10 451.6 - 4.63D-07 1.10D-10 - d= 0,ls=0.0,diis 2 -31.9343324244 3.37D-11 1.10D-06 1.14D-10 452.5 - 1.96D-07 6.09D-11 - - - Total DFT energy = -31.934332424431 - One electron energy = -78.896612159788 - Coulomb energy = 35.358975947909 - Exchange-Corr. energy = -8.392666283465 - Nuclear repulsion energy = 19.995970070914 - - Numeric. integr. density = 15.000000890547 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.5D-09 hess= 1.1D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 65 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812334 0.96613070 1.41076515 - 2 h 1.0000 -1.36929342 0.16155013 0.48369816 - 3 h 1.0000 -0.81280245 -3.18265160 -0.62665600 - 4 h 1.0000 1.35007163 -0.21169862 0.53888320 - 5 li 3.0000 2.10801506 0.98057426 -0.67910073 - 6 li 3.0000 -0.17200078 -1.26850774 0.10347802 - 7 li 3.0000 -1.72943266 1.50717921 -0.75721243 - 8 h 1.0000 -0.04510775 -3.28855442 -0.61140607 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959700709 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1265793117 0.0657147745 0.0345995635 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332424431 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204323 1.825722 2.665960 0.000002 -0.000005 -0.000010 - 2 h -2.587589 0.305285 0.914057 0.000002 -0.000003 0.000007 - 3 h -1.535974 -6.014339 -1.184208 -0.000009 0.000003 -0.000004 - 4 h 2.551265 -0.400052 1.018342 0.000004 -0.000000 0.000001 - 5 li 3.983571 1.853017 -1.283314 -0.000006 -0.000001 0.000011 - 6 li -0.325034 -2.397132 0.195545 0.000001 0.000003 -0.000003 - 7 li -3.268154 2.848156 -1.430924 -0.000002 0.000004 0.000000 - 8 h -0.085241 -6.214467 -1.155390 0.000008 -0.000000 -0.000003 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 65 -31.93433242 -1.4D-09 0.00001 0.00000 0.00004 0.00008 455.2 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92082 -0.00000 - 2 Stretch 1 4 1.92091 -0.00000 - 3 Stretch 1 5 2.89263 -0.00001 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89300 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86555 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86534 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83079 -0.00000 - 13 Bend 1 2 7 99.63597 0.00000 - 14 Bend 1 4 5 99.62294 -0.00000 - 15 Bend 1 4 6 85.82848 -0.00000 - 16 Bend 1 5 4 40.89889 0.00000 - 17 Bend 1 6 8 165.55602 0.00000 - 18 Bend 1 6 2 47.36447 -0.00000 - 19 Bend 1 6 4 47.36709 -0.00000 - 20 Bend 1 7 2 40.88835 -0.00000 - 21 Bend 2 1 4 91.22566 0.00000 - 22 Bend 2 1 5 100.67105 0.00000 - 23 Bend 2 1 6 46.80473 0.00000 - 24 Bend 2 1 7 39.47568 0.00000 - 25 Bend 2 6 8 144.16654 -0.00000 - 26 Bend 2 6 4 92.30182 -0.00000 - 27 Bend 3 8 6 79.59693 -0.00000 - 28 Bend 4 1 5 39.47817 -0.00000 - 29 Bend 4 1 6 46.80443 0.00000 - 30 Bend 4 1 7 100.67277 0.00000 - 31 Bend 4 6 8 123.46261 0.00000 - 32 Bend 5 1 6 73.49842 0.00000 - 33 Bend 5 1 7 84.07608 0.00000 - 34 Bend 5 4 6 122.03453 0.00000 - 35 Bend 6 1 7 73.49819 0.00000 - 36 Bend 6 2 7 122.03733 0.00000 - 37 Torsion 1 2 6 8 166.77359 0.00000 - 38 Torsion 1 2 6 4 -16.58485 0.00000 - 39 Torsion 1 4 6 8 -165.77196 -0.00000 - 40 Torsion 1 4 6 2 16.58413 -0.00000 - 41 Torsion 1 5 4 6 91.09184 -0.00000 - 42 Torsion 1 6 8 3 135.18555 -0.00000 - 43 Torsion 1 6 2 7 98.76420 0.00000 - 44 Torsion 1 6 4 5 -98.74733 0.00000 - 45 Torsion 1 7 2 6 -91.10330 0.00000 - 46 Torsion 2 1 4 5 105.38711 0.00000 - 47 Torsion 2 1 4 6 -16.42014 0.00000 - 48 Torsion 2 1 5 4 -78.78307 -0.00000 - 49 Torsion 2 1 6 8 -147.52014 0.00000 - 50 Torsion 2 1 6 4 157.19103 0.00000 - 51 Torsion 2 6 8 3 -2.37423 0.00000 - 52 Torsion 2 6 1 4 -157.19103 -0.00000 - 53 Torsion 2 6 1 5 -122.89172 -0.00000 - 54 Torsion 2 6 1 7 -34.29584 -0.00000 - 55 Torsion 2 6 4 5 -82.16320 0.00000 - 56 Torsion 2 7 1 4 78.77980 0.00000 - 57 Torsion 2 7 1 5 114.75937 -0.00000 - 58 Torsion 2 7 1 6 40.25085 0.00000 - 59 Torsion 3 8 6 4 -178.35076 -0.00000 - 60 Torsion 4 1 2 6 16.42005 -0.00000 - 61 Torsion 4 1 2 7 -105.39064 -0.00000 - 62 Torsion 4 1 6 8 55.28884 -0.00000 - 63 Torsion 4 5 1 6 -40.25236 -0.00000 - 64 Torsion 4 5 1 7 -114.76064 -0.00000 - 65 Torsion 4 6 1 5 34.29931 -0.00000 - 66 Torsion 4 6 1 7 122.89519 0.00000 - 67 Torsion 4 6 2 7 82.17936 0.00000 - 68 Torsion 5 1 2 6 55.01289 -0.00000 - 69 Torsion 5 1 2 7 -66.79780 -0.00000 - 70 Torsion 5 1 4 6 -121.80725 -0.00000 - 71 Torsion 5 1 6 8 89.58815 -0.00000 - 72 Torsion 5 4 1 6 121.80725 0.00000 - 73 Torsion 5 4 1 7 66.79719 -0.00000 - 74 Torsion 5 4 6 8 95.48071 0.00000 - 75 Torsion 6 1 2 7 -121.81069 -0.00000 - 76 Torsion 6 2 1 7 121.81069 0.00000 - 77 Torsion 6 4 1 7 -55.01005 -0.00000 - 78 Torsion 7 1 6 8 178.18403 0.00000 - 79 Torsion 7 2 6 8 -94.46221 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 455.3 - Time prior to 1st pass: 455.3 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324256 -5.19D+01 1.94D-06 9.17D-11 456.3 - 4.36D-07 9.76D-11 - d= 0,ls=0.0,diis 2 -31.9343324256 3.00D-11 1.03D-06 1.00D-10 457.2 - 1.84D-07 5.38D-11 - - - Total DFT energy = -31.934332425614 - One electron energy = -78.896639308883 - Coulomb energy = 35.358989021806 - Exchange-Corr. energy = -8.392666159069 - Nuclear repulsion energy = 19.995984020532 - - Numeric. integr. density = 15.000000891248 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.3D-09 hess= 1.4D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 66 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812197 0.96611865 1.41079993 - 2 h 1.0000 -1.36930828 0.16157424 0.48371053 - 3 h 1.0000 -0.81277293 -3.18266350 -0.62666301 - 4 h 1.0000 1.35004799 -0.21170546 0.53888482 - 5 li 3.0000 2.10798725 0.98054547 -0.67913993 - 6 li 3.0000 -0.17203463 -1.26849942 0.10348374 - 7 li 3.0000 -1.72939255 1.50719359 -0.75722055 - 8 h 1.0000 -0.04507585 -3.28854165 -0.61140623 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959840205 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1264926755 0.0656462441 0.0345737897 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332425614 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204321 1.825700 2.666025 0.000002 -0.000005 -0.000009 - 2 h -2.587617 0.305331 0.914080 0.000002 -0.000003 0.000007 - 3 h -1.535918 -6.014362 -1.184221 -0.000008 0.000003 -0.000004 - 4 h 2.551221 -0.400065 1.018345 0.000004 -0.000000 0.000002 - 5 li 3.983518 1.852962 -1.283388 -0.000005 -0.000001 0.000010 - 6 li -0.325098 -2.397116 0.195556 0.000001 0.000003 -0.000003 - 7 li -3.268078 2.848183 -1.430939 -0.000002 0.000004 0.000000 - 8 h -0.085181 -6.214443 -1.155390 0.000008 -0.000000 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 66 -31.93433243 -1.2D-09 0.00001 0.00000 0.00004 0.00008 459.8 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92083 -0.00000 - 2 Stretch 1 4 1.92091 -0.00000 - 3 Stretch 1 5 2.89267 -0.00000 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89301 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86555 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86535 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83061 -0.00000 - 13 Bend 1 2 7 99.63640 0.00000 - 14 Bend 1 4 5 99.62429 -0.00000 - 15 Bend 1 4 6 85.82861 -0.00000 - 16 Bend 1 5 4 40.89802 0.00000 - 17 Bend 1 6 8 165.55394 0.00000 - 18 Bend 1 6 2 47.36464 -0.00000 - 19 Bend 1 6 4 47.36700 -0.00000 - 20 Bend 1 7 2 40.88825 -0.00000 - 21 Bend 2 1 4 91.22535 0.00000 - 22 Bend 2 1 5 100.66940 0.00000 - 23 Bend 2 1 6 46.80475 0.00000 - 24 Bend 2 1 7 39.47535 0.00000 - 25 Bend 2 6 8 144.16904 -0.00000 - 26 Bend 2 6 4 92.30162 -0.00000 - 27 Bend 3 8 6 79.59709 -0.00000 - 28 Bend 4 1 5 39.47768 -0.00000 - 29 Bend 4 1 6 46.80439 0.00000 - 30 Bend 4 1 7 100.67093 0.00000 - 31 Bend 4 6 8 123.46030 0.00000 - 32 Bend 5 1 6 73.49754 0.00000 - 33 Bend 5 1 7 84.07360 0.00000 - 34 Bend 5 4 6 122.03334 0.00000 - 35 Bend 6 1 7 73.49732 0.00000 - 36 Bend 6 2 7 122.03583 0.00000 - 37 Torsion 1 2 6 8 166.77334 0.00000 - 38 Torsion 1 2 6 4 -16.58578 0.00000 - 39 Torsion 1 4 6 8 -165.77124 -0.00000 - 40 Torsion 1 4 6 2 16.58513 -0.00000 - 41 Torsion 1 5 4 6 91.09262 -0.00000 - 42 Torsion 1 6 8 3 135.19115 -0.00000 - 43 Torsion 1 6 2 7 98.76456 0.00000 - 44 Torsion 1 6 4 5 -98.74898 0.00000 - 45 Torsion 1 7 2 6 -91.10308 0.00000 - 46 Torsion 2 1 4 5 105.38500 0.00000 - 47 Torsion 2 1 4 6 -16.42108 0.00000 - 48 Torsion 2 1 5 4 -78.78446 -0.00000 - 49 Torsion 2 1 6 8 -147.52680 0.00000 - 50 Torsion 2 1 6 4 157.18967 0.00000 - 51 Torsion 2 6 8 3 -2.37490 0.00000 - 52 Torsion 2 6 1 4 -157.18967 -0.00000 - 53 Torsion 2 6 1 5 -122.89010 -0.00000 - 54 Torsion 2 6 1 7 -34.29639 -0.00000 - 55 Torsion 2 6 4 5 -82.16385 0.00000 - 56 Torsion 2 7 1 4 78.78150 0.00000 - 57 Torsion 2 7 1 5 114.76020 -0.00000 - 58 Torsion 2 7 1 6 40.25188 0.00000 - 59 Torsion 3 8 6 4 -178.35072 -0.00000 - 60 Torsion 4 1 2 6 16.42098 -0.00000 - 61 Torsion 4 1 2 7 -105.38818 -0.00000 - 62 Torsion 4 1 6 8 55.28352 -0.00000 - 63 Torsion 4 5 1 6 -40.25316 -0.00000 - 64 Torsion 4 5 1 7 -114.76123 -0.00000 - 65 Torsion 4 6 1 5 34.29958 -0.00000 - 66 Torsion 4 6 1 7 122.89329 0.00000 - 67 Torsion 4 6 2 7 82.17878 0.00000 - 68 Torsion 5 1 2 6 55.01357 -0.00000 - 69 Torsion 5 1 2 7 -66.79559 -0.00000 - 70 Torsion 5 1 4 6 -121.80608 -0.00000 - 71 Torsion 5 1 6 8 89.58310 -0.00000 - 72 Torsion 5 4 1 6 121.80608 0.00000 - 73 Torsion 5 4 1 7 66.79515 -0.00000 - 74 Torsion 5 4 6 8 95.47979 0.00000 - 75 Torsion 6 1 2 7 -121.80916 -0.00000 - 76 Torsion 6 2 1 7 121.80916 0.00000 - 77 Torsion 6 4 1 7 -55.01094 -0.00000 - 78 Torsion 7 1 6 8 178.17681 0.00000 - 79 Torsion 7 2 6 8 -94.46210 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 459.9 - Time prior to 1st pass: 459.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324267 -5.19D+01 1.83D-06 8.11D-11 460.9 - 4.10D-07 8.65D-11 - d= 0,ls=0.0,diis 2 -31.9343324267 2.64D-11 9.69D-07 8.86D-11 461.8 - 1.73D-07 4.75D-11 - - - Total DFT energy = -31.934332426708 - One electron energy = -78.896663859379 - Coulomb energy = 35.359000842924 - Exchange-Corr. energy = -8.392666028022 - Nuclear repulsion energy = 19.995996617769 - - Numeric. integr. density = 15.000000891883 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.2D-09 hess= 8.3D-11 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 67 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10812068 0.96610732 1.41083278 - 2 h 1.0000 -1.36932203 0.16159696 0.48372203 - 3 h 1.0000 -0.81274513 -3.18267468 -0.62667005 - 4 h 1.0000 1.35002581 -0.21171188 0.53888613 - 5 li 3.0000 2.10796096 0.98051859 -0.67917674 - 6 li 3.0000 -0.17206655 -1.26849176 0.10348908 - 7 li 3.0000 -1.72935487 1.50720738 -0.75722813 - 8 h 1.0000 -0.04504589 -3.28853002 -0.61140580 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9959966178 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1264102026 0.0655829116 0.0345503513 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332426708 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204318 1.825678 2.666087 0.000001 -0.000005 -0.000009 - 2 h -2.587643 0.305374 0.914102 0.000001 -0.000003 0.000006 - 3 h -1.535866 -6.014383 -1.184235 -0.000008 0.000003 -0.000004 - 4 h 2.551179 -0.400077 1.018347 0.000004 -0.000000 0.000002 - 5 li 3.983469 1.852911 -1.283458 -0.000005 -0.000001 0.000010 - 6 li -0.325159 -2.397102 0.195566 0.000001 0.000003 -0.000002 - 7 li -3.268007 2.848209 -1.430954 -0.000002 0.000004 0.000001 - 8 h -0.085124 -6.214421 -1.155389 0.000007 0.000000 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 67 -31.93433243 -1.1D-09 0.00001 0.00000 0.00004 0.00007 464.4 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92084 -0.00000 - 2 Stretch 1 4 1.92091 -0.00000 - 3 Stretch 1 5 2.89270 -0.00000 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89303 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86554 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86536 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83046 -0.00000 - 13 Bend 1 2 7 99.63681 0.00000 - 14 Bend 1 4 5 99.62556 -0.00000 - 15 Bend 1 4 6 85.82873 -0.00000 - 16 Bend 1 5 4 40.89722 0.00000 - 17 Bend 1 6 8 165.55197 0.00000 - 18 Bend 1 6 2 47.36479 -0.00000 - 19 Bend 1 6 4 47.36692 -0.00000 - 20 Bend 1 7 2 40.88816 -0.00000 - 21 Bend 2 1 4 91.22505 0.00000 - 22 Bend 2 1 5 100.66784 0.00000 - 23 Bend 2 1 6 46.80475 0.00000 - 24 Bend 2 1 7 39.47503 0.00000 - 25 Bend 2 6 8 144.17140 -0.00000 - 26 Bend 2 6 4 92.30141 -0.00000 - 27 Bend 3 8 6 79.59723 -0.00000 - 28 Bend 4 1 5 39.47722 -0.00000 - 29 Bend 4 1 6 46.80435 0.00000 - 30 Bend 4 1 7 100.66919 0.00000 - 31 Bend 4 6 8 123.45813 0.00000 - 32 Bend 5 1 6 73.49671 0.00000 - 33 Bend 5 1 7 84.07127 0.00000 - 34 Bend 5 4 6 122.03223 0.00000 - 35 Bend 6 1 7 73.49649 0.00000 - 36 Bend 6 2 7 122.03445 0.00000 - 37 Torsion 1 2 6 8 166.77307 0.00000 - 38 Torsion 1 2 6 4 -16.58667 0.00000 - 39 Torsion 1 4 6 8 -165.77053 -0.00000 - 40 Torsion 1 4 6 2 16.58608 -0.00000 - 41 Torsion 1 5 4 6 91.09336 -0.00000 - 42 Torsion 1 6 8 3 135.19646 -0.00000 - 43 Torsion 1 6 2 7 98.76491 0.00000 - 44 Torsion 1 6 4 5 -98.75052 0.00000 - 45 Torsion 1 7 2 6 -91.10290 0.00000 - 46 Torsion 2 1 4 5 105.38301 0.00000 - 47 Torsion 2 1 4 6 -16.42199 0.00000 - 48 Torsion 2 1 5 4 -78.78577 -0.00000 - 49 Torsion 2 1 6 8 -147.53304 0.00000 - 50 Torsion 2 1 6 4 157.18838 0.00000 - 51 Torsion 2 6 8 3 -2.37544 0.00000 - 52 Torsion 2 6 1 4 -157.18838 -0.00000 - 53 Torsion 2 6 1 5 -122.88856 -0.00000 - 54 Torsion 2 6 1 7 -34.29689 -0.00000 - 55 Torsion 2 6 4 5 -82.16444 0.00000 - 56 Torsion 2 7 1 4 78.78310 0.00000 - 57 Torsion 2 7 1 5 114.76096 0.00000 - 58 Torsion 2 7 1 6 40.25284 0.00000 - 59 Torsion 3 8 6 4 -178.35061 -0.00000 - 60 Torsion 4 1 2 6 16.42188 -0.00000 - 61 Torsion 4 1 2 7 -105.38586 -0.00000 - 62 Torsion 4 1 6 8 55.27858 -0.00000 - 63 Torsion 4 5 1 6 -40.25390 -0.00000 - 64 Torsion 4 5 1 7 -114.76179 -0.00000 - 65 Torsion 4 6 1 5 34.29982 -0.00000 - 66 Torsion 4 6 1 7 122.89149 0.00000 - 67 Torsion 4 6 2 7 82.17825 0.00000 - 68 Torsion 5 1 2 6 55.01422 -0.00000 - 69 Torsion 5 1 2 7 -66.79352 -0.00000 - 70 Torsion 5 1 4 6 -121.80500 -0.00000 - 71 Torsion 5 1 6 8 89.57840 -0.00000 - 72 Torsion 5 4 1 6 121.80500 0.00000 - 73 Torsion 5 4 1 7 66.79322 -0.00000 - 74 Torsion 5 4 6 8 95.47895 0.00000 - 75 Torsion 6 1 2 7 -121.80773 -0.00000 - 76 Torsion 6 2 1 7 121.80773 0.00000 - 77 Torsion 6 4 1 7 -55.01178 -0.00000 - 78 Torsion 7 1 6 8 178.17007 0.00000 - 79 Torsion 7 2 6 8 -94.46201 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 464.5 - Time prior to 1st pass: 464.5 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324277 -5.19D+01 1.72D-06 7.18D-11 465.5 - 3.86D-07 7.66D-11 - d= 0,ls=0.0,diis 2 -31.9343324277 2.35D-11 9.12D-07 7.83D-11 466.4 - 1.63D-07 4.20D-11 - - - Total DFT energy = -31.934332427653 - One electron energy = -78.896686065102 - Coulomb energy = 35.359011534996 - Exchange-Corr. energy = -8.392665891334 - Nuclear repulsion energy = 19.996007993787 - - Numeric. integr. density = 15.000000892467 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-1.0D-09 hess= 9.9D-11 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 68 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811943 0.96609665 1.41086380 - 2 h 1.0000 -1.36933474 0.16161835 0.48373268 - 3 h 1.0000 -0.81271903 -3.18268528 -0.62667669 - 4 h 1.0000 1.35000500 -0.21171789 0.53888720 - 5 li 3.0000 2.10793611 0.98049353 -0.67921126 - 6 li 3.0000 -0.17209658 -1.26848470 0.10349403 - 7 li 3.0000 -1.72931944 1.50722057 -0.75723523 - 8 h 1.0000 -0.04501777 -3.28851930 -0.61140524 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9960079938 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1263319353 0.0655244036 0.0345290194 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332427653 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204316 1.825658 2.666146 0.000001 -0.000005 -0.000008 - 2 h -2.587667 0.305414 0.914122 0.000001 -0.000003 0.000006 - 3 h -1.535816 -6.014403 -1.184247 -0.000007 0.000003 -0.000004 - 4 h 2.551140 -0.400089 1.018349 0.000003 -0.000000 0.000002 - 5 li 3.983422 1.852864 -1.283523 -0.000005 -0.000001 0.000010 - 6 li -0.325215 -2.397089 0.195575 0.000001 0.000003 -0.000002 - 7 li -3.267940 2.848234 -1.430967 -0.000002 0.000003 0.000001 - 8 h -0.085071 -6.214400 -1.155388 0.000007 0.000000 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 68 -31.93433243 -9.4D-10 0.00001 0.00000 0.00004 0.00007 469.0 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92084 -0.00000 - 2 Stretch 1 4 1.92090 -0.00000 - 3 Stretch 1 5 2.89273 -0.00000 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89303 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86554 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86537 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83032 -0.00000 - 13 Bend 1 2 7 99.63719 0.00000 - 14 Bend 1 4 5 99.62675 -0.00000 - 15 Bend 1 4 6 85.82884 -0.00000 - 16 Bend 1 5 4 40.89646 0.00000 - 17 Bend 1 6 8 165.55011 0.00000 - 18 Bend 1 6 2 47.36493 -0.00000 - 19 Bend 1 6 4 47.36685 -0.00000 - 20 Bend 1 7 2 40.88808 -0.00000 - 21 Bend 2 1 4 91.22476 0.00000 - 22 Bend 2 1 5 100.66636 0.00000 - 23 Bend 2 1 6 46.80475 0.00000 - 24 Bend 2 1 7 39.47473 0.00000 - 25 Bend 2 6 8 144.17362 -0.00000 - 26 Bend 2 6 4 92.30121 -0.00000 - 27 Bend 3 8 6 79.59736 -0.00000 - 28 Bend 4 1 5 39.47679 -0.00000 - 29 Bend 4 1 6 46.80431 0.00000 - 30 Bend 4 1 7 100.66755 0.00000 - 31 Bend 4 6 8 123.45608 0.00000 - 32 Bend 5 1 6 73.49594 0.00000 - 33 Bend 5 1 7 84.06908 0.00000 - 34 Bend 5 4 6 122.03120 0.00000 - 35 Bend 6 1 7 73.49572 0.00000 - 36 Bend 6 2 7 122.03316 0.00000 - 37 Torsion 1 2 6 8 166.77281 0.00000 - 38 Torsion 1 2 6 4 -16.58752 0.00000 - 39 Torsion 1 4 6 8 -165.76985 -0.00000 - 40 Torsion 1 4 6 2 16.58699 -0.00000 - 41 Torsion 1 5 4 6 91.09406 -0.00000 - 42 Torsion 1 6 8 3 135.20143 -0.00000 - 43 Torsion 1 6 2 7 98.76526 0.00000 - 44 Torsion 1 6 4 5 -98.75197 0.00000 - 45 Torsion 1 7 2 6 -91.10275 0.00000 - 46 Torsion 2 1 4 5 105.38114 0.00000 - 47 Torsion 2 1 4 6 -16.42285 0.00000 - 48 Torsion 2 1 5 4 -78.78699 -0.00000 - 49 Torsion 2 1 6 8 -147.53888 0.00000 - 50 Torsion 2 1 6 4 157.18715 0.00000 - 51 Torsion 2 6 8 3 -2.37593 0.00000 - 52 Torsion 2 6 1 4 -157.18715 -0.00000 - 53 Torsion 2 6 1 5 -122.88710 -0.00000 - 54 Torsion 2 6 1 7 -34.29736 -0.00000 - 55 Torsion 2 6 4 5 -82.16498 0.00000 - 56 Torsion 2 7 1 4 78.78459 0.00000 - 57 Torsion 2 7 1 5 114.76167 0.00000 - 58 Torsion 2 7 1 6 40.25373 0.00000 - 59 Torsion 3 8 6 4 -178.35049 -0.00000 - 60 Torsion 4 1 2 6 16.42273 -0.00000 - 61 Torsion 4 1 2 7 -105.38369 -0.00000 - 62 Torsion 4 1 6 8 55.27397 -0.00000 - 63 Torsion 4 5 1 6 -40.25459 -0.00000 - 64 Torsion 4 5 1 7 -114.76231 -0.00000 - 65 Torsion 4 6 1 5 34.30005 -0.00000 - 66 Torsion 4 6 1 7 122.88979 0.00000 - 67 Torsion 4 6 2 7 82.17774 0.00000 - 68 Torsion 5 1 2 6 55.01484 -0.00000 - 69 Torsion 5 1 2 7 -66.79157 -0.00000 - 70 Torsion 5 1 4 6 -121.80399 -0.00000 - 71 Torsion 5 1 6 8 89.57402 -0.00000 - 72 Torsion 5 4 1 6 121.80399 0.00000 - 73 Torsion 5 4 1 7 66.79141 -0.00000 - 74 Torsion 5 4 6 8 95.47818 0.00000 - 75 Torsion 6 1 2 7 -121.80641 -0.00000 - 76 Torsion 6 2 1 7 121.80641 0.00000 - 77 Torsion 6 4 1 7 -55.01259 -0.00000 - 78 Torsion 7 1 6 8 178.16376 0.00000 - 79 Torsion 7 2 6 8 -94.46193 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 469.1 - Time prior to 1st pass: 469.1 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324285 -5.19D+01 1.62D-06 6.35D-11 470.1 - 3.64D-07 6.79D-11 - d= 0,ls=0.0,diis 2 -31.9343324285 2.08D-11 8.58D-07 6.92D-11 470.9 - 1.53D-07 3.72D-11 - - - Total DFT energy = -31.934332428468 - One electron energy = -78.896706102358 - Coulomb energy = 35.359021183758 - Exchange-Corr. energy = -8.392665750544 - Nuclear repulsion energy = 19.996018240676 - - Numeric. integr. density = 15.000000893019 - - Total iterative time = 1.8s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-9.3D-10 hess= 1.1D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 69 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811823 0.96608662 1.41089312 - 2 h 1.0000 -1.36934648 0.16163849 0.48374258 - 3 h 1.0000 -0.81269449 -3.18269527 -0.62668320 - 4 h 1.0000 1.34998548 -0.21172351 0.53888806 - 5 li 3.0000 2.10791261 0.98047014 -0.67924367 - 6 li 3.0000 -0.17212486 -1.26847820 0.10349866 - 7 li 3.0000 -1.72928614 1.50723315 -0.75724190 - 8 h 1.0000 -0.04499139 -3.28850951 -0.61140436 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9960182407 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1262576102 0.0654702085 0.0345096389 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332428468 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204314 1.825639 2.666201 0.000001 -0.000005 -0.000008 - 2 h -2.587690 0.305452 0.914141 0.000001 -0.000003 0.000006 - 3 h -1.535770 -6.014422 -1.184260 -0.000007 0.000002 -0.000004 - 4 h 2.551103 -0.400099 1.018351 0.000003 -0.000000 0.000002 - 5 li 3.983377 1.852820 -1.283584 -0.000004 -0.000001 0.000009 - 6 li -0.325269 -2.397076 0.195584 0.000001 0.000002 -0.000002 - 7 li -3.267877 2.848258 -1.430980 -0.000002 0.000003 0.000001 - 8 h -0.085021 -6.214382 -1.155387 0.000006 0.000000 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 69 -31.93433243 -8.2D-10 0.00001 0.00000 0.00003 0.00006 473.6 - ok ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92085 -0.00000 - 2 Stretch 1 4 1.92090 -0.00000 - 3 Stretch 1 5 2.89276 -0.00000 - 4 Stretch 1 6 2.60405 -0.00000 - 5 Stretch 1 7 2.89304 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86554 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86538 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83021 -0.00000 - 13 Bend 1 2 7 99.63756 0.00000 - 14 Bend 1 4 5 99.62786 -0.00000 - 15 Bend 1 4 6 85.82895 -0.00000 - 16 Bend 1 5 4 40.89576 0.00000 - 17 Bend 1 6 8 165.54835 0.00000 - 18 Bend 1 6 2 47.36505 -0.00000 - 19 Bend 1 6 4 47.36678 -0.00000 - 20 Bend 1 7 2 40.88799 -0.00000 - 21 Bend 2 1 4 91.22447 0.00000 - 22 Bend 2 1 5 100.66496 0.00000 - 23 Bend 2 1 6 46.80474 0.00000 - 24 Bend 2 1 7 39.47445 0.00000 - 25 Bend 2 6 8 144.17572 -0.00000 - 26 Bend 2 6 4 92.30101 -0.00000 - 27 Bend 3 8 6 79.59748 -0.00000 - 28 Bend 4 1 5 39.47638 -0.00000 - 29 Bend 4 1 6 46.80427 0.00000 - 30 Bend 4 1 7 100.66600 0.00000 - 31 Bend 4 6 8 123.45417 0.00000 - 32 Bend 5 1 6 73.49521 0.00000 - 33 Bend 5 1 7 84.06701 0.00000 - 34 Bend 5 4 6 122.03023 0.00000 - 35 Bend 6 1 7 73.49500 0.00000 - 36 Bend 6 2 7 122.03196 0.00000 - 37 Torsion 1 2 6 8 166.77255 0.00000 - 38 Torsion 1 2 6 4 -16.58834 0.00000 - 39 Torsion 1 4 6 8 -165.76920 -0.00000 - 40 Torsion 1 4 6 2 16.58786 -0.00000 - 41 Torsion 1 5 4 6 91.09471 -0.00000 - 42 Torsion 1 6 8 3 135.20612 -0.00000 - 43 Torsion 1 6 2 7 98.76560 0.00000 - 44 Torsion 1 6 4 5 -98.75333 0.00000 - 45 Torsion 1 7 2 6 -91.10263 0.00000 - 46 Torsion 2 1 4 5 105.37937 0.00000 - 47 Torsion 2 1 4 6 -16.42368 0.00000 - 48 Torsion 2 1 5 4 -78.78814 -0.00000 - 49 Torsion 2 1 6 8 -147.54435 0.00000 - 50 Torsion 2 1 6 4 157.18597 0.00000 - 51 Torsion 2 6 8 3 -2.37634 0.00000 - 52 Torsion 2 6 1 4 -157.18597 -0.00000 - 53 Torsion 2 6 1 5 -122.88571 -0.00000 - 54 Torsion 2 6 1 7 -34.29779 -0.00000 - 55 Torsion 2 6 4 5 -82.16547 0.00000 - 56 Torsion 2 7 1 4 78.78598 0.00000 - 57 Torsion 2 7 1 5 114.76232 0.00000 - 58 Torsion 2 7 1 6 40.25455 0.00000 - 59 Torsion 3 8 6 4 -178.35033 -0.00000 - 60 Torsion 4 1 2 6 16.42354 -0.00000 - 61 Torsion 4 1 2 7 -105.38164 -0.00000 - 62 Torsion 4 1 6 8 55.26968 -0.00000 - 63 Torsion 4 5 1 6 -40.25524 -0.00000 - 64 Torsion 4 5 1 7 -114.76280 -0.00000 - 65 Torsion 4 6 1 5 34.30026 -0.00000 - 66 Torsion 4 6 1 7 122.88818 0.00000 - 67 Torsion 4 6 2 7 82.17726 0.00000 - 68 Torsion 5 1 2 6 55.01544 -0.00000 - 69 Torsion 5 1 2 7 -66.78975 -0.00000 - 70 Torsion 5 1 4 6 -121.80305 -0.00000 - 71 Torsion 5 1 6 8 89.56994 -0.00000 - 72 Torsion 5 4 1 6 121.80305 0.00000 - 73 Torsion 5 4 1 7 66.78970 -0.00000 - 74 Torsion 5 4 6 8 95.47747 0.00000 - 75 Torsion 6 1 2 7 -121.80519 -0.00000 - 76 Torsion 6 2 1 7 121.80519 0.00000 - 77 Torsion 6 4 1 7 -55.01335 -0.00000 - 78 Torsion 7 1 6 8 178.15786 0.00000 - 79 Torsion 7 2 6 8 -94.46185 0.00000 - - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 473.7 - Time prior to 1st pass: 473.7 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26213388 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324292 -5.19D+01 1.52D-06 5.63D-11 474.6 - 3.43D-07 6.02D-11 - d= 0,ls=0.0,diis 2 -31.9343324292 1.85D-11 8.08D-07 6.12D-11 475.5 - 1.44D-07 3.29D-11 - - - Total DFT energy = -31.934332429178 - One electron energy = -78.896724140735 - Coulomb energy = 35.359029868831 - Exchange-Corr. energy = -8.392665605926 - Nuclear repulsion energy = 19.996027448652 - - Numeric. integr. density = 15.000000893527 - - Total iterative time = 1.9s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - Line search: - step= 1.00 grad=-8.2D-10 hess= 1.1D-10 energy= -31.934332 mode=accept - new step= 1.00 predicted energy= -31.934332 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - no constraints, skipping 0.000000000000000E+000 - - -------- - Step 70 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811709 0.96607720 1.41092082 - 2 h 1.0000 -1.36935733 0.16165747 0.48375178 - 3 h 1.0000 -0.81267142 -3.18270470 -0.62668950 - 4 h 1.0000 1.34996716 -0.21172878 0.53888871 - 5 li 3.0000 2.10789039 0.98044830 -0.67927409 - 6 li 3.0000 -0.17215149 -1.26847221 0.10350298 - 7 li 3.0000 -1.72925482 1.50724517 -0.75724814 - 8 h 1.0000 -0.04496660 -3.28850053 -0.61140326 - - Atomic Mass - ----------- - - li 7.016000 - h 1.007825 - - - Effective nuclear repulsion energy (a.u.) 19.9960274487 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.1261870221 0.0654201211 0.0344920581 - - - NWChem DFT Module - ----------------- - - - - - The DFT is already converged - - Total DFT energy = -31.934332429178 - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000001 -0.000002 0.000005 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000000 0.000002 - 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000000 0.000009 - 6 li -0.325319 -2.397065 0.195592 0.000001 0.000002 -0.000002 - 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000003 0.000001 - 8 h -0.084975 -6.214365 -1.155385 0.000006 0.000000 -0.000004 - - no constraints, skipping 0.000000000000000E+000 - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 70 -31.93433243 -7.1D-10 0.00001 0.00000 0.00003 0.00006 478.1 +@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 ok ok ok ok @@ -16266,85 +13768,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92085 -0.00000 - 2 Stretch 1 4 1.92090 -0.00000 - 3 Stretch 1 5 2.89279 -0.00000 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89305 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86553 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86538 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83011 -0.00000 - 13 Bend 1 2 7 99.63792 0.00000 - 14 Bend 1 4 5 99.62891 -0.00000 - 15 Bend 1 4 6 85.82905 -0.00000 - 16 Bend 1 5 4 40.89510 0.00000 - 17 Bend 1 6 8 165.54669 0.00000 - 18 Bend 1 6 2 47.36515 -0.00000 - 19 Bend 1 6 4 47.36671 -0.00000 - 20 Bend 1 7 2 40.88790 -0.00000 - 21 Bend 2 1 4 91.22419 0.00000 - 22 Bend 2 1 5 100.66363 0.00000 - 23 Bend 2 1 6 46.80473 0.00000 - 24 Bend 2 1 7 39.47418 0.00000 - 25 Bend 2 6 8 144.17771 -0.00000 - 26 Bend 2 6 4 92.30081 -0.00000 - 27 Bend 3 8 6 79.59758 -0.00000 - 28 Bend 4 1 5 39.47600 -0.00000 - 29 Bend 4 1 6 46.80424 0.00000 - 30 Bend 4 1 7 100.66453 0.00000 - 31 Bend 4 6 8 123.45236 0.00000 - 32 Bend 5 1 6 73.49452 0.00000 - 33 Bend 5 1 7 84.06506 0.00000 - 34 Bend 5 4 6 122.02933 0.00000 - 35 Bend 6 1 7 73.49432 0.00000 - 36 Bend 6 2 7 122.03085 0.00000 - 37 Torsion 1 2 6 8 166.77228 0.00000 - 38 Torsion 1 2 6 4 -16.58911 0.00000 - 39 Torsion 1 4 6 8 -165.76857 -0.00000 - 40 Torsion 1 4 6 2 16.58869 -0.00000 - 41 Torsion 1 5 4 6 91.09533 -0.00000 - 42 Torsion 1 6 8 3 135.21054 -0.00000 - 43 Torsion 1 6 2 7 98.76593 0.00000 - 44 Torsion 1 6 4 5 -98.75461 0.00000 - 45 Torsion 1 7 2 6 -91.10253 0.00000 - 46 Torsion 2 1 4 5 105.37771 0.00000 - 47 Torsion 2 1 4 6 -16.42446 0.00000 - 48 Torsion 2 1 5 4 -78.78921 -0.00000 - 49 Torsion 2 1 6 8 -147.54948 0.00000 - 50 Torsion 2 1 6 4 157.18484 0.00000 - 51 Torsion 2 6 8 3 -2.37668 0.00000 - 52 Torsion 2 6 1 4 -157.18484 -0.00000 - 53 Torsion 2 6 1 5 -122.88439 -0.00000 - 54 Torsion 2 6 1 7 -34.29819 -0.00000 - 55 Torsion 2 6 4 5 -82.16592 0.00000 - 56 Torsion 2 7 1 4 78.78727 0.00000 - 57 Torsion 2 7 1 5 114.76293 0.00000 - 58 Torsion 2 7 1 6 40.25531 0.00000 - 59 Torsion 3 8 6 4 -178.35014 -0.00000 - 60 Torsion 4 1 2 6 16.42432 -0.00000 - 61 Torsion 4 1 2 7 -105.37973 -0.00000 - 62 Torsion 4 1 6 8 55.26569 -0.00000 - 63 Torsion 4 5 1 6 -40.25585 -0.00000 - 64 Torsion 4 5 1 7 -114.76325 -0.00000 - 65 Torsion 4 6 1 5 34.30044 -0.00000 - 66 Torsion 4 6 1 7 122.88665 0.00000 - 67 Torsion 4 6 2 7 82.17682 0.00000 - 68 Torsion 5 1 2 6 55.01601 -0.00000 - 69 Torsion 5 1 2 7 -66.78804 -0.00000 - 70 Torsion 5 1 4 6 -121.80217 -0.00000 - 71 Torsion 5 1 6 8 89.56613 -0.00000 - 72 Torsion 5 4 1 6 121.80217 0.00000 - 73 Torsion 5 4 1 7 66.78809 -0.00000 - 74 Torsion 5 4 6 8 95.47683 0.00000 - 75 Torsion 6 1 2 7 -121.80405 -0.00000 - 76 Torsion 6 2 1 7 121.80405 0.00000 - 77 Torsion 6 4 1 7 -55.01408 -0.00000 - 78 Torsion 7 1 6 8 178.15234 0.00000 - 79 Torsion 7 2 6 8 -94.46179 0.00000 + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89325 -0.00000 + 4 Stretch 1 6 2.60399 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86550 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86555 0.00000 + 10 Stretch 4 6 1.90340 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82478 -0.00000 + 13 Bend 1 2 7 99.64585 0.00000 + 14 Bend 1 4 5 99.64777 0.00000 + 15 Bend 1 4 6 85.83012 -0.00000 + 16 Bend 1 5 4 40.88209 -0.00000 + 17 Bend 1 6 8 165.51623 -0.00000 + 18 Bend 1 6 2 47.36820 0.00000 + 19 Bend 1 6 4 47.36552 0.00000 + 20 Bend 1 7 2 40.88498 -0.00000 + 21 Bend 2 1 4 91.22349 0.00000 + 22 Bend 2 1 5 100.64091 0.00000 + 23 Bend 2 1 6 46.80702 0.00000 + 24 Bend 2 1 7 39.46916 -0.00000 + 25 Bend 2 6 8 144.20666 -0.00000 + 26 Bend 2 6 4 92.29953 0.00000 + 27 Bend 3 8 6 79.60022 0.00000 + 28 Bend 4 1 5 39.47015 0.00000 + 29 Bend 4 1 6 46.80436 -0.00000 + 30 Bend 4 1 7 100.63859 0.00000 + 31 Bend 4 6 8 123.42503 -0.00000 + 32 Bend 5 1 6 73.48076 0.00000 + 33 Bend 5 1 7 84.02714 0.00000 + 34 Bend 5 4 6 122.00625 -0.00000 + 35 Bend 6 1 7 73.48050 0.00000 + 36 Bend 6 2 7 122.00301 0.00000 + 37 Torsion 1 2 6 8 166.75580 0.00000 + 38 Torsion 1 2 6 4 -16.59911 0.00000 + 39 Torsion 1 4 6 8 -165.75047 0.00000 + 40 Torsion 1 4 6 2 16.59984 -0.00000 + 41 Torsion 1 5 4 6 91.10426 0.00000 + 42 Torsion 1 6 8 3 135.24621 0.00000 + 43 Torsion 1 6 2 7 98.77134 -0.00000 + 44 Torsion 1 6 4 5 -98.77700 -0.00000 + 45 Torsion 1 7 2 6 -91.09609 0.00000 + 46 Torsion 2 1 4 5 105.34397 0.00000 + 47 Torsion 2 1 4 6 -16.43532 0.00000 + 48 Torsion 2 1 5 4 -78.81452 -0.00000 + 49 Torsion 2 1 6 8 -147.60544 0.00000 + 50 Torsion 2 1 6 4 157.17024 0.00000 + 51 Torsion 2 6 8 3 -2.38225 0.00000 + 52 Torsion 2 6 1 4 -157.17024 -0.00000 + 53 Torsion 2 6 1 5 -122.86219 -0.00000 + 54 Torsion 2 6 1 7 -34.30905 0.00000 + 55 Torsion 2 6 4 5 -82.17715 -0.00000 + 56 Torsion 2 7 1 4 78.81705 0.00000 + 57 Torsion 2 7 1 5 114.77996 0.00000 + 58 Torsion 2 7 1 6 40.27577 0.00000 + 59 Torsion 3 8 6 4 -178.36475 -0.00000 + 60 Torsion 4 1 2 6 16.43458 -0.00000 + 61 Torsion 4 1 2 7 -105.34056 -0.00000 + 62 Torsion 4 1 6 8 55.22431 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77533 0.00000 + 65 Torsion 4 6 1 5 34.30806 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17224 -0.00000 + 68 Torsion 5 1 2 6 55.02458 0.00000 + 69 Torsion 5 1 2 7 -66.75056 0.00000 + 70 Torsion 5 1 4 6 -121.77929 0.00000 + 71 Torsion 5 1 6 8 89.53237 -0.00000 + 72 Torsion 5 4 1 6 121.77929 -0.00000 + 73 Torsion 5 4 1 7 66.75452 0.00000 + 74 Torsion 5 4 6 8 95.47253 -0.00000 + 75 Torsion 6 1 2 7 -121.77514 0.00000 + 76 Torsion 6 2 1 7 121.77514 -0.00000 + 77 Torsion 6 4 1 7 -55.02476 0.00000 + 78 Torsion 7 1 6 8 178.08551 0.00000 + 79 Torsion 7 2 6 8 -94.47285 -0.00000 ---------------------- @@ -16354,7 +13856,7 @@ task dft frequencies Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 70 -31.93433243 -7.1D-10 0.00001 0.00000 0.00003 0.00006 478.1 +@ 58 -31.93433347 -2.6D-10 0.00000 0.00000 0.00001 0.00003 228.9 ok ok ok ok @@ -16366,85 +13868,85 @@ task dft frequencies Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92085 -0.00000 - 2 Stretch 1 4 1.92090 -0.00000 - 3 Stretch 1 5 2.89279 -0.00000 - 4 Stretch 1 6 2.60406 -0.00000 - 5 Stretch 1 7 2.89305 0.00000 - 6 Stretch 2 6 1.90346 -0.00000 - 7 Stretch 2 7 1.86553 0.00000 - 8 Stretch 3 8 0.77511 0.00001 - 9 Stretch 4 5 1.86538 -0.00000 - 10 Stretch 4 6 1.90345 -0.00000 - 11 Stretch 6 8 2.14657 -0.00000 - 12 Bend 1 2 6 85.83011 -0.00000 - 13 Bend 1 2 7 99.63792 0.00000 - 14 Bend 1 4 5 99.62891 -0.00000 - 15 Bend 1 4 6 85.82905 -0.00000 - 16 Bend 1 5 4 40.89510 0.00000 - 17 Bend 1 6 8 165.54669 0.00000 - 18 Bend 1 6 2 47.36515 -0.00000 - 19 Bend 1 6 4 47.36671 -0.00000 - 20 Bend 1 7 2 40.88790 -0.00000 - 21 Bend 2 1 4 91.22419 0.00000 - 22 Bend 2 1 5 100.66363 0.00000 - 23 Bend 2 1 6 46.80473 0.00000 - 24 Bend 2 1 7 39.47418 0.00000 - 25 Bend 2 6 8 144.17771 -0.00000 - 26 Bend 2 6 4 92.30081 -0.00000 - 27 Bend 3 8 6 79.59758 -0.00000 - 28 Bend 4 1 5 39.47600 -0.00000 - 29 Bend 4 1 6 46.80424 0.00000 - 30 Bend 4 1 7 100.66453 0.00000 - 31 Bend 4 6 8 123.45236 0.00000 - 32 Bend 5 1 6 73.49452 0.00000 - 33 Bend 5 1 7 84.06506 0.00000 - 34 Bend 5 4 6 122.02933 0.00000 - 35 Bend 6 1 7 73.49432 0.00000 - 36 Bend 6 2 7 122.03085 0.00000 - 37 Torsion 1 2 6 8 166.77228 0.00000 - 38 Torsion 1 2 6 4 -16.58911 0.00000 - 39 Torsion 1 4 6 8 -165.76857 -0.00000 - 40 Torsion 1 4 6 2 16.58869 -0.00000 - 41 Torsion 1 5 4 6 91.09533 -0.00000 - 42 Torsion 1 6 8 3 135.21054 -0.00000 - 43 Torsion 1 6 2 7 98.76593 0.00000 - 44 Torsion 1 6 4 5 -98.75461 0.00000 - 45 Torsion 1 7 2 6 -91.10253 0.00000 - 46 Torsion 2 1 4 5 105.37771 0.00000 - 47 Torsion 2 1 4 6 -16.42446 0.00000 - 48 Torsion 2 1 5 4 -78.78921 -0.00000 - 49 Torsion 2 1 6 8 -147.54948 0.00000 - 50 Torsion 2 1 6 4 157.18484 0.00000 - 51 Torsion 2 6 8 3 -2.37668 0.00000 - 52 Torsion 2 6 1 4 -157.18484 -0.00000 - 53 Torsion 2 6 1 5 -122.88439 -0.00000 - 54 Torsion 2 6 1 7 -34.29819 -0.00000 - 55 Torsion 2 6 4 5 -82.16592 0.00000 - 56 Torsion 2 7 1 4 78.78727 0.00000 - 57 Torsion 2 7 1 5 114.76293 0.00000 - 58 Torsion 2 7 1 6 40.25531 0.00000 - 59 Torsion 3 8 6 4 -178.35014 -0.00000 - 60 Torsion 4 1 2 6 16.42432 -0.00000 - 61 Torsion 4 1 2 7 -105.37973 -0.00000 - 62 Torsion 4 1 6 8 55.26569 -0.00000 - 63 Torsion 4 5 1 6 -40.25585 -0.00000 - 64 Torsion 4 5 1 7 -114.76325 -0.00000 - 65 Torsion 4 6 1 5 34.30044 -0.00000 - 66 Torsion 4 6 1 7 122.88665 0.00000 - 67 Torsion 4 6 2 7 82.17682 0.00000 - 68 Torsion 5 1 2 6 55.01601 -0.00000 - 69 Torsion 5 1 2 7 -66.78804 -0.00000 - 70 Torsion 5 1 4 6 -121.80217 -0.00000 - 71 Torsion 5 1 6 8 89.56613 -0.00000 - 72 Torsion 5 4 1 6 121.80217 0.00000 - 73 Torsion 5 4 1 7 66.78809 -0.00000 - 74 Torsion 5 4 6 8 95.47683 0.00000 - 75 Torsion 6 1 2 7 -121.80405 -0.00000 - 76 Torsion 6 2 1 7 121.80405 0.00000 - 77 Torsion 6 4 1 7 -55.01408 -0.00000 - 78 Torsion 7 1 6 8 178.15234 0.00000 - 79 Torsion 7 2 6 8 -94.46179 0.00000 + 1 Stretch 1 2 1.92091 -0.00000 + 2 Stretch 1 4 1.92081 -0.00000 + 3 Stretch 1 5 2.89325 -0.00000 + 4 Stretch 1 6 2.60399 -0.00000 + 5 Stretch 1 7 2.89324 -0.00000 + 6 Stretch 2 6 1.90349 -0.00000 + 7 Stretch 2 7 1.86550 -0.00000 + 8 Stretch 3 8 0.77510 -0.00000 + 9 Stretch 4 5 1.86555 0.00000 + 10 Stretch 4 6 1.90340 -0.00000 + 11 Stretch 6 8 2.14652 -0.00000 + 12 Bend 1 2 6 85.82478 -0.00000 + 13 Bend 1 2 7 99.64585 0.00000 + 14 Bend 1 4 5 99.64777 0.00000 + 15 Bend 1 4 6 85.83012 -0.00000 + 16 Bend 1 5 4 40.88209 -0.00000 + 17 Bend 1 6 8 165.51623 -0.00000 + 18 Bend 1 6 2 47.36820 0.00000 + 19 Bend 1 6 4 47.36552 0.00000 + 20 Bend 1 7 2 40.88498 -0.00000 + 21 Bend 2 1 4 91.22349 0.00000 + 22 Bend 2 1 5 100.64091 0.00000 + 23 Bend 2 1 6 46.80702 0.00000 + 24 Bend 2 1 7 39.46916 -0.00000 + 25 Bend 2 6 8 144.20666 -0.00000 + 26 Bend 2 6 4 92.29953 0.00000 + 27 Bend 3 8 6 79.60022 0.00000 + 28 Bend 4 1 5 39.47015 0.00000 + 29 Bend 4 1 6 46.80436 -0.00000 + 30 Bend 4 1 7 100.63859 0.00000 + 31 Bend 4 6 8 123.42503 -0.00000 + 32 Bend 5 1 6 73.48076 0.00000 + 33 Bend 5 1 7 84.02714 0.00000 + 34 Bend 5 4 6 122.00625 -0.00000 + 35 Bend 6 1 7 73.48050 0.00000 + 36 Bend 6 2 7 122.00301 0.00000 + 37 Torsion 1 2 6 8 166.75580 0.00000 + 38 Torsion 1 2 6 4 -16.59911 0.00000 + 39 Torsion 1 4 6 8 -165.75047 0.00000 + 40 Torsion 1 4 6 2 16.59984 -0.00000 + 41 Torsion 1 5 4 6 91.10426 0.00000 + 42 Torsion 1 6 8 3 135.24621 0.00000 + 43 Torsion 1 6 2 7 98.77134 -0.00000 + 44 Torsion 1 6 4 5 -98.77700 -0.00000 + 45 Torsion 1 7 2 6 -91.09609 0.00000 + 46 Torsion 2 1 4 5 105.34397 0.00000 + 47 Torsion 2 1 4 6 -16.43532 0.00000 + 48 Torsion 2 1 5 4 -78.81452 -0.00000 + 49 Torsion 2 1 6 8 -147.60544 0.00000 + 50 Torsion 2 1 6 4 157.17024 0.00000 + 51 Torsion 2 6 8 3 -2.38225 0.00000 + 52 Torsion 2 6 1 4 -157.17024 -0.00000 + 53 Torsion 2 6 1 5 -122.86219 -0.00000 + 54 Torsion 2 6 1 7 -34.30905 0.00000 + 55 Torsion 2 6 4 5 -82.17715 -0.00000 + 56 Torsion 2 7 1 4 78.81705 0.00000 + 57 Torsion 2 7 1 5 114.77996 0.00000 + 58 Torsion 2 7 1 6 40.27577 0.00000 + 59 Torsion 3 8 6 4 -178.36475 -0.00000 + 60 Torsion 4 1 2 6 16.43458 -0.00000 + 61 Torsion 4 1 2 7 -105.34056 -0.00000 + 62 Torsion 4 1 6 8 55.22431 -0.00000 + 63 Torsion 4 5 1 6 -40.27141 0.00000 + 64 Torsion 4 5 1 7 -114.77533 0.00000 + 65 Torsion 4 6 1 5 34.30806 0.00000 + 66 Torsion 4 6 1 7 122.86119 0.00000 + 67 Torsion 4 6 2 7 82.17224 -0.00000 + 68 Torsion 5 1 2 6 55.02458 0.00000 + 69 Torsion 5 1 2 7 -66.75056 0.00000 + 70 Torsion 5 1 4 6 -121.77929 0.00000 + 71 Torsion 5 1 6 8 89.53237 -0.00000 + 72 Torsion 5 4 1 6 121.77929 -0.00000 + 73 Torsion 5 4 1 7 66.75452 0.00000 + 74 Torsion 5 4 6 8 95.47253 -0.00000 + 75 Torsion 6 1 2 7 -121.77514 0.00000 + 76 Torsion 6 2 1 7 121.77514 -0.00000 + 77 Torsion 6 4 1 7 -55.02476 0.00000 + 78 Torsion 7 1 6 8 178.08551 0.00000 + 79 Torsion 7 2 6 8 -94.47285 -0.00000 @@ -16455,14 +13957,14 @@ task dft frequencies No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 li 3.0000 0.10811709 0.96607720 1.41092082 - 2 h 1.0000 -1.36935733 0.16165747 0.48375178 - 3 h 1.0000 -0.81267142 -3.18270470 -0.62668950 - 4 h 1.0000 1.34996716 -0.21172878 0.53888871 - 5 li 3.0000 2.10789039 0.98044830 -0.67927409 - 6 li 3.0000 -0.17215149 -1.26847221 0.10350298 - 7 li 3.0000 -1.72925482 1.50724517 -0.75724814 - 8 h 1.0000 -0.04496660 -3.28850053 -0.61140326 + 1 li 3.0000 0.10808792 0.96578923 1.41142406 + 2 h 1.0000 -1.36956419 0.16194689 0.48392095 + 3 h 1.0000 -0.81231438 -3.18279550 -0.62667846 + 4 h 1.0000 1.34966819 -0.21182674 0.53895011 + 5 li 3.0000 2.10744588 0.98010247 -0.67980639 + 6 li 3.0000 -0.17253456 -1.26832150 0.10347006 + 7 li 3.0000 -1.72864199 1.50738038 -0.75743225 + 8 h 1.0000 -0.04457390 -3.28825331 -0.61139879 Atomic Mass ----------- @@ -16471,13 +13973,13 @@ task dft frequencies h 1.007825 - Effective nuclear repulsion energy (a.u.) 19.9960274487 + Effective nuclear repulsion energy (a.u.) 19.9965365070 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.1261870221 0.0654201211 0.0344920581 + 0.1252651450 0.0641053391 0.0335620114 Final and change from initial internal coordinates @@ -16492,92 +13994,92 @@ task dft frequencies Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.92085 0.00461 - 2 Stretch 1 4 1.92090 0.00606 - 3 Stretch 1 5 2.89279 -0.01142 - 4 Stretch 1 6 2.60406 0.00179 - 5 Stretch 1 7 2.89305 -0.01135 - 6 Stretch 2 6 1.90346 -0.00303 - 7 Stretch 2 7 1.86553 0.00183 - 8 Stretch 3 8 0.77511 -0.08257 - 9 Stretch 4 5 1.86538 0.00086 - 10 Stretch 4 6 1.90345 -0.00255 - 11 Stretch 6 8 2.14657 -0.01791 - 12 Bend 1 2 6 85.83011 0.02803 - 13 Bend 1 2 7 99.63792 -0.76896 - 14 Bend 1 4 5 99.62891 -0.79033 - 15 Bend 1 4 6 85.82905 -0.02591 - 16 Bend 1 5 4 40.89510 0.46949 - 17 Bend 1 6 8 165.54669 6.61765 - 18 Bend 1 6 2 47.36515 0.10898 - 19 Bend 1 6 4 47.36671 0.15165 - 20 Bend 1 7 2 40.88790 0.42800 - 21 Bend 2 1 4 91.22419 -0.34257 - 22 Bend 2 1 5 100.66363 0.30525 - 23 Bend 2 1 6 46.80473 -0.13702 - 24 Bend 2 1 7 39.47418 0.34096 - 25 Bend 2 6 8 144.17771 5.17518 - 26 Bend 2 6 4 92.30081 0.15834 - 27 Bend 3 8 6 79.59758 1.00884 - 28 Bend 4 1 5 39.47600 0.32084 - 29 Bend 4 1 6 46.80424 -0.12574 - 30 Bend 4 1 7 100.66453 0.22366 - 31 Bend 4 6 8 123.45236 -4.19761 - 32 Bend 5 1 6 73.49452 0.59165 - 33 Bend 5 1 7 84.06506 0.39491 - 34 Bend 5 4 6 122.02933 1.09911 - 35 Bend 6 1 7 73.49432 0.54187 - 36 Bend 6 2 7 122.03085 0.95764 - 37 Torsion 1 2 6 8 166.77228 15.89418 - 38 Torsion 1 2 6 4 -16.58911 -0.35547 - 39 Torsion 1 4 6 8 -165.76857 -12.66349 - 40 Torsion 1 4 6 2 16.58869 0.34396 - 41 Torsion 1 5 4 6 91.09533 -0.30888 - 42 Torsion 1 6 8 3 135.21054 -34.99656 - 43 Torsion 1 6 2 7 98.76593 -0.86126 - 44 Torsion 1 6 4 5 -98.75461 0.91456 - 45 Torsion 1 7 2 6 -91.10253 0.25996 - 46 Torsion 2 1 4 5 105.37771 0.82461 - 47 Torsion 2 1 4 6 -16.42446 -0.27004 - 48 Torsion 2 1 5 4 -78.78921 0.81458 - 49 Torsion 2 1 6 8 -147.54948 -30.17607 - 50 Torsion 2 1 6 4 157.18484 -0.44143 - 51 Torsion 2 6 8 3 -2.37668 -76.36434 - 52 Torsion 2 6 1 4 -157.18484 0.44143 - 53 Torsion 2 6 1 5 -122.88439 0.13180 - 54 Torsion 2 6 1 7 -34.29819 0.22698 - 55 Torsion 2 6 4 5 -82.16592 1.25852 - 56 Torsion 2 7 1 4 78.78727 -0.70160 - 57 Torsion 2 7 1 5 114.76293 -0.25984 - 58 Torsion 2 7 1 6 40.25531 -0.75181 - 59 Torsion 3 8 6 4 -178.35014 -55.98695 - 60 Torsion 4 1 2 6 16.42432 0.27309 - 61 Torsion 4 1 2 7 -105.37973 -0.68733 - 62 Torsion 4 1 6 8 55.26569 -29.73464 - 63 Torsion 4 5 1 6 -40.25585 0.82551 - 64 Torsion 4 5 1 7 -114.76325 0.38700 - 65 Torsion 4 6 1 5 34.30044 -0.30963 - 66 Torsion 4 6 1 7 122.88665 -0.21446 - 67 Torsion 4 6 2 7 82.17682 -1.21672 - 68 Torsion 5 1 2 6 55.01601 0.45445 - 69 Torsion 5 1 2 7 -66.78804 -0.50598 - 70 Torsion 5 1 4 6 -121.80217 -1.09465 - 71 Torsion 5 1 6 8 89.56613 -30.04427 - 72 Torsion 5 4 1 6 121.80217 1.09465 - 73 Torsion 5 4 1 7 66.78809 0.60717 - 74 Torsion 5 4 6 8 95.47683 -11.74893 - 75 Torsion 6 1 2 7 -121.80405 -0.96042 - 76 Torsion 6 2 1 7 121.80405 0.96042 - 77 Torsion 6 4 1 7 -55.01408 -0.48749 - 78 Torsion 7 1 6 8 178.15234 -29.94909 - 79 Torsion 7 2 6 8 -94.46179 15.03292 + 1 Stretch 1 2 1.92091 0.00467 + 2 Stretch 1 4 1.92081 0.00597 + 3 Stretch 1 5 2.89325 -0.01096 + 4 Stretch 1 6 2.60399 0.00172 + 5 Stretch 1 7 2.89324 -0.01116 + 6 Stretch 2 6 1.90349 -0.00299 + 7 Stretch 2 7 1.86550 0.00180 + 8 Stretch 3 8 0.77510 -0.08258 + 9 Stretch 4 5 1.86555 0.00103 + 10 Stretch 4 6 1.90340 -0.00260 + 11 Stretch 6 8 2.14652 -0.01797 + 12 Bend 1 2 6 85.82478 0.02270 + 13 Bend 1 2 7 99.64585 -0.76103 + 14 Bend 1 4 5 99.64777 -0.77147 + 15 Bend 1 4 6 85.83012 -0.02485 + 16 Bend 1 5 4 40.88209 0.45648 + 17 Bend 1 6 8 165.51623 6.58719 + 18 Bend 1 6 2 47.36820 0.11203 + 19 Bend 1 6 4 47.36552 0.15046 + 20 Bend 1 7 2 40.88498 0.42508 + 21 Bend 2 1 4 91.22349 -0.34326 + 22 Bend 2 1 5 100.64091 0.28253 + 23 Bend 2 1 6 46.80702 -0.13473 + 24 Bend 2 1 7 39.46916 0.33594 + 25 Bend 2 6 8 144.20666 5.20413 + 26 Bend 2 6 4 92.29953 0.15706 + 27 Bend 3 8 6 79.60022 1.01148 + 28 Bend 4 1 5 39.47015 0.31499 + 29 Bend 4 1 6 46.80436 -0.12562 + 30 Bend 4 1 7 100.63859 0.19772 + 31 Bend 4 6 8 123.42503 -4.22494 + 32 Bend 5 1 6 73.48076 0.57788 + 33 Bend 5 1 7 84.02714 0.35699 + 34 Bend 5 4 6 122.00625 1.07603 + 35 Bend 6 1 7 73.48050 0.52805 + 36 Bend 6 2 7 122.00301 0.92980 + 37 Torsion 1 2 6 8 166.75580 15.87770 + 38 Torsion 1 2 6 4 -16.59911 -0.36546 + 39 Torsion 1 4 6 8 -165.75047 -12.64540 + 40 Torsion 1 4 6 2 16.59984 0.35512 + 41 Torsion 1 5 4 6 91.10426 -0.29994 + 42 Torsion 1 6 8 3 135.24621 -34.96089 + 43 Torsion 1 6 2 7 98.77134 -0.85584 + 44 Torsion 1 6 4 5 -98.77700 0.89217 + 45 Torsion 1 7 2 6 -91.09609 0.26640 + 46 Torsion 2 1 4 5 105.34397 0.79088 + 47 Torsion 2 1 4 6 -16.43532 -0.28090 + 48 Torsion 2 1 5 4 -78.81452 0.78928 + 49 Torsion 2 1 6 8 -147.60544 -30.23204 + 50 Torsion 2 1 6 4 157.17024 -0.45603 + 51 Torsion 2 6 8 3 -2.38225 -76.36991 + 52 Torsion 2 6 1 4 -157.17024 0.45603 + 53 Torsion 2 6 1 5 -122.86219 0.15401 + 54 Torsion 2 6 1 7 -34.30905 0.21612 + 55 Torsion 2 6 4 5 -82.17715 1.24729 + 56 Torsion 2 7 1 4 78.81705 -0.67183 + 57 Torsion 2 7 1 5 114.77996 -0.24280 + 58 Torsion 2 7 1 6 40.27577 -0.73134 + 59 Torsion 3 8 6 4 -178.36475 -56.00155 + 60 Torsion 4 1 2 6 16.43458 0.28335 + 61 Torsion 4 1 2 7 -105.34056 -0.64817 + 62 Torsion 4 1 6 8 55.22431 -29.77601 + 63 Torsion 4 5 1 6 -40.27141 0.80995 + 64 Torsion 4 5 1 7 -114.77533 0.37492 + 65 Torsion 4 6 1 5 34.30806 -0.30202 + 66 Torsion 4 6 1 7 122.86119 -0.23991 + 67 Torsion 4 6 2 7 82.17224 -1.22130 + 68 Torsion 5 1 2 6 55.02458 0.46302 + 69 Torsion 5 1 2 7 -66.75056 -0.46850 + 70 Torsion 5 1 4 6 -121.77929 -1.07177 + 71 Torsion 5 1 6 8 89.53237 -30.07803 + 72 Torsion 5 4 1 6 121.77929 1.07177 + 73 Torsion 5 4 1 7 66.75452 0.57360 + 74 Torsion 5 4 6 8 95.47253 -11.75323 + 75 Torsion 6 1 2 7 -121.77514 -0.93151 + 76 Torsion 6 2 1 7 121.77514 0.93151 + 77 Torsion 6 4 1 7 -55.02476 -0.49817 + 78 Torsion 7 1 6 8 178.08551 -30.01592 + 79 Torsion 7 2 6 8 -94.47285 15.02185 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 6 li | 1 li | 4.92095 | 2.60406 + 6 li | 1 li | 4.92082 | 2.60399 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== @@ -16585,7 +14087,7 @@ task dft frequencies - Task times cpu: 477.9s wall: 477.9s + Task times cpu: 228.7s wall: 228.7s NWChem Input Module @@ -16611,31 +14113,31 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 478.2 - Time prior to 1st pass: 478.2 + Time after variat. SCF: 228.9 + Time prior to 1st pass: 228.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26213388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343324293 -5.19D+01 6.47D-07 9.32D-12 479.2 - 1.09D-07 5.56D-12 - d= 0,ls=0.0,diis 2 -31.9343324292 2.76D-11 3.83D-07 2.55D-11 480.1 - 6.74D-08 1.45D-11 + d= 0,ls=0.0,diis 1 -31.9343334671 -5.19D+01 3.33D-07 2.70D-12 229.5 + 4.14D-08 8.88D-13 + d= 0,ls=0.0,diis 2 -31.9343334671 9.01D-12 2.07D-07 6.93D-12 230.0 + 2.59D-08 2.18D-12 - Total DFT energy = -31.934332429233 - One electron energy = -78.896724742762 - Coulomb energy = 35.359030778720 - Exchange-Corr. energy = -8.392665913842 - Nuclear repulsion energy = 19.996027448652 + Total DFT energy = -31.934333467108 + One electron energy = -78.897706831456 + Coulomb energy = 35.359511829656 + Exchange-Corr. energy = -8.392674972263 + Nuclear repulsion energy = 19.996536506955 - Numeric. integr. density = 15.000000893387 + Numeric. integr. density = 15.000000900873 - Total iterative time = 1.9s + Total iterative time = 1.1s @@ -16654,7 +14156,7 @@ task dft frequencies zero matrix - atom: 1 xyz: 1(+) wall time: 480.1 date: Mon Dec 22 15:55:19 2025 + atom: 1 xyz: 1(+) wall time: 230.1 date: Tue Jan 27 11:08:09 2026 NWChem DFT Module @@ -16663,37 +14165,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 480.2 - Time prior to 1st pass: 480.3 + Time after variat. SCF: 230.1 + Time prior to 1st pass: 230.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308263 -5.19D+01 4.33D-05 5.64D-07 481.2 + d= 0,ls=0.0,diis 1 -31.9343318617 -5.19D+01 4.33D-05 5.64D-07 230.7 2.44D-05 6.07D-07 - d= 0,ls=0.0,diis 2 -31.9343311473 -3.21D-07 2.71D-05 1.55D-07 482.1 + d= 0,ls=0.0,diis 2 -31.9343321822 -3.20D-07 2.71D-05 1.55D-07 231.2 9.11D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343312421 -9.47D-08 1.89D-05 6.79D-08 483.0 + d= 0,ls=0.0,diis 3 -31.9343322771 -9.49D-08 1.89D-05 6.79D-08 231.6 3.35D-06 4.66D-08 - d= 0,ls=0.0,diis 4 -31.9343313427 -1.01D-07 5.42D-06 3.64D-09 483.9 - 7.03D-07 8.73D-10 - d= 0,ls=0.0,diis 5 -31.9343313506 -7.92D-09 6.24D-07 5.09D-11 484.8 - 8.89D-08 2.06D-11 + d= 0,ls=0.0,diis 4 -31.9343323777 -1.01D-07 5.43D-06 3.64D-09 232.1 + 7.02D-07 8.73D-10 + d= 0,ls=0.0,diis 5 -31.9343323857 -7.92D-09 6.22D-07 5.07D-11 232.6 + 8.88D-08 2.05D-11 - Total DFT energy = -31.934331350626 - One electron energy = -78.895591309859 - Coulomb energy = 35.358470186058 - Exchange-Corr. energy = -8.392642639888 - Nuclear repulsion energy = 19.995432413063 + Total DFT energy = -31.934332385659 + One electron energy = -78.896567498287 + Coulomb energy = 35.358945645666 + Exchange-Corr. energy = -8.392650963620 + Nuclear repulsion energy = 19.995940430583 - Numeric. integr. density = 15.000000924517 + Numeric. integr. density = 15.000000930607 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -16710,16 +14212,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.214312 1.825621 2.666254 0.000216 -0.000010 0.000005 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.214257 1.825077 2.667205 0.000216 -0.000012 0.000010 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 1 xyz: 1(-) wall time: 487.3 date: Mon Dec 22 15:55:26 2025 + atom: 1 xyz: 1(-) wall time: 233.9 date: Tue Jan 27 11:08:12 2026 NWChem DFT Module @@ -16728,37 +14230,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 487.4 - Time prior to 1st pass: 487.4 + Time after variat. SCF: 233.9 + Time prior to 1st pass: 233.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308333 -5.19D+01 4.33D-05 5.65D-07 488.4 - 2.44D-05 6.08D-07 - d= 0,ls=0.0,diis 2 -31.9343311547 -3.21D-07 2.70D-05 1.55D-07 489.3 + d= 0,ls=0.0,diis 1 -31.9343318749 -5.19D+01 4.33D-05 5.64D-07 234.5 + 2.44D-05 6.07D-07 + d= 0,ls=0.0,diis 2 -31.9343321958 -3.21D-07 2.71D-05 1.55D-07 235.0 9.11D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343312496 -9.49D-08 1.89D-05 6.78D-08 490.2 + d= 0,ls=0.0,diis 3 -31.9343322909 -9.51D-08 1.89D-05 6.78D-08 235.5 3.35D-06 4.65D-08 - d= 0,ls=0.0,diis 4 -31.9343313500 -1.00D-07 5.43D-06 3.64D-09 491.0 - 7.01D-07 8.64D-10 - d= 0,ls=0.0,diis 5 -31.9343313579 -7.93D-09 6.22D-07 5.08D-11 491.9 - 8.75D-08 2.03D-11 + d= 0,ls=0.0,diis 4 -31.9343323913 -1.00D-07 5.43D-06 3.64D-09 236.0 + 7.00D-07 8.64D-10 + d= 0,ls=0.0,diis 5 -31.9343323992 -7.92D-09 6.20D-07 5.06D-11 236.5 + 8.73D-08 2.03D-11 - Total DFT energy = -31.934331357914 - One electron energy = -78.897865524111 - Coulomb energy = 35.359601447165 - Exchange-Corr. energy = -8.392691674724 - Nuclear repulsion energy = 19.996624393756 + Total DFT energy = -31.934332399191 + One electron energy = -78.898845218046 + Coulomb energy = 35.360078376445 + Exchange-Corr. energy = -8.392700036868 + Nuclear repulsion energy = 19.997134479278 - Numeric. integr. density = 15.000000858289 + Numeric. integr. density = 15.000000867361 - Total iterative time = 4.5s + Total iterative time = 2.6s @@ -16775,16 +14277,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.194312 1.825621 2.666254 -0.000214 -0.000000 -0.000022 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.194257 1.825077 2.667205 -0.000214 -0.000002 -0.000017 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 1 xyz: 2(+) wall time: 494.5 date: Mon Dec 22 15:55:33 2025 + atom: 1 xyz: 2(+) wall time: 237.8 date: Tue Jan 27 11:08:16 2026 NWChem DFT Module @@ -16793,102 +14295,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 494.6 - Time prior to 1st pass: 494.6 + Time after variat. SCF: 237.9 + Time prior to 1st pass: 237.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343310188 -5.19D+01 5.82D-05 4.84D-07 495.6 - 3.81D-05 6.54D-07 - d= 0,ls=0.0,diis 2 -31.9343313627 -3.44D-07 2.30D-05 1.45D-07 496.5 + d= 0,ls=0.0,diis 1 -31.9343320710 -5.19D+01 5.83D-05 4.83D-07 238.4 + 3.81D-05 6.53D-07 + d= 0,ls=0.0,diis 2 -31.9343324145 -3.44D-07 2.30D-05 1.45D-07 238.9 9.23D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343314793 -1.17D-07 1.43D-05 5.44D-08 497.4 - 3.67D-06 4.56D-08 - d= 0,ls=0.0,diis 4 -31.9343315581 -7.88D-08 3.57D-06 2.44D-09 498.3 - 8.23D-07 1.59D-09 - d= 0,ls=0.0,diis 5 -31.9343315618 -3.71D-09 1.09D-06 9.16D-11 499.2 - 2.07D-07 5.06D-11 - - - Total DFT energy = -31.934331561780 - One electron energy = -78.885952060196 - Coulomb energy = 35.353667988595 - Exchange-Corr. energy = -8.392438991099 - Nuclear repulsion energy = 19.990391500920 - - Numeric. integr. density = 15.000001104999 - - Total iterative time = 4.5s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204312 1.835621 2.666254 -0.000003 0.000189 0.000087 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 - - atom: 1 xyz: 2(-) wall time: 501.8 date: Mon Dec 22 15:55:41 2025 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 501.8 - Time prior to 1st pass: 501.9 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308148 -5.19D+01 5.82D-05 4.84D-07 502.8 - 3.81D-05 6.54D-07 - d= 0,ls=0.0,diis 2 -31.9343311592 -3.44D-07 2.30D-05 1.45D-07 503.7 - 9.22D-06 1.25D-07 - d= 0,ls=0.0,diis 3 -31.9343312760 -1.17D-07 1.43D-05 5.44D-08 504.6 + d= 0,ls=0.0,diis 3 -31.9343325312 -1.17D-07 1.43D-05 5.44D-08 239.4 3.67D-06 4.55D-08 - d= 0,ls=0.0,diis 4 -31.9343313549 -7.88D-08 3.55D-06 2.43D-09 505.5 - 8.25D-07 1.58D-09 - d= 0,ls=0.0,diis 5 -31.9343313586 -3.68D-09 1.09D-06 9.12D-11 506.4 - 2.06D-07 5.05D-11 + d= 0,ls=0.0,diis 4 -31.9343326099 -7.87D-08 3.57D-06 2.45D-09 239.9 + 8.24D-07 1.59D-09 + d= 0,ls=0.0,diis 5 -31.9343326136 -3.72D-09 1.09D-06 9.17D-11 240.4 + 2.07D-07 5.07D-11 - Total DFT energy = -31.934331358568 - One electron energy = -78.907495436285 - Coulomb energy = 35.364397438910 - Exchange-Corr. energy = -8.392894455865 - Nuclear repulsion energy = 20.001661094672 + Total DFT energy = -31.934332613632 + One electron energy = -78.886933052630 + Coulomb energy = 35.354145799616 + Exchange-Corr. energy = -8.392447339055 + Nuclear repulsion energy = 19.990901978437 - Numeric. integr. density = 15.000000677734 + Numeric. integr. density = 15.000001110620 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -16905,16 +14342,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.815621 2.666254 0.000006 -0.000199 -0.000103 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.835077 2.667205 -0.000003 0.000187 0.000092 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(+) wall time: 508.9 date: Mon Dec 22 15:55:48 2025 + atom: 1 xyz: 2(-) wall time: 241.7 date: Tue Jan 27 11:08:20 2026 NWChem DFT Module @@ -16923,37 +14360,102 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 509.0 - Time prior to 1st pass: 509.1 + Time after variat. SCF: 241.7 + Time prior to 1st pass: 241.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343310897 -5.19D+01 7.04D-05 5.87D-07 510.0 - 4.98D-05 7.59D-07 - d= 0,ls=0.0,diis 2 -31.9343314796 -3.90D-07 3.20D-05 1.13D-07 510.9 - 8.27D-06 8.33D-08 - d= 0,ls=0.0,diis 3 -31.9343315352 -5.56D-08 1.89D-05 6.76D-08 511.8 - 4.22D-06 4.37D-08 - d= 0,ls=0.0,diis 4 -31.9343316425 -1.07D-07 4.41D-06 2.63D-09 512.6 - 8.50D-07 1.48D-09 - d= 0,ls=0.0,diis 5 -31.9343316470 -4.55D-09 6.53D-07 8.71D-11 513.5 + d= 0,ls=0.0,diis 1 -31.9343318394 -5.19D+01 5.82D-05 4.84D-07 242.3 + 3.81D-05 6.53D-07 + d= 0,ls=0.0,diis 2 -31.9343321834 -3.44D-07 2.30D-05 1.45D-07 242.8 + 9.22D-06 1.25D-07 + d= 0,ls=0.0,diis 3 -31.9343323004 -1.17D-07 1.44D-05 5.44D-08 243.3 + 3.67D-06 4.55D-08 + d= 0,ls=0.0,diis 4 -31.9343323792 -7.88D-08 3.55D-06 2.43D-09 243.7 + 8.26D-07 1.58D-09 + d= 0,ls=0.0,diis 5 -31.9343323829 -3.69D-09 1.09D-06 9.12D-11 244.2 + 2.07D-07 5.05D-11 + + + Total DFT energy = -31.934332382878 + One electron energy = -78.908470356582 + Coulomb energy = 35.364872043003 + Exchange-Corr. energy = -8.392902796269 + Nuclear repulsion energy = 20.002168726971 + + Numeric. integr. density = 15.000000687450 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.815077 2.667205 0.000007 -0.000200 -0.000098 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 1 xyz: 3(+) wall time: 245.5 date: Tue Jan 27 11:08:24 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 245.6 + Time prior to 1st pass: 245.6 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343320778 -5.19D+01 7.04D-05 5.87D-07 246.1 + 4.98D-05 7.58D-07 + d= 0,ls=0.0,diis 2 -31.9343324670 -3.89D-07 3.19D-05 1.13D-07 246.6 + 8.27D-06 8.34D-08 + d= 0,ls=0.0,diis 3 -31.9343325228 -5.58D-08 1.89D-05 6.75D-08 247.1 + 4.21D-06 4.36D-08 + d= 0,ls=0.0,diis 4 -31.9343326300 -1.07D-07 4.40D-06 2.62D-09 247.6 + 8.49D-07 1.48D-09 + d= 0,ls=0.0,diis 5 -31.9343326345 -4.54D-09 6.54D-07 8.72D-11 248.1 1.31D-07 5.22D-11 - Total DFT energy = -31.934331647016 - One electron energy = -78.879847450403 - Coulomb energy = 35.350573792091 - Exchange-Corr. energy = -8.392328515905 - Nuclear repulsion energy = 19.987270527202 + Total DFT energy = -31.934332634507 + One electron energy = -78.880821680382 + Coulomb energy = 35.351048618272 + Exchange-Corr. energy = -8.392336857076 + Nuclear repulsion energy = 19.987777284679 - Numeric. integr. density = 15.000000765272 + Numeric. integr. density = 15.000000773279 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -16970,16 +14472,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.676254 0.000015 0.000090 0.000175 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.677205 0.000015 0.000088 0.000180 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 1 xyz: 3(-) wall time: 516.0 date: Mon Dec 22 15:55:55 2025 + atom: 1 xyz: 3(-) wall time: 249.3 date: Tue Jan 27 11:08:28 2026 NWChem DFT Module @@ -16988,37 +14490,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 516.1 - Time prior to 1st pass: 516.1 + Time after variat. SCF: 249.4 + Time prior to 1st pass: 249.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308344 -5.19D+01 7.08D-05 5.87D-07 517.1 - 4.98D-05 7.59D-07 - d= 0,ls=0.0,diis 2 -31.9343312254 -3.91D-07 3.21D-05 1.13D-07 517.9 + d= 0,ls=0.0,diis 1 -31.9343319226 -5.19D+01 7.08D-05 5.87D-07 250.0 + 4.98D-05 7.58D-07 + d= 0,ls=0.0,diis 2 -31.9343323130 -3.90D-07 3.20D-05 1.13D-07 250.5 8.25D-06 8.30D-08 - d= 0,ls=0.0,diis 3 -31.9343312805 -5.51D-08 1.89D-05 6.73D-08 518.8 - 4.22D-06 4.35D-08 - d= 0,ls=0.0,diis 4 -31.9343313875 -1.07D-07 4.38D-06 2.56D-09 519.7 - 8.51D-07 1.45D-09 - d= 0,ls=0.0,diis 5 -31.9343313919 -4.43D-09 6.60D-07 8.73D-11 520.5 - 1.32D-07 5.22D-11 + d= 0,ls=0.0,diis 3 -31.9343323683 -5.52D-08 1.89D-05 6.72D-08 251.0 + 4.21D-06 4.34D-08 + d= 0,ls=0.0,diis 4 -31.9343324751 -1.07D-07 4.37D-06 2.55D-09 251.4 + 8.50D-07 1.44D-09 + d= 0,ls=0.0,diis 5 -31.9343324795 -4.41D-09 6.61D-07 8.74D-11 251.9 + 1.32D-07 5.23D-11 - Total DFT energy = -31.934331391900 - One electron energy = -78.913608059840 - Coulomb energy = 35.367496648630 - Exchange-Corr. energy = -8.393004742789 - Nuclear repulsion energy = 20.004784762098 + Total DFT energy = -31.934332479546 + One electron energy = -78.914589779698 + Coulomb energy = 35.367974249359 + Exchange-Corr. energy = -8.393013090788 + Nuclear repulsion energy = 20.005296141582 - Numeric. integr. density = 15.000001035659 + Numeric. integr. density = 15.000001043086 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -17035,16 +14537,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.656254 -0.000012 -0.000099 -0.000190 - 2 h -2.587710 0.305488 0.914158 0.000000 0.000000 0.000000 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.657205 -0.000012 -0.000101 -0.000185 + 2 h -2.588101 0.306035 0.914478 0.000000 0.000000 0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(+) wall time: 523.1 date: Mon Dec 22 15:56:02 2025 + atom: 2 xyz: 1(+) wall time: 253.2 date: Tue Jan 27 11:08:32 2026 NWChem DFT Module @@ -17053,37 +14555,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 523.2 - Time prior to 1st pass: 523.2 + Time after variat. SCF: 253.3 + Time prior to 1st pass: 253.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343306386 -5.19D+01 4.21D-05 4.00D-07 524.2 + d= 0,ls=0.0,diis 1 -31.9343317194 -5.19D+01 4.21D-05 4.00D-07 253.8 2.72D-05 3.76D-07 - d= 0,ls=0.0,diis 2 -31.9343309003 -2.62D-07 2.31D-05 1.21D-07 525.0 + d= 0,ls=0.0,diis 2 -31.9343319811 -2.62D-07 2.31D-05 1.21D-07 254.3 7.34D-06 1.02D-07 - d= 0,ls=0.0,diis 3 -31.9343310040 -1.04D-07 1.48D-05 3.62D-08 525.9 + d= 0,ls=0.0,diis 3 -31.9343320848 -1.04D-07 1.48D-05 3.62D-08 254.8 2.57D-06 2.49D-08 - d= 0,ls=0.0,diis 4 -31.9343310555 -5.15D-08 5.02D-06 3.31D-09 526.8 - 6.94D-07 1.09D-09 - d= 0,ls=0.0,diis 5 -31.9343310623 -6.78D-09 6.99D-07 5.20D-11 527.7 + d= 0,ls=0.0,diis 4 -31.9343321363 -5.15D-08 5.02D-06 3.31D-09 255.3 + 6.93D-07 1.09D-09 + d= 0,ls=0.0,diis 5 -31.9343321431 -6.77D-09 6.99D-07 5.19D-11 255.8 1.02D-07 1.45D-11 - Total DFT energy = -31.934331062250 - One electron energy = -78.904608446101 - Coulomb energy = 35.363352912001 - Exchange-Corr. energy = -8.392866051044 - Nuclear repulsion energy = 19.999790522894 + Total DFT energy = -31.934332143062 + One electron energy = -78.905588342659 + Coulomb energy = 35.363830269080 + Exchange-Corr. energy = -8.392874511537 + Nuclear repulsion energy = 20.000300442054 - Numeric. integr. density = 15.000000844553 + Numeric. integr. density = 15.000000849500 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -17100,16 +14602,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000094 -0.000022 -0.000035 - 2 h -2.577710 0.305488 0.914158 0.000273 -0.000055 0.000053 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000094 -0.000024 -0.000030 + 2 h -2.578101 0.306035 0.914478 0.000269 -0.000053 0.000049 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 1(-) wall time: 530.3 date: Mon Dec 22 15:56:09 2025 + atom: 2 xyz: 1(-) wall time: 257.1 date: Tue Jan 27 11:08:36 2026 NWChem DFT Module @@ -17118,37 +14620,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 530.4 - Time prior to 1st pass: 530.4 + Time after variat. SCF: 257.1 + Time prior to 1st pass: 257.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343306615 -5.19D+01 4.19D-05 4.00D-07 531.3 + d= 0,ls=0.0,diis 1 -31.9343316568 -5.19D+01 4.19D-05 4.00D-07 257.7 2.71D-05 3.75D-07 - d= 0,ls=0.0,diis 2 -31.9343309219 -2.60D-07 2.28D-05 1.22D-07 532.2 - 7.36D-06 1.03D-07 - d= 0,ls=0.0,diis 3 -31.9343310269 -1.05D-07 1.45D-05 3.58D-08 533.1 + d= 0,ls=0.0,diis 2 -31.9343319171 -2.60D-07 2.28D-05 1.22D-07 258.2 + 7.37D-06 1.03D-07 + d= 0,ls=0.0,diis 3 -31.9343320222 -1.05D-07 1.45D-05 3.58D-08 258.7 2.56D-06 2.49D-08 - d= 0,ls=0.0,diis 4 -31.9343310776 -5.07D-08 4.97D-06 3.24D-09 534.0 - 6.88D-07 1.07D-09 - d= 0,ls=0.0,diis 5 -31.9343310843 -6.62D-09 7.01D-07 5.14D-11 534.9 + d= 0,ls=0.0,diis 4 -31.9343320729 -5.07D-08 4.97D-06 3.23D-09 259.2 + 6.87D-07 1.07D-09 + d= 0,ls=0.0,diis 5 -31.9343320795 -6.61D-09 7.00D-07 5.13D-11 259.6 1.01D-07 1.40D-11 - Total DFT energy = -31.934331084257 - One electron energy = -78.888848747689 - Coulomb energy = 35.354717780812 - Exchange-Corr. energy = -8.392466711914 - Nuclear repulsion energy = 19.992266594534 + Total DFT energy = -31.934332079515 + One electron energy = -78.889824754936 + Coulomb energy = 35.355192827422 + Exchange-Corr. energy = -8.392474939479 + Nuclear repulsion energy = 19.992774787478 - Numeric. integr. density = 15.000000959704 + Numeric. integr. density = 15.000000970033 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17165,16 +14667,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000095 0.000012 0.000019 - 2 h -2.597710 0.305488 0.914158 -0.000269 0.000049 -0.000041 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000095 0.000011 0.000024 + 2 h -2.598101 0.306035 0.914478 -0.000274 0.000051 -0.000045 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(+) wall time: 537.5 date: Mon Dec 22 15:56:16 2025 + atom: 2 xyz: 2(+) wall time: 260.9 date: Tue Jan 27 11:08:39 2026 NWChem DFT Module @@ -17183,37 +14685,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 537.6 - Time prior to 1st pass: 537.6 + Time after variat. SCF: 261.0 + Time prior to 1st pass: 261.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343306969 -5.19D+01 4.87D-05 4.01D-07 538.5 + d= 0,ls=0.0,diis 1 -31.9343317158 -5.19D+01 4.87D-05 4.01D-07 261.6 2.69D-05 3.28D-07 - d= 0,ls=0.0,diis 2 -31.9343309955 -2.99D-07 3.65D-05 9.17D-08 539.4 - 7.37D-06 5.39D-08 - d= 0,ls=0.0,diis 3 -31.9343310143 -1.88D-08 2.12D-05 6.83D-08 540.3 + d= 0,ls=0.0,diis 2 -31.9343320141 -2.98D-07 3.65D-05 9.17D-08 262.1 + 7.38D-06 5.39D-08 + d= 0,ls=0.0,diis 3 -31.9343320330 -1.88D-08 2.12D-05 6.83D-08 262.6 3.58D-06 4.10D-08 - d= 0,ls=0.0,diis 4 -31.9343311288 -1.15D-07 2.97D-06 1.95D-09 541.2 - 7.80D-07 1.38D-09 - d= 0,ls=0.0,diis 5 -31.9343311318 -2.97D-09 4.86D-07 6.78D-11 542.1 - 1.74D-07 5.22D-11 + d= 0,ls=0.0,diis 4 -31.9343321476 -1.15D-07 2.96D-06 1.95D-09 263.0 + 7.79D-07 1.38D-09 + d= 0,ls=0.0,diis 5 -31.9343321505 -2.96D-09 4.85D-07 6.76D-11 263.5 + 1.73D-07 5.20D-11 - Total DFT energy = -31.934331131776 - One electron energy = -78.897706895350 - Coulomb energy = 35.359412996364 - Exchange-Corr. energy = -8.392723869104 - Nuclear repulsion energy = 19.996686636314 + Total DFT energy = -31.934332150526 + One electron energy = -78.898683093278 + Coulomb energy = 35.359888428841 + Exchange-Corr. energy = -8.392732187145 + Nuclear repulsion energy = 19.997194701056 - Numeric. integr. density = 15.000001243112 + Numeric. integr. density = 15.000001246750 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17230,16 +14732,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000040 -0.000059 -0.000024 - 2 h -2.587710 0.315488 0.914158 -0.000051 0.000263 -0.000051 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000040 -0.000060 -0.000019 + 2 h -2.588101 0.316035 0.914478 -0.000055 0.000265 -0.000055 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 2(-) wall time: 544.8 date: Mon Dec 22 15:56:24 2025 + atom: 2 xyz: 2(-) wall time: 264.8 date: Tue Jan 27 11:08:43 2026 NWChem DFT Module @@ -17248,37 +14750,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 544.9 - Time prior to 1st pass: 544.9 + Time after variat. SCF: 264.9 + Time prior to 1st pass: 264.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343306310 -5.19D+01 4.85D-05 4.01D-07 545.8 + d= 0,ls=0.0,diis 1 -31.9343316883 -5.19D+01 4.85D-05 4.01D-07 265.4 2.69D-05 3.28D-07 - d= 0,ls=0.0,diis 2 -31.9343309293 -2.98D-07 3.67D-05 9.12D-08 546.7 - 7.37D-06 5.37D-08 - d= 0,ls=0.0,diis 3 -31.9343309472 -1.79D-08 2.13D-05 6.84D-08 547.6 + d= 0,ls=0.0,diis 2 -31.9343319864 -2.98D-07 3.66D-05 9.12D-08 265.9 + 7.37D-06 5.36D-08 + d= 0,ls=0.0,diis 3 -31.9343320043 -1.79D-08 2.13D-05 6.84D-08 266.4 3.59D-06 4.10D-08 - d= 0,ls=0.0,diis 4 -31.9343310621 -1.15D-07 2.96D-06 1.92D-09 548.5 + d= 0,ls=0.0,diis 4 -31.9343321192 -1.15D-07 2.95D-06 1.92D-09 266.9 7.76D-07 1.35D-09 - d= 0,ls=0.0,diis 5 -31.9343310650 -2.92D-09 4.85D-07 6.83D-11 549.4 - 1.74D-07 5.30D-11 + d= 0,ls=0.0,diis 5 -31.9343321221 -2.92D-09 4.84D-07 6.81D-11 267.4 + 1.73D-07 5.28D-11 - Total DFT energy = -31.934331064989 - One electron energy = -78.895755878926 - Coulomb energy = 35.358661924062 - Exchange-Corr. energy = -8.392610210678 - Nuclear repulsion energy = 19.995373100554 + Total DFT energy = -31.934332122141 + One electron energy = -78.896735573197 + Coulomb energy = 35.359138882202 + Exchange-Corr. energy = -8.392618577912 + Nuclear repulsion energy = 19.995883146766 - Numeric. integr. density = 15.000000518486 + Numeric. integr. density = 15.000000529164 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17295,16 +14797,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000043 0.000050 0.000009 - 2 h -2.587710 0.295488 0.914158 0.000053 -0.000269 0.000060 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000043 0.000048 0.000014 + 2 h -2.588101 0.296035 0.914478 0.000049 -0.000267 0.000056 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(+) wall time: 552.0 date: Mon Dec 22 15:56:31 2025 + atom: 2 xyz: 3(+) wall time: 268.6 date: Tue Jan 27 11:08:47 2026 NWChem DFT Module @@ -17313,37 +14815,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 552.0 - Time prior to 1st pass: 552.1 + Time after variat. SCF: 268.7 + Time prior to 1st pass: 268.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343311234 -5.19D+01 4.97D-05 2.92D-07 553.0 + d= 0,ls=0.0,diis 1 -31.9343321996 -5.19D+01 4.97D-05 2.92D-07 269.3 2.35D-05 2.69D-07 - d= 0,ls=0.0,diis 2 -31.9343313513 -2.28D-07 3.45D-05 1.02D-07 553.9 + d= 0,ls=0.0,diis 2 -31.9343324276 -2.28D-07 3.45D-05 1.02D-07 269.8 8.15D-06 6.17D-08 - d= 0,ls=0.0,diis 3 -31.9343314121 -6.08D-08 2.06D-05 5.08D-08 554.8 + d= 0,ls=0.0,diis 3 -31.9343324884 -6.09D-08 2.06D-05 5.08D-08 270.2 3.79D-06 3.12D-08 - d= 0,ls=0.0,diis 4 -31.9343314942 -8.20D-08 3.12D-06 2.34D-09 555.7 + d= 0,ls=0.0,diis 4 -31.9343325704 -8.20D-08 3.12D-06 2.34D-09 270.7 6.44D-07 1.61D-09 - d= 0,ls=0.0,diis 5 -31.9343314979 -3.75D-09 4.34D-07 3.42D-11 556.6 + d= 0,ls=0.0,diis 5 -31.9343325742 -3.74D-09 4.33D-07 3.42D-11 271.2 1.32D-07 2.66D-11 - Total DFT energy = -31.934331497915 - One electron energy = -78.894344333001 - Coulomb energy = 35.357838352618 - Exchange-Corr. energy = -8.392580648937 - Nuclear repulsion energy = 19.994755131405 + Total DFT energy = -31.934332574151 + One electron energy = -78.895320567272 + Coulomb energy = 35.358313303772 + Exchange-Corr. energy = -8.392588914637 + Nuclear repulsion energy = 19.995263603986 - Numeric. integr. density = 15.000000983456 + Numeric. integr. density = 15.000000989728 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -17360,16 +14862,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000034 -0.000007 -0.000068 - 2 h -2.587710 0.305488 0.924158 0.000047 -0.000057 0.000181 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000034 -0.000008 -0.000063 + 2 h -2.588101 0.306035 0.924478 0.000043 -0.000055 0.000177 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 2 xyz: 3(-) wall time: 559.2 date: Mon Dec 22 15:56:38 2025 + atom: 2 xyz: 3(-) wall time: 272.5 date: Tue Jan 27 11:08:51 2026 NWChem DFT Module @@ -17378,37 +14880,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 559.3 - Time prior to 1st pass: 559.3 + Time after variat. SCF: 272.6 + Time prior to 1st pass: 272.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343312284 -5.19D+01 4.97D-05 2.92D-07 560.3 + d= 0,ls=0.0,diis 1 -31.9343322270 -5.19D+01 4.97D-05 2.92D-07 273.1 2.35D-05 2.69D-07 - d= 0,ls=0.0,diis 2 -31.9343314568 -2.28D-07 3.47D-05 1.01D-07 561.2 + d= 0,ls=0.0,diis 2 -31.9343324555 -2.28D-07 3.47D-05 1.01D-07 273.6 8.16D-06 6.13D-08 - d= 0,ls=0.0,diis 3 -31.9343315166 -5.98D-08 2.08D-05 5.11D-08 562.1 + d= 0,ls=0.0,diis 3 -31.9343325154 -5.99D-08 2.07D-05 5.11D-08 274.1 3.79D-06 3.13D-08 - d= 0,ls=0.0,diis 4 -31.9343315993 -8.27D-08 3.13D-06 2.36D-09 563.0 - 6.45D-07 1.63D-09 - d= 0,ls=0.0,diis 5 -31.9343316031 -3.78D-09 4.41D-07 3.40D-11 563.9 + d= 0,ls=0.0,diis 4 -31.9343325980 -8.26D-08 3.13D-06 2.36D-09 274.6 + 6.44D-07 1.62D-09 + d= 0,ls=0.0,diis 5 -31.9343326018 -3.77D-09 4.41D-07 3.40D-11 275.1 1.32D-07 2.61D-11 - Total DFT energy = -31.934331603083 - One electron energy = -78.899095787765 - Coulomb energy = 35.360223703271 - Exchange-Corr. energy = -8.392752224628 - Nuclear repulsion energy = 19.997292706038 + Total DFT energy = -31.934332601751 + One electron energy = -78.900075472297 + Coulomb energy = 35.360701158062 + Exchange-Corr. energy = -8.392760647734 + Nuclear repulsion energy = 19.997802360217 - Numeric. integr. density = 15.000000817161 + Numeric. integr. density = 15.000000826530 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17425,16 +14927,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000036 -0.000002 0.000053 - 2 h -2.587710 0.305488 0.904158 -0.000046 0.000054 -0.000170 - 3 h -1.535726 -6.014440 -1.184271 0.000000 0.000000 0.000000 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000036 -0.000004 0.000058 + 2 h -2.588101 0.306035 0.904478 -0.000050 0.000056 -0.000174 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000000 0.000000 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(+) wall time: 566.4 date: Mon Dec 22 15:56:45 2025 + atom: 3 xyz: 1(+) wall time: 276.3 date: Tue Jan 27 11:08:55 2026 NWChem DFT Module @@ -17443,37 +14945,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 566.5 - Time prior to 1st pass: 566.5 + Time after variat. SCF: 276.4 + Time prior to 1st pass: 276.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343130115 -5.19D+01 4.87D-05 3.12D-06 567.5 - 4.96D-05 3.11D-06 - d= 0,ls=0.0,diis 2 -31.9343147849 -1.77D-06 1.47D-05 7.42D-07 568.4 + d= 0,ls=0.0,diis 1 -31.9343139765 -5.19D+01 4.86D-05 3.12D-06 276.9 + 4.95D-05 3.11D-06 + d= 0,ls=0.0,diis 2 -31.9343157501 -1.77D-06 1.47D-05 7.42D-07 277.4 1.38D-05 7.53D-07 - d= 0,ls=0.0,diis 3 -31.9343155311 -7.46D-07 5.21D-06 1.19D-08 569.3 + d= 0,ls=0.0,diis 3 -31.9343164964 -7.46D-07 5.20D-06 1.19D-08 277.9 3.55D-06 1.06D-08 - d= 0,ls=0.0,diis 4 -31.9343155437 -1.25D-08 2.85D-06 1.36D-09 570.1 - 6.32D-07 7.82D-10 - d= 0,ls=0.0,diis 5 -31.9343155457 -2.05D-09 1.12D-06 1.26D-10 571.0 + d= 0,ls=0.0,diis 4 -31.9343165089 -1.25D-08 2.85D-06 1.36D-09 278.4 + 6.31D-07 7.82D-10 + d= 0,ls=0.0,diis 5 -31.9343165110 -2.05D-09 1.12D-06 1.26D-10 278.9 2.09D-07 7.37D-11 - Total DFT energy = -31.934315545705 - One electron energy = -78.904366691710 - Coulomb energy = 35.362669704469 - Exchange-Corr. energy = -8.394096693580 - Nuclear repulsion energy = 20.001478135116 + Total DFT energy = -31.934316510977 + One electron energy = -78.905343976691 + Coulomb energy = 35.363145593967 + Exchange-Corr. energy = -8.394105119710 + Nuclear repulsion energy = 20.001986991457 - Numeric. integr. density = 15.000000929683 + Numeric. integr. density = 15.000000938619 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17490,16 +14992,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000008 - 2 h -2.587710 0.305488 0.914158 -0.000001 0.000004 0.000007 - 3 h -1.525726 -6.014440 -1.184271 0.003402 -0.000459 0.000069 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000005 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000006 0.000003 + 3 h -1.525052 -6.014611 -1.184251 0.003410 -0.000460 0.000069 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 1(-) wall time: 573.6 date: Mon Dec 22 15:56:52 2025 + atom: 3 xyz: 1(-) wall time: 280.1 date: Tue Jan 27 11:08:59 2026 NWChem DFT Module @@ -17508,37 +15010,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 573.7 - Time prior to 1st pass: 573.7 + Time after variat. SCF: 280.2 + Time prior to 1st pass: 280.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343132747 -5.19D+01 4.81D-05 3.04D-06 574.7 - 4.89D-05 3.04D-06 - d= 0,ls=0.0,diis 2 -31.9343150144 -1.74D-06 1.49D-05 7.24D-07 575.6 + d= 0,ls=0.0,diis 1 -31.9343143788 -5.19D+01 4.80D-05 3.04D-06 280.8 + 4.88D-05 3.04D-06 + d= 0,ls=0.0,diis 2 -31.9343161187 -1.74D-06 1.49D-05 7.24D-07 281.2 1.40D-05 7.35D-07 - d= 0,ls=0.0,diis 3 -31.9343157461 -7.32D-07 5.12D-06 1.14D-08 576.4 + d= 0,ls=0.0,diis 3 -31.9343168506 -7.32D-07 5.12D-06 1.14D-08 281.7 3.47D-06 1.01D-08 - d= 0,ls=0.0,diis 4 -31.9343157582 -1.20D-08 2.81D-06 1.32D-09 577.3 - 6.16D-07 7.56D-10 - d= 0,ls=0.0,diis 5 -31.9343157602 -1.99D-09 1.10D-06 1.21D-10 578.2 - 2.00D-07 7.09D-11 + d= 0,ls=0.0,diis 4 -31.9343168626 -1.20D-08 2.81D-06 1.32D-09 282.2 + 6.16D-07 7.57D-10 + d= 0,ls=0.0,diis 5 -31.9343168646 -2.00D-09 1.10D-06 1.21D-10 282.7 + 2.00D-07 7.08D-11 - Total DFT energy = -31.934315760177 - One electron energy = -78.889120263129 - Coulomb energy = 35.355414448816 - Exchange-Corr. energy = -8.391244184171 - Nuclear repulsion energy = 19.990634238306 + Total DFT energy = -31.934316864624 + One electron energy = -78.890098901327 + Coulomb energy = 35.355890974015 + Exchange-Corr. energy = -8.391252446897 + Nuclear repulsion energy = 19.991143509585 - Numeric. integr. density = 15.000000853092 + Numeric. integr. density = 15.000000859681 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17555,16 +15057,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000003 -0.000009 0.000004 - 3 h -1.545726 -6.014440 -1.184271 -0.003311 0.000443 -0.000074 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000007 -0.000000 + 3 h -1.545052 -6.014611 -1.184251 -0.003304 0.000440 -0.000074 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(+) wall time: 580.7 date: Mon Dec 22 15:56:59 2025 + atom: 3 xyz: 2(+) wall time: 284.0 date: Tue Jan 27 11:09:02 2026 NWChem DFT Module @@ -17573,33 +15075,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 580.8 - Time prior to 1st pass: 580.8 + Time after variat. SCF: 284.0 + Time prior to 1st pass: 284.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315332 -5.19D+01 7.58D-05 2.65D-07 581.8 + d= 0,ls=0.0,diis 1 -31.9343325912 -5.19D+01 7.59D-05 2.64D-07 284.6 7.31D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343316931 -1.60D-07 4.94D-06 1.31D-08 582.6 + d= 0,ls=0.0,diis 2 -31.9343327510 -1.60D-07 4.94D-06 1.30D-08 285.1 4.69D-06 1.34D-08 - d= 0,ls=0.0,diis 3 -31.9343317025 -9.32D-09 2.60D-06 3.07D-09 583.5 - 1.60D-06 2.85D-09 + d= 0,ls=0.0,diis 3 -31.9343327603 -9.28D-09 2.60D-06 3.06D-09 285.6 + 1.60D-06 2.84D-09 - Total DFT energy = -31.934331702451 - One electron energy = -78.901448078702 - Coulomb energy = 35.361333997569 - Exchange-Corr. energy = -8.392535031548 - Nuclear repulsion energy = 19.998317410230 + Total DFT energy = -31.934332760272 + One electron energy = -78.902429132152 + Coulomb energy = 35.361811558709 + Exchange-Corr. energy = -8.392543942363 + Nuclear repulsion energy = 19.998828755533 - Numeric. integr. density = 15.000000884251 + Numeric. integr. density = 15.000000891937 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -17616,16 +15118,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000000 -0.000004 0.000004 - 3 h -1.535726 -6.004440 -1.184271 -0.000461 0.000143 0.000012 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000002 0.000001 + 3 h -1.535052 -6.004611 -1.184251 -0.000452 0.000141 0.000012 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 2(-) wall time: 586.0 date: Mon Dec 22 15:57:05 2025 + atom: 3 xyz: 2(-) wall time: 286.8 date: Tue Jan 27 11:09:05 2026 NWChem DFT Module @@ -17634,33 +15136,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 586.1 - Time prior to 1st pass: 586.2 + Time after variat. SCF: 286.9 + Time prior to 1st pass: 286.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316184 -5.19D+01 7.62D-05 2.62D-07 587.1 - 7.35D-05 2.68D-07 - d= 0,ls=0.0,diis 2 -31.9343317770 -1.59D-07 4.82D-06 1.23D-08 588.0 + d= 0,ls=0.0,diis 1 -31.9343326407 -5.19D+01 7.62D-05 2.62D-07 287.5 + 7.35D-05 2.67D-07 + d= 0,ls=0.0,diis 2 -31.9343327991 -1.58D-07 4.81D-06 1.22D-08 287.9 4.56D-06 1.26D-08 - d= 0,ls=0.0,diis 3 -31.9343317856 -8.61D-09 2.57D-06 2.94D-09 588.9 - 1.59D-06 2.73D-09 + d= 0,ls=0.0,diis 3 -31.9343328077 -8.57D-09 2.56D-06 2.92D-09 288.4 + 1.59D-06 2.71D-09 - Total DFT energy = -31.934331785574 - One electron energy = -78.891982891505 - Coulomb energy = 35.356724493579 - Exchange-Corr. energy = -8.392789469887 - Nuclear repulsion energy = 19.993716082240 + Total DFT energy = -31.934332807710 + One electron energy = -78.892957848949 + Coulomb energy = 35.357199469634 + Exchange-Corr. energy = -8.392797272441 + Nuclear repulsion energy = 19.994222844045 - Numeric. integr. density = 15.000000900279 + Numeric. integr. density = 15.000000908125 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -17677,16 +15179,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000001 -0.000001 0.000006 - 3 h -1.535726 -6.024440 -1.184271 0.000428 -0.000128 -0.000020 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 0.000001 0.000003 + 3 h -1.535052 -6.024611 -1.184251 0.000434 -0.000130 -0.000020 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(+) wall time: 591.4 date: Mon Dec 22 15:57:10 2025 + atom: 3 xyz: 3(+) wall time: 289.7 date: Tue Jan 27 11:09:08 2026 NWChem DFT Module @@ -17695,33 +15197,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 591.5 - Time prior to 1st pass: 591.5 + Time after variat. SCF: 289.8 + Time prior to 1st pass: 289.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322368 -5.19D+01 4.19D-05 2.19D-07 592.5 + d= 0,ls=0.0,diis 1 -31.9343332752 -5.19D+01 4.19D-05 2.19D-07 290.3 3.27D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343323553 -1.18D-07 1.96D-06 2.88D-09 593.3 + d= 0,ls=0.0,diis 2 -31.9343333936 -1.18D-07 1.96D-06 2.88D-09 290.8 2.11D-06 3.12D-09 - d= 0,ls=0.0,diis 3 -31.9343323576 -2.33D-09 8.66D-07 7.55D-10 594.2 - 7.36D-07 7.57D-10 + d= 0,ls=0.0,diis 3 -31.9343333959 -2.32D-09 8.62D-07 7.53D-10 291.3 + 7.36D-07 7.56D-10 - Total DFT energy = -31.934332357594 - One electron energy = -78.898502897157 - Coulomb energy = 35.359870495493 - Exchange-Corr. energy = -8.392697042690 - Nuclear repulsion energy = 19.996997086761 + Total DFT energy = -31.934333395905 + One electron energy = -78.899480806586 + Coulomb energy = 35.360346716414 + Exchange-Corr. energy = -8.392705387676 + Nuclear repulsion energy = 19.997506081943 - Numeric. integr. density = 15.000000733619 + Numeric. integr. density = 15.000000742565 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -17738,16 +15240,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000000 -0.000003 0.000005 - 3 h -1.535726 -6.014440 -1.174271 0.000048 0.000020 0.000008 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000004 -0.000001 0.000001 + 3 h -1.535052 -6.014611 -1.174251 0.000055 0.000018 0.000008 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 3 xyz: 3(-) wall time: 596.8 date: Mon Dec 22 15:57:16 2025 + atom: 3 xyz: 3(-) wall time: 292.5 date: Tue Jan 27 11:09:11 2026 NWChem DFT Module @@ -17756,33 +15258,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 596.9 - Time prior to 1st pass: 596.9 + Time after variat. SCF: 292.6 + Time prior to 1st pass: 292.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322506 -5.19D+01 4.20D-05 2.20D-07 597.9 + d= 0,ls=0.0,diis 1 -31.9343332885 -5.19D+01 4.20D-05 2.20D-07 293.2 3.28D-05 2.22D-07 - d= 0,ls=0.0,diis 2 -31.9343323699 -1.19D-07 2.01D-06 3.28D-09 598.8 - 2.17D-06 3.51D-09 - d= 0,ls=0.0,diis 3 -31.9343323725 -2.60D-09 8.75D-07 8.58D-10 599.6 + d= 0,ls=0.0,diis 2 -31.9343334078 -1.19D-07 2.01D-06 3.27D-09 293.6 + 2.17D-06 3.50D-09 + d= 0,ls=0.0,diis 3 -31.9343334104 -2.60D-09 8.76D-07 8.58D-10 294.1 7.48D-07 8.61D-10 - Total DFT energy = -31.934332372540 - One electron energy = -78.894904901360 - Coulomb energy = 35.358178460522 - Exchange-Corr. energy = -8.392627675686 - Nuclear repulsion energy = 19.995021743984 + Total DFT energy = -31.934333410396 + One electron energy = -78.895883022675 + Coulomb energy = 35.358654796694 + Exchange-Corr. energy = -8.392636048310 + Nuclear repulsion energy = 19.995530863894 - Numeric. integr. density = 15.000001050589 + Numeric. integr. density = 15.000001057193 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -17799,16 +15301,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000008 - 2 h -2.587710 0.305488 0.914158 0.000001 -0.000003 0.000006 - 3 h -1.535726 -6.014440 -1.194271 -0.000084 -0.000012 -0.000017 - 4 h 2.551068 -0.400109 1.018352 0.000000 0.000000 0.000000 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.194251 -0.000077 -0.000014 -0.000017 + 4 h 2.550503 -0.400294 1.018468 0.000000 0.000000 0.000000 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(+) wall time: 602.3 date: Mon Dec 22 15:57:21 2025 + atom: 4 xyz: 1(+) wall time: 295.4 date: Tue Jan 27 11:09:14 2026 NWChem DFT Module @@ -17817,37 +15319,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 602.4 - Time prior to 1st pass: 602.4 + Time after variat. SCF: 295.5 + Time prior to 1st pass: 295.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343304732 -5.19D+01 4.54D-05 4.07D-07 603.4 + d= 0,ls=0.0,diis 1 -31.9343315680 -5.19D+01 4.54D-05 4.07D-07 296.0 2.79D-05 3.80D-07 - d= 0,ls=0.0,diis 2 -31.9343307504 -2.77D-07 2.57D-05 1.02D-07 604.2 - 6.98D-06 7.79D-08 - d= 0,ls=0.0,diis 3 -31.9343308161 -6.56D-08 1.65D-05 4.67D-08 605.1 + d= 0,ls=0.0,diis 2 -31.9343318451 -2.77D-07 2.57D-05 1.02D-07 296.5 + 6.98D-06 7.80D-08 + d= 0,ls=0.0,diis 3 -31.9343319108 -6.57D-08 1.65D-05 4.67D-08 297.0 2.80D-06 2.92D-08 - d= 0,ls=0.0,diis 4 -31.9343308879 -7.18D-08 4.77D-06 2.85D-09 606.0 - 6.54D-07 9.67D-10 - d= 0,ls=0.0,diis 5 -31.9343308937 -5.86D-09 8.86D-07 6.99D-11 606.9 - 9.65D-08 1.31D-11 + d= 0,ls=0.0,diis 4 -31.9343319826 -7.18D-08 4.78D-06 2.85D-09 297.5 + 6.53D-07 9.67D-10 + d= 0,ls=0.0,diis 5 -31.9343319884 -5.86D-09 8.84D-07 6.98D-11 298.0 + 9.66D-08 1.31D-11 - Total DFT energy = -31.934330893733 - One electron energy = -78.889509066787 - Coulomb energy = 35.355032949072 - Exchange-Corr. energy = -8.392492777301 - Nuclear repulsion energy = 19.992638001283 + Total DFT energy = -31.934331988440 + One electron energy = -78.890485641146 + Coulomb energy = 35.355508259919 + Exchange-Corr. energy = -8.392501004857 + Nuclear repulsion energy = 19.993146397645 - Numeric. integr. density = 15.000001056279 + Numeric. integr. density = 15.000001060468 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17864,16 +15366,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000077 0.000019 0.000013 - 2 h -2.587710 0.305488 0.914158 -0.000058 0.000027 -0.000010 - 3 h -1.535726 -6.014440 -1.184271 -0.000005 -0.000000 -0.000005 - 4 h 2.561068 -0.400109 1.018352 0.000304 0.000044 -0.000054 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000077 0.000018 0.000018 + 2 h -2.588101 0.306035 0.914478 -0.000063 0.000029 -0.000014 + 3 h -1.535052 -6.014611 -1.184251 0.000002 -0.000002 -0.000005 + 4 h 2.560503 -0.400294 1.018468 0.000298 0.000043 -0.000052 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 1(-) wall time: 609.4 date: Mon Dec 22 15:57:28 2025 + atom: 4 xyz: 1(-) wall time: 299.3 date: Tue Jan 27 11:09:18 2026 NWChem DFT Module @@ -17882,37 +15384,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 609.5 - Time prior to 1st pass: 609.5 + Time after variat. SCF: 299.3 + Time prior to 1st pass: 299.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343305180 -5.19D+01 4.56D-05 4.08D-07 610.5 + d= 0,ls=0.0,diis 1 -31.9343314988 -5.19D+01 4.56D-05 4.08D-07 299.9 2.80D-05 3.81D-07 - d= 0,ls=0.0,diis 2 -31.9343307962 -2.78D-07 2.59D-05 1.02D-07 611.4 + d= 0,ls=0.0,diis 2 -31.9343317769 -2.78D-07 2.60D-05 1.02D-07 300.4 6.97D-06 7.76D-08 - d= 0,ls=0.0,diis 3 -31.9343308612 -6.51D-08 1.67D-05 4.71D-08 612.3 - 2.81D-06 2.92D-08 - d= 0,ls=0.0,diis 4 -31.9343309340 -7.27D-08 4.81D-06 2.91D-09 613.2 - 6.61D-07 9.78D-10 - d= 0,ls=0.0,diis 5 -31.9343309400 -5.98D-09 8.84D-07 7.03D-11 614.0 + d= 0,ls=0.0,diis 3 -31.9343318420 -6.51D-08 1.67D-05 4.71D-08 300.9 + 2.81D-06 2.91D-08 + d= 0,ls=0.0,diis 4 -31.9343319148 -7.27D-08 4.81D-06 2.91D-09 301.3 + 6.60D-07 9.77D-10 + d= 0,ls=0.0,diis 5 -31.9343319207 -5.97D-09 8.83D-07 7.02D-11 301.8 9.67D-08 1.33D-11 - Total DFT energy = -31.934330939951 - One electron energy = -78.903956260811 - Coulomb energy = 35.363042922516 - Exchange-Corr. energy = -8.392840604385 - Nuclear repulsion energy = 19.999423002729 + Total DFT energy = -31.934331920730 + One electron energy = -78.904935584297 + Coulomb energy = 35.363520006608 + Exchange-Corr. energy = -8.392849064619 + Nuclear repulsion energy = 19.999932721578 - Numeric. integr. density = 15.000000746388 + Numeric. integr. density = 15.000000757295 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17929,16 +15431,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000080 -0.000029 -0.000029 - 2 h -2.587710 0.305488 0.914158 0.000060 -0.000032 0.000021 - 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000005 -0.000003 - 4 h 2.541068 -0.400109 1.018352 -0.000301 -0.000045 0.000057 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000080 -0.000030 -0.000024 + 2 h -2.588101 0.306035 0.914478 0.000056 -0.000030 0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000003 -0.000003 + 4 h 2.540503 -0.400294 1.018468 -0.000307 -0.000046 0.000058 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(+) wall time: 616.7 date: Mon Dec 22 15:57:35 2025 + atom: 4 xyz: 2(+) wall time: 303.1 date: Tue Jan 27 11:09:22 2026 NWChem DFT Module @@ -17947,37 +15449,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 616.7 - Time prior to 1st pass: 616.8 + Time after variat. SCF: 303.2 + Time prior to 1st pass: 303.2 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308104 -5.19D+01 4.52D-05 3.93D-07 617.7 + d= 0,ls=0.0,diis 1 -31.9343318615 -5.19D+01 4.52D-05 3.93D-07 303.7 2.60D-05 3.22D-07 - d= 0,ls=0.0,diis 2 -31.9343310936 -2.83D-07 3.34D-05 1.08D-07 618.6 + d= 0,ls=0.0,diis 2 -31.9343321444 -2.83D-07 3.34D-05 1.08D-07 304.2 7.60D-06 7.54D-08 - d= 0,ls=0.0,diis 3 -31.9343311567 -6.31D-08 1.94D-05 5.31D-08 619.5 + d= 0,ls=0.0,diis 3 -31.9343322076 -6.32D-08 1.94D-05 5.31D-08 304.7 3.35D-06 3.53D-08 - d= 0,ls=0.0,diis 4 -31.9343312407 -8.40D-08 3.74D-06 3.00D-09 620.4 - 8.79D-07 2.02D-09 - d= 0,ls=0.0,diis 5 -31.9343312454 -4.68D-09 3.79D-07 4.14D-11 621.3 - 1.55D-07 3.26D-11 + d= 0,ls=0.0,diis 4 -31.9343322916 -8.40D-08 3.73D-06 2.99D-09 305.2 + 8.78D-07 2.01D-09 + d= 0,ls=0.0,diis 5 -31.9343322963 -4.67D-09 3.78D-07 4.13D-11 305.7 + 1.54D-07 3.24D-11 - Total DFT energy = -31.934331245427 - One electron energy = -78.899774734192 - Coulomb energy = 35.360549493220 - Exchange-Corr. energy = -8.392773913267 - Nuclear repulsion energy = 19.997667908814 + Total DFT energy = -31.934332296277 + One electron energy = -78.900752008883 + Coulomb energy = 35.361025454628 + Exchange-Corr. energy = -8.392782242233 + Nuclear repulsion energy = 19.998176500211 - Numeric. integr. density = 15.000001210934 + Numeric. integr. density = 15.000001218925 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -17994,16 +15496,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000050 -0.000077 -0.000029 - 2 h -2.587710 0.305488 0.914158 -0.000005 0.000020 -0.000008 - 3 h -1.535726 -6.014440 -1.184271 -0.000004 -0.000001 -0.000006 - 4 h 2.551068 -0.390109 1.018352 0.000047 0.000239 -0.000039 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000051 -0.000079 -0.000024 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000022 -0.000012 + 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000003 -0.000006 + 4 h 2.550503 -0.390294 1.018468 0.000041 0.000237 -0.000037 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 2(-) wall time: 623.8 date: Mon Dec 22 15:57:43 2025 + atom: 4 xyz: 2(-) wall time: 306.9 date: Tue Jan 27 11:09:25 2026 NWChem DFT Module @@ -18012,37 +15514,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 623.8 - Time prior to 1st pass: 623.9 + Time after variat. SCF: 307.0 + Time prior to 1st pass: 307.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343307882 -5.19D+01 4.49D-05 3.92D-07 624.8 - 2.60D-05 3.22D-07 - d= 0,ls=0.0,diis 2 -31.9343310704 -2.82D-07 3.34D-05 1.08D-07 625.7 + d= 0,ls=0.0,diis 1 -31.9343318140 -5.19D+01 4.50D-05 3.92D-07 307.5 + 2.59D-05 3.22D-07 + d= 0,ls=0.0,diis 2 -31.9343320961 -2.82D-07 3.34D-05 1.08D-07 308.0 7.61D-06 7.55D-08 - d= 0,ls=0.0,diis 3 -31.9343311334 -6.30D-08 1.94D-05 5.30D-08 626.6 + d= 0,ls=0.0,diis 3 -31.9343321591 -6.30D-08 1.93D-05 5.30D-08 308.5 3.35D-06 3.54D-08 - d= 0,ls=0.0,diis 4 -31.9343312174 -8.40D-08 3.73D-06 2.95D-09 627.5 - 8.75D-07 1.98D-09 - d= 0,ls=0.0,diis 5 -31.9343312220 -4.61D-09 3.83D-07 4.14D-11 628.4 - 1.55D-07 3.28D-11 + d= 0,ls=0.0,diis 4 -31.9343322430 -8.39D-08 3.72D-06 2.95D-09 309.0 + 8.74D-07 1.98D-09 + d= 0,ls=0.0,diis 5 -31.9343322476 -4.60D-09 3.81D-07 4.12D-11 309.5 + 1.55D-07 3.27D-11 - Total DFT energy = -31.934331221981 - One electron energy = -78.893681110744 - Coulomb energy = 35.357521085723 - Exchange-Corr. energy = -8.392559660126 - Nuclear repulsion energy = 19.994388463165 + Total DFT energy = -31.934332247605 + One electron energy = -78.894659721262 + Coulomb energy = 35.357997511324 + Exchange-Corr. energy = -8.392568017159 + Nuclear repulsion energy = 19.994897979492 - Numeric. integr. density = 15.000000552167 + Numeric. integr. density = 15.000000559635 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -18059,16 +15561,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000047 0.000068 0.000013 - 2 h -2.587710 0.305488 0.914158 0.000007 -0.000025 0.000019 - 3 h -1.535726 -6.014440 -1.184271 -0.000009 0.000006 -0.000002 - 4 h 2.551068 -0.410109 1.018352 -0.000042 -0.000239 0.000041 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000047 0.000067 0.000018 + 2 h -2.588101 0.306035 0.914478 0.000002 -0.000023 0.000015 + 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000004 -0.000002 + 4 h 2.550503 -0.410294 1.018468 -0.000048 -0.000240 0.000042 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(+) wall time: 631.0 date: Mon Dec 22 15:57:50 2025 + atom: 4 xyz: 3(+) wall time: 310.8 date: Tue Jan 27 11:09:29 2026 NWChem DFT Module @@ -18077,37 +15579,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 631.1 - Time prior to 1st pass: 631.1 + Time after variat. SCF: 310.8 + Time prior to 1st pass: 310.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343311801 -5.19D+01 4.99D-05 2.93D-07 632.0 + d= 0,ls=0.0,diis 1 -31.9343322039 -5.19D+01 5.00D-05 2.93D-07 311.4 2.37D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343314074 -2.27D-07 3.39D-05 1.05D-07 632.9 + d= 0,ls=0.0,diis 2 -31.9343324312 -2.27D-07 3.39D-05 1.05D-07 311.9 8.18D-06 6.51D-08 - d= 0,ls=0.0,diis 3 -31.9343314754 -6.81D-08 2.03D-05 4.85D-08 633.8 + d= 0,ls=0.0,diis 3 -31.9343324993 -6.81D-08 2.03D-05 4.85D-08 312.4 3.75D-06 3.02D-08 - d= 0,ls=0.0,diis 4 -31.9343315529 -7.75D-08 3.28D-06 2.50D-09 634.7 - 6.64D-07 1.71D-09 - d= 0,ls=0.0,diis 5 -31.9343315570 -4.03D-09 4.44D-07 3.29D-11 635.6 - 1.31D-07 2.52D-11 + d= 0,ls=0.0,diis 4 -31.9343325767 -7.75D-08 3.27D-06 2.50D-09 312.9 + 6.63D-07 1.71D-09 + d= 0,ls=0.0,diis 5 -31.9343325808 -4.03D-09 4.43D-07 3.29D-11 313.4 + 1.30D-07 2.52D-11 - Total DFT energy = -31.934331556952 - One electron energy = -78.894037203752 - Coulomb energy = 35.357669055954 - Exchange-Corr. energy = -8.392573068245 - Nuclear repulsion energy = 19.994609659091 + Total DFT energy = -31.934332580765 + One electron energy = -78.895014710617 + Coulomb energy = 35.358144816902 + Exchange-Corr. energy = -8.392581416063 + Nuclear repulsion energy = 19.995118729014 - Numeric. integr. density = 15.000000983250 + Numeric. integr. density = 15.000000993540 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18124,16 +15626,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000033 -0.000015 -0.000066 - 2 h -2.587710 0.305488 0.914158 0.000009 -0.000018 0.000024 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000001 -0.000004 - 4 h 2.551068 -0.400109 1.028352 -0.000052 -0.000039 0.000173 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000034 -0.000017 -0.000061 + 2 h -2.588101 0.306035 0.914478 0.000004 -0.000016 0.000020 + 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.028468 -0.000058 -0.000041 0.000174 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 4 xyz: 3(-) wall time: 638.1 date: Mon Dec 22 15:57:57 2025 + atom: 4 xyz: 3(-) wall time: 314.6 date: Tue Jan 27 11:09:33 2026 NWChem DFT Module @@ -18142,37 +15644,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 638.2 - Time prior to 1st pass: 638.3 + Time after variat. SCF: 314.7 + Time prior to 1st pass: 314.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343312082 -5.19D+01 5.00D-05 2.93D-07 639.2 + d= 0,ls=0.0,diis 1 -31.9343322597 -5.19D+01 5.00D-05 2.93D-07 315.3 2.37D-05 2.70D-07 - d= 0,ls=0.0,diis 2 -31.9343314359 -2.28D-07 3.41D-05 1.04D-07 640.1 - 8.18D-06 6.47D-08 - d= 0,ls=0.0,diis 3 -31.9343315030 -6.70D-08 2.04D-05 4.89D-08 641.0 + d= 0,ls=0.0,diis 2 -31.9343324874 -2.28D-07 3.41D-05 1.04D-07 315.8 + 8.18D-06 6.46D-08 + d= 0,ls=0.0,diis 3 -31.9343325545 -6.70D-08 2.04D-05 4.89D-08 316.3 3.75D-06 3.03D-08 - d= 0,ls=0.0,diis 4 -31.9343315812 -7.82D-08 3.29D-06 2.52D-09 642.0 + d= 0,ls=0.0,diis 4 -31.9343326326 -7.81D-08 3.28D-06 2.52D-09 316.7 6.64D-07 1.72D-09 - d= 0,ls=0.0,diis 5 -31.9343315852 -4.07D-09 4.51D-07 3.26D-11 642.9 + d= 0,ls=0.0,diis 5 -31.9343326367 -4.06D-09 4.49D-07 3.26D-11 317.2 1.30D-07 2.48D-11 - Total DFT energy = -31.934331585241 - One electron energy = -78.899401805563 - Coulomb energy = 35.360392268689 - Exchange-Corr. energy = -8.392759704956 - Nuclear repulsion energy = 19.997437656589 + Total DFT energy = -31.934332636662 + One electron energy = -78.900380217359 + Coulomb energy = 35.360868913448 + Exchange-Corr. energy = -8.392768046300 + Nuclear repulsion energy = 19.997946713549 - Numeric. integr. density = 15.000000816637 + Numeric. integr. density = 15.000000821738 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -18189,16 +15691,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000030 0.000006 0.000051 - 2 h -2.587710 0.305488 0.914158 -0.000007 0.000013 -0.000013 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000004 -0.000004 - 4 h 2.551068 -0.400109 1.008352 0.000058 0.000040 -0.000170 - 5 li 3.983335 1.852779 -1.283642 0.000000 0.000000 0.000000 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000030 0.000004 0.000056 + 2 h -2.588101 0.306035 0.914478 -0.000011 0.000015 -0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000002 -0.000004 + 4 h 2.550503 -0.400294 1.008468 0.000053 0.000039 -0.000169 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000000 0.000000 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 5 xyz: 1(+) wall time: 645.4 date: Mon Dec 22 15:58:04 2025 + atom: 5 xyz: 1(+) wall time: 318.5 date: Tue Jan 27 11:09:37 2026 NWChem DFT Module @@ -18207,102 +15709,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 645.5 - Time prior to 1st pass: 645.5 + Time after variat. SCF: 318.6 + Time prior to 1st pass: 318.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25920906 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343327658 -5.19D+01 4.03D-05 1.91D-07 646.6 + d= 0,ls=0.0,diis 1 -31.9343327252 -5.19D+01 4.10D-05 1.86D-07 319.1 1.47D-05 1.80D-07 - d= 0,ls=0.0,diis 2 -31.9343328890 -1.23D-07 1.90D-05 6.44D-08 647.5 - 5.03D-06 4.70D-08 - d= 0,ls=0.0,diis 3 -31.9343329521 -6.31D-08 9.77D-06 1.68D-08 648.4 - 2.18D-06 1.07D-08 - d= 0,ls=0.0,diis 4 -31.9343329783 -2.61D-08 3.39D-06 1.32D-09 649.3 - 5.09D-07 5.19D-10 - d= 0,ls=0.0,diis 5 -31.9343329808 -2.50D-09 5.06D-07 5.10D-11 650.3 - 1.11D-07 2.46D-11 - - - Total DFT energy = -31.934332980763 - One electron energy = -78.882828941985 - Coulomb energy = 35.352154800248 - Exchange-Corr. energy = -8.392456549000 - Nuclear repulsion energy = 19.988797709975 - - Numeric. integr. density = 15.000000754106 - - Total iterative time = 4.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000030 -0.000012 0.000028 - 2 h -2.587710 0.305488 0.914158 -0.000002 -0.000007 0.000010 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000050 -0.000035 0.000040 - 5 li 3.993335 1.852779 -1.283642 0.000099 0.000057 -0.000080 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 - - atom: 5 xyz: 1(-) wall time: 652.9 date: Mon Dec 22 15:58:12 2025 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 652.9 - Time prior to 1st pass: 653.0 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316641 -5.19D+01 4.10D-05 1.86D-07 653.9 - 1.47D-05 1.80D-07 - d= 0,ls=0.0,diis 2 -31.9343317861 -1.22D-07 1.92D-05 6.43D-08 654.8 - 4.99D-06 4.67D-08 - d= 0,ls=0.0,diis 3 -31.9343318505 -6.44D-08 9.58D-06 1.65D-08 655.7 + d= 0,ls=0.0,diis 2 -31.9343328463 -1.21D-07 1.92D-05 6.45D-08 319.6 + 5.00D-06 4.68D-08 + d= 0,ls=0.0,diis 3 -31.9343329110 -6.47D-08 9.56D-06 1.65D-08 320.1 2.15D-06 1.05D-08 - d= 0,ls=0.0,diis 4 -31.9343318762 -2.57D-08 3.37D-06 1.27D-09 656.6 - 5.03D-07 4.97D-10 - d= 0,ls=0.0,diis 5 -31.9343318786 -2.42D-09 4.98D-07 4.89D-11 657.5 - 1.11D-07 2.39D-11 + d= 0,ls=0.0,diis 4 -31.9343329367 -2.57D-08 3.35D-06 1.27D-09 320.6 + 5.00D-07 4.93D-10 + d= 0,ls=0.0,diis 5 -31.9343329392 -2.42D-09 5.03D-07 4.91D-11 321.1 + 1.11D-07 2.37D-11 - Total DFT energy = -31.934331878595 - One electron energy = -78.910640316996 - Coulomb energy = 35.365926202754 - Exchange-Corr. energy = -8.392881113852 - Nuclear repulsion energy = 20.003263349498 + Total DFT energy = -31.934332939154 + One electron energy = -78.883806567736 + Coulomb energy = 35.352626914748 + Exchange-Corr. energy = -8.392460705625 + Nuclear repulsion energy = 19.989307419459 - Numeric. integr. density = 15.000001042932 + Numeric. integr. density = 15.000000750867 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18319,16 +15756,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000033 0.000004 -0.000043 - 2 h -2.587710 0.305488 0.914158 0.000004 0.000002 0.000000 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000056 0.000034 -0.000038 - 5 li 3.973335 1.852779 -1.283642 -0.000107 -0.000059 0.000099 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000030 -0.000014 0.000033 + 2 h -2.588101 0.306035 0.914478 -0.000007 -0.000005 0.000007 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000036 0.000042 + 5 li 3.992495 1.852125 -1.284648 0.000104 0.000060 -0.000087 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 5 xyz: 2(+) wall time: 660.0 date: Mon Dec 22 15:58:19 2025 + atom: 5 xyz: 1(-) wall time: 322.3 date: Tue Jan 27 11:09:41 2026 NWChem DFT Module @@ -18337,102 +15774,102 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 660.1 - Time prior to 1st pass: 660.2 + Time after variat. SCF: 322.4 + Time prior to 1st pass: 322.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343316398 -5.19D+01 3.17D-05 2.15D-07 661.1 + d= 0,ls=0.0,diis 1 -31.9343327541 -5.19D+01 4.10D-05 1.86D-07 323.0 + 1.47D-05 1.80D-07 + d= 0,ls=0.0,diis 2 -31.9343328758 -1.22D-07 1.91D-05 6.42D-08 323.4 + 4.99D-06 4.67D-08 + d= 0,ls=0.0,diis 3 -31.9343329401 -6.43D-08 9.57D-06 1.65D-08 323.9 + 2.15D-06 1.04D-08 + d= 0,ls=0.0,diis 4 -31.9343329658 -2.57D-08 3.36D-06 1.27D-09 324.5 + 5.01D-07 4.93D-10 + d= 0,ls=0.0,diis 5 -31.9343329682 -2.41D-09 4.96D-07 4.88D-11 325.0 + 1.11D-07 2.38D-11 + + + Total DFT energy = -31.934332968190 + One electron energy = -78.911615826013 + Coulomb energy = 35.366400366391 + Exchange-Corr. energy = -8.392889261097 + Nuclear repulsion energy = 20.003771752529 + + Numeric. integr. density = 15.000001048976 + + Total iterative time = 2.6s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 0.000033 0.000003 -0.000038 + 2 h -2.588101 0.306035 0.914478 -0.000000 0.000004 -0.000004 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000050 0.000033 -0.000037 + 5 li 3.972495 1.852125 -1.284648 -0.000102 -0.000057 0.000093 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 2(+) wall time: 326.2 date: Tue Jan 27 11:09:45 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 326.3 + Time prior to 1st pass: 326.3 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326595 -5.19D+01 3.17D-05 2.14D-07 326.8 2.19D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343317619 -1.22D-07 1.85D-05 7.51D-08 662.0 - 6.10D-06 6.47D-08 - d= 0,ls=0.0,diis 3 -31.9343318280 -6.61D-08 1.00D-05 1.91D-08 662.9 - 2.39D-06 1.45D-08 - d= 0,ls=0.0,diis 4 -31.9343318536 -2.57D-08 3.28D-06 1.78D-09 663.8 - 5.44D-07 8.51D-10 - d= 0,ls=0.0,diis 5 -31.9343318568 -3.11D-09 3.75D-07 2.32D-11 664.7 - 9.68D-08 1.59D-11 - - - Total DFT energy = -31.934331856757 - One electron energy = -78.889831405237 - Coulomb energy = 35.355634452756 - Exchange-Corr. energy = -8.392525155102 - Nuclear repulsion energy = 19.992390250826 - - Numeric. integr. density = 15.000000669523 - - Total iterative time = 4.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.7510 (Exact = 0.7500) - - int_init: cando_txs set to always be F - intd_init: cando_txs set to always be F - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000005 0.000001 -0.000015 - 2 h -2.587710 0.305488 0.914158 0.000007 -0.000007 0.000018 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000003 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000049 -0.000104 0.000078 - 5 li 3.983335 1.862779 -1.283642 0.000054 0.000107 -0.000069 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 - - atom: 5 xyz: 2(-) wall time: 667.3 date: Mon Dec 22 15:58:26 2025 - - - NWChem DFT Module - ----------------- - - - - Caching 1-el integrals - Time after variat. SCF: 667.4 - Time prior to 1st pass: 667.4 - Local filesystem for scratch_dir - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 - Stack Space remaining (MW): 26.21 26212628 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343317081 -5.19D+01 3.18D-05 2.15D-07 668.4 - 2.20D-05 2.21D-07 - d= 0,ls=0.0,diis 2 -31.9343318307 -1.23D-07 1.85D-05 7.51D-08 669.3 + d= 0,ls=0.0,diis 2 -31.9343327815 -1.22D-07 1.84D-05 7.50D-08 327.3 6.09D-06 6.46D-08 - d= 0,ls=0.0,diis 3 -31.9343318966 -6.59D-08 1.02D-05 1.92D-08 670.2 + d= 0,ls=0.0,diis 3 -31.9343328476 -6.60D-08 1.00D-05 1.90D-08 327.8 2.39D-06 1.45D-08 - d= 0,ls=0.0,diis 4 -31.9343319224 -2.58D-08 3.32D-06 1.84D-09 671.1 - 5.50D-07 8.74D-10 - d= 0,ls=0.0,diis 5 -31.9343319256 -3.21D-09 3.73D-07 2.32D-11 672.0 - 9.62D-08 1.59D-11 + d= 0,ls=0.0,diis 4 -31.9343328732 -2.56D-08 3.27D-06 1.78D-09 328.3 + 5.44D-07 8.50D-10 + d= 0,ls=0.0,diis 5 -31.9343328763 -3.10D-09 3.75D-07 2.31D-11 328.8 + 9.64D-08 1.59D-11 - Total DFT energy = -31.934331925598 - One electron energy = -78.903615961970 - Coulomb energy = 35.362431923349 - Exchange-Corr. energy = -8.392808063416 - Nuclear repulsion energy = 19.999660176439 + Total DFT energy = -31.934332876300 + One electron energy = -78.890810849791 + Coulomb energy = 35.356111206791 + Exchange-Corr. energy = -8.392533564284 + Nuclear repulsion energy = 19.992900330985 - Numeric. integr. density = 15.000001122528 + Numeric. integr. density = 15.000000677085 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18449,16 +15886,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000003 -0.000010 0.000000 - 2 h -2.587710 0.305488 0.914158 -0.000006 0.000002 -0.000008 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000056 0.000103 -0.000076 - 5 li 3.983335 1.842779 -1.283642 -0.000064 -0.000109 0.000088 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000005 -0.000000 -0.000010 + 2 h -2.588101 0.306035 0.914478 0.000003 -0.000005 0.000015 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000055 -0.000105 0.000080 + 5 li 3.982495 1.862125 -1.284648 0.000059 0.000109 -0.000075 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(+) wall time: 674.5 date: Mon Dec 22 15:58:33 2025 + atom: 5 xyz: 2(-) wall time: 330.1 date: Tue Jan 27 11:09:49 2026 NWChem DFT Module @@ -18467,37 +15904,102 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 674.6 - Time prior to 1st pass: 674.6 + Time after variat. SCF: 330.1 + Time prior to 1st pass: 330.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315075 -5.19D+01 4.77D-05 2.32D-07 675.6 + d= 0,ls=0.0,diis 1 -31.9343327652 -5.19D+01 3.18D-05 2.15D-07 330.7 + 2.20D-05 2.21D-07 + d= 0,ls=0.0,diis 2 -31.9343328877 -1.22D-07 1.85D-05 7.50D-08 331.2 + 6.09D-06 6.45D-08 + d= 0,ls=0.0,diis 3 -31.9343329535 -6.58D-08 1.02D-05 1.91D-08 331.7 + 2.39D-06 1.45D-08 + d= 0,ls=0.0,diis 4 -31.9343329793 -2.58D-08 3.31D-06 1.84D-09 332.2 + 5.50D-07 8.74D-10 + d= 0,ls=0.0,diis 5 -31.9343329825 -3.21D-09 3.72D-07 2.31D-11 332.6 + 9.58D-08 1.59D-11 + + + Total DFT energy = -31.934332982483 + One electron energy = -78.904592408905 + Coulomb energy = 35.362907559004 + Exchange-Corr. energy = -8.392816340564 + Nuclear repulsion energy = 20.000168207981 + + Numeric. integr. density = 15.000001130219 + + Total iterative time = 2.5s + + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7510 (Exact = 0.7500) + + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000011 0.000005 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000004 -0.000011 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000050 0.000102 -0.000075 + 5 li 3.982495 1.842125 -1.284648 -0.000058 -0.000107 0.000081 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 + + atom: 5 xyz: 3(+) wall time: 333.9 date: Tue Jan 27 11:09:52 2026 + + + NWChem DFT Module + ----------------- + + + + Caching 1-el integrals + Time after variat. SCF: 334.0 + Time prior to 1st pass: 334.0 + Local filesystem for scratch_dir + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.85 25847176 + Stack Space remaining (MW): 26.21 26212628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -31.9343326088 -5.19D+01 4.77D-05 2.31D-07 334.5 2.11D-05 2.43D-07 - d= 0,ls=0.0,diis 2 -31.9343316244 -1.17D-07 2.55D-05 9.65D-08 676.5 - 6.91D-06 7.19D-08 - d= 0,ls=0.0,diis 3 -31.9343317058 -8.14D-08 1.52D-05 2.75D-08 677.3 + d= 0,ls=0.0,diis 2 -31.9343327258 -1.17D-07 2.55D-05 9.65D-08 335.0 + 6.91D-06 7.18D-08 + d= 0,ls=0.0,diis 3 -31.9343328072 -8.14D-08 1.52D-05 2.74D-08 335.5 2.87D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9343317473 -4.15D-08 3.71D-06 2.49D-09 678.2 + d= 0,ls=0.0,diis 4 -31.9343328485 -4.14D-08 3.71D-06 2.49D-09 336.0 6.93D-07 1.33D-09 - d= 0,ls=0.0,diis 5 -31.9343317517 -4.41D-09 4.48D-07 3.38D-11 679.1 + d= 0,ls=0.0,diis 5 -31.9343328529 -4.41D-09 4.49D-07 3.37D-11 336.5 1.18D-07 2.67D-11 - Total DFT energy = -31.934331751703 - One electron energy = -78.905252675206 - Coulomb energy = 35.363296986735 - Exchange-Corr. energy = -8.392864969219 - Nuclear repulsion energy = 20.000488905987 + Total DFT energy = -31.934332852950 + One electron energy = -78.906233256468 + Coulomb energy = 35.363774554717 + Exchange-Corr. energy = -8.392873314301 + Nuclear repulsion energy = 20.000999163102 - Numeric. integr. density = 15.000000988212 + Numeric. integr. density = 15.000000991243 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -18514,16 +16016,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000044 -0.000011 -0.000035 - 2 h -2.587710 0.305488 0.914158 -0.000004 0.000011 0.000015 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000058 0.000077 -0.000093 - 5 li 3.983335 1.852779 -1.273642 -0.000095 -0.000079 0.000138 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000044 -0.000013 -0.000030 + 2 h -2.588101 0.306035 0.914478 -0.000008 0.000013 0.000011 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000052 0.000076 -0.000092 + 5 li 3.982495 1.852125 -1.274648 -0.000090 -0.000077 0.000131 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 5 xyz: 3(-) wall time: 681.6 date: Mon Dec 22 15:58:40 2025 + atom: 5 xyz: 3(-) wall time: 337.8 date: Tue Jan 27 11:09:56 2026 NWChem DFT Module @@ -18532,37 +16034,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 681.6 - Time prior to 1st pass: 681.7 + Time after variat. SCF: 337.8 + Time prior to 1st pass: 337.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315842 -5.19D+01 4.77D-05 2.31D-07 682.6 - 2.11D-05 2.43D-07 - d= 0,ls=0.0,diis 2 -31.9343317008 -1.17D-07 2.54D-05 9.65D-08 683.5 + d= 0,ls=0.0,diis 1 -31.9343325592 -5.19D+01 4.77D-05 2.31D-07 338.4 + 2.11D-05 2.42D-07 + d= 0,ls=0.0,diis 2 -31.9343326758 -1.17D-07 2.53D-05 9.65D-08 338.9 6.90D-06 7.18D-08 - d= 0,ls=0.0,diis 3 -31.9343317825 -8.17D-08 1.50D-05 2.73D-08 684.4 + d= 0,ls=0.0,diis 3 -31.9343327575 -8.17D-08 1.50D-05 2.73D-08 339.3 2.87D-06 1.84D-08 - d= 0,ls=0.0,diis 4 -31.9343318237 -4.12D-08 3.65D-06 2.43D-09 685.3 - 6.90D-07 1.31D-09 - d= 0,ls=0.0,diis 5 -31.9343318280 -4.30D-09 4.56D-07 3.40D-11 686.2 - 1.18D-07 2.68D-11 + d= 0,ls=0.0,diis 4 -31.9343327986 -4.11D-08 3.65D-06 2.43D-09 339.9 + 6.89D-07 1.31D-09 + d= 0,ls=0.0,diis 5 -31.9343328029 -4.30D-09 4.56D-07 3.40D-11 340.3 + 1.17D-07 2.68D-11 - Total DFT energy = -31.934331827960 - One electron energy = -78.888199542383 - Coulomb energy = 35.354771933643 - Exchange-Corr. energy = -8.392468518288 - Nuclear repulsion energy = 19.991564299068 + Total DFT energy = -31.934332802915 + One electron energy = -78.889174895997 + Coulomb energy = 35.355246790654 + Exchange-Corr. energy = -8.392476865126 + Nuclear repulsion energy = 19.992072167554 - Numeric. integr. density = 15.000000812462 + Numeric. integr. density = 15.000000825227 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18579,16 +16081,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000041 0.000003 0.000020 - 2 h -2.587710 0.305488 0.914158 0.000005 -0.000016 -0.000004 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000003 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000051 -0.000077 0.000096 - 5 li 3.983335 1.852779 -1.293642 0.000085 0.000077 -0.000119 - 6 li -0.325319 -2.397065 0.195592 0.000000 0.000000 0.000000 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000041 0.000001 0.000025 + 2 h -2.588101 0.306035 0.914478 0.000001 -0.000014 -0.000008 + 3 h -1.535052 -6.014611 -1.184251 -0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000056 -0.000078 0.000097 + 5 li 3.982495 1.852125 -1.294648 0.000090 0.000079 -0.000125 + 6 li -0.326043 -2.396780 0.195530 0.000000 0.000000 0.000000 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(+) wall time: 688.8 date: Mon Dec 22 15:58:48 2025 + atom: 6 xyz: 1(+) wall time: 341.6 date: Tue Jan 27 11:10:00 2026 NWChem DFT Module @@ -18597,37 +16099,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 688.9 - Time prior to 1st pass: 688.9 + Time after variat. SCF: 341.7 + Time prior to 1st pass: 341.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308165 -5.19D+01 5.94D-05 6.69D-07 689.8 + d= 0,ls=0.0,diis 1 -31.9343318347 -5.19D+01 5.94D-05 6.69D-07 342.2 4.76D-05 6.46D-07 - d= 0,ls=0.0,diis 2 -31.9343312107 -3.94D-07 3.21D-05 1.62D-07 690.7 + d= 0,ls=0.0,diis 2 -31.9343322288 -3.94D-07 3.21D-05 1.62D-07 342.7 9.55D-06 1.34D-07 - d= 0,ls=0.0,diis 3 -31.9343313062 -9.55D-08 2.14D-05 8.22D-08 691.6 + d= 0,ls=0.0,diis 3 -31.9343323243 -9.55D-08 2.14D-05 8.22D-08 343.2 3.87D-06 5.21D-08 - d= 0,ls=0.0,diis 4 -31.9343314333 -1.27D-07 5.62D-06 3.73D-09 692.5 - 8.25D-07 1.11D-09 - d= 0,ls=0.0,diis 5 -31.9343314411 -7.79D-09 1.06D-06 1.18D-10 693.4 - 2.43D-07 2.49D-11 + d= 0,ls=0.0,diis 4 -31.9343324515 -1.27D-07 5.63D-06 3.73D-09 343.7 + 8.24D-07 1.10D-09 + d= 0,ls=0.0,diis 5 -31.9343324592 -7.78D-09 1.06D-06 1.18D-10 344.1 + 2.43D-07 2.50D-11 - Total DFT energy = -31.934331441127 - One electron energy = -78.898425095989 - Coulomb energy = 35.359907278839 - Exchange-Corr. energy = -8.392705777003 - Nuclear repulsion energy = 19.996892153025 + Total DFT energy = -31.934332459234 + One electron energy = -78.899408577813 + Coulomb energy = 35.360386170526 + Exchange-Corr. energy = -8.392714215517 + Nuclear repulsion energy = 19.997404163570 - Numeric. integr. density = 15.000000834333 + Numeric. integr. density = 15.000000842924 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18644,16 +16146,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000016 -0.000015 -0.000014 - 2 h -2.587710 0.305488 0.914158 -0.000080 0.000051 0.000018 - 3 h -1.535726 -6.014440 -1.184271 -0.000013 -0.000019 -0.000013 - 4 h 2.551068 -0.400109 1.018352 -0.000104 -0.000054 -0.000020 - 5 li 3.983335 1.852779 -1.283642 -0.000015 -0.000019 0.000010 - 6 li -0.315319 -2.397065 0.195592 0.000197 0.000022 0.000016 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000016 -0.000017 -0.000009 + 2 h -2.588101 0.306035 0.914478 -0.000085 0.000053 0.000014 + 3 h -1.535052 -6.014611 -1.184251 -0.000006 -0.000021 -0.000012 + 4 h 2.550503 -0.400294 1.018468 -0.000110 -0.000056 -0.000018 + 5 li 3.982495 1.852125 -1.284648 -0.000010 -0.000018 0.000003 + 6 li -0.316043 -2.396780 0.195530 0.000200 0.000025 0.000018 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 1(-) wall time: 695.9 date: Mon Dec 22 15:58:55 2025 + atom: 6 xyz: 1(-) wall time: 345.4 date: Tue Jan 27 11:10:04 2026 NWChem DFT Module @@ -18662,37 +16164,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 696.0 - Time prior to 1st pass: 696.0 + Time after variat. SCF: 345.5 + Time prior to 1st pass: 345.5 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343308392 -5.19D+01 5.94D-05 6.68D-07 697.0 + d= 0,ls=0.0,diis 1 -31.9343318964 -5.19D+01 5.94D-05 6.68D-07 346.0 4.76D-05 6.45D-07 - d= 0,ls=0.0,diis 2 -31.9343312329 -3.94D-07 3.21D-05 1.62D-07 697.9 - 9.55D-06 1.34D-07 - d= 0,ls=0.0,diis 3 -31.9343313281 -9.52D-08 2.14D-05 8.23D-08 698.8 + d= 0,ls=0.0,diis 2 -31.9343322900 -3.94D-07 3.21D-05 1.62D-07 346.5 + 9.54D-06 1.34D-07 + d= 0,ls=0.0,diis 3 -31.9343323853 -9.52D-08 2.14D-05 8.23D-08 347.0 3.87D-06 5.21D-08 - d= 0,ls=0.0,diis 4 -31.9343314554 -1.27D-07 5.61D-06 3.72D-09 699.7 - 8.24D-07 1.10D-09 - d= 0,ls=0.0,diis 5 -31.9343314631 -7.76D-09 1.06D-06 1.18D-10 700.5 + d= 0,ls=0.0,diis 4 -31.9343325125 -1.27D-07 5.62D-06 3.72D-09 347.5 + 8.23D-07 1.10D-09 + d= 0,ls=0.0,diis 5 -31.9343325203 -7.75D-09 1.06D-06 1.18D-10 347.9 2.44D-07 2.52D-11 - Total DFT energy = -31.934331463133 - One electron energy = -78.895014976580 - Coulomb energy = 35.358155719298 - Exchange-Corr. energy = -8.392627430217 - Nuclear repulsion energy = 19.995155224366 + Total DFT energy = -31.934332520274 + One electron energy = -78.895987388908 + Coulomb energy = 35.358629222446 + Exchange-Corr. energy = -8.392635679534 + Nuclear repulsion energy = 19.995661325722 - Numeric. integr. density = 15.000000954088 + Numeric. integr. density = 15.000000960474 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18709,16 +16211,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000013 0.000007 -0.000000 - 2 h -2.587710 0.305488 0.914158 0.000082 -0.000057 -0.000007 - 3 h -1.535726 -6.014440 -1.184271 -0.000000 0.000024 0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000108 0.000052 0.000022 - 5 li 3.983335 1.852779 -1.283642 0.000007 0.000019 0.000008 - 6 li -0.335319 -2.397065 0.195592 -0.000194 -0.000015 -0.000020 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000013 0.000005 0.000005 + 2 h -2.588101 0.306035 0.914478 0.000078 -0.000055 -0.000011 + 3 h -1.535052 -6.014611 -1.184251 0.000007 0.000022 0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000102 0.000050 0.000024 + 5 li 3.982495 1.852125 -1.284648 0.000012 0.000020 0.000001 + 6 li -0.336043 -2.396780 0.195530 -0.000192 -0.000012 -0.000018 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(+) wall time: 703.1 date: Mon Dec 22 15:59:02 2025 + atom: 6 xyz: 2(+) wall time: 349.2 date: Tue Jan 27 11:10:08 2026 NWChem DFT Module @@ -18727,37 +16229,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 703.2 - Time prior to 1st pass: 703.2 + Time after variat. SCF: 349.3 + Time prior to 1st pass: 349.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343297524 -5.19D+01 7.61D-05 8.52D-07 704.2 - 6.00D-05 9.47D-07 - d= 0,ls=0.0,diis 2 -31.9343304320 -6.80D-07 2.19D-05 1.88D-07 705.0 + d= 0,ls=0.0,diis 1 -31.9343307619 -5.19D+01 7.61D-05 8.52D-07 349.9 + 6.00D-05 9.46D-07 + d= 0,ls=0.0,diis 2 -31.9343314414 -6.80D-07 2.19D-05 1.88D-07 350.3 1.18D-05 1.66D-07 - d= 0,ls=0.0,diis 3 -31.9343305850 -1.53D-07 1.55D-05 6.75D-08 705.9 + d= 0,ls=0.0,diis 3 -31.9343315943 -1.53D-07 1.55D-05 6.75D-08 350.8 4.83D-06 5.26D-08 - d= 0,ls=0.0,diis 4 -31.9343306791 -9.41D-08 6.13D-06 3.01D-09 706.8 - 9.21D-07 1.48D-09 - d= 0,ls=0.0,diis 5 -31.9343306839 -4.88D-09 1.25D-06 3.48D-10 707.6 + d= 0,ls=0.0,diis 4 -31.9343316884 -9.41D-08 6.13D-06 3.00D-09 351.3 + 9.20D-07 1.47D-09 + d= 0,ls=0.0,diis 5 -31.9343316933 -4.88D-09 1.25D-06 3.48D-10 351.8 2.89D-07 2.06D-10 - Total DFT energy = -31.934330683933 - One electron energy = -78.909333060106 - Coulomb energy = 35.365510166311 - Exchange-Corr. energy = -8.392962141882 - Nuclear repulsion energy = 20.002454351743 + Total DFT energy = -31.934331693267 + One electron energy = -78.910311088646 + Coulomb energy = 35.365986396126 + Exchange-Corr. energy = -8.392970411221 + Nuclear repulsion energy = 20.002963410475 - Numeric. integr. density = 15.000000472801 + Numeric. integr. density = 15.000000479907 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -18774,16 +16276,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000010 -0.000079 -0.000060 - 2 h -2.587710 0.305488 0.914158 0.000040 -0.000107 -0.000021 - 3 h -1.535726 -6.014440 -1.184271 -0.000005 -0.000035 -0.000016 - 4 h 2.551068 -0.400109 1.018352 -0.000034 -0.000079 -0.000021 - 5 li 3.983335 1.852779 -1.283642 -0.000014 -0.000003 0.000013 - 6 li -0.325319 -2.387065 0.195592 0.000020 0.000350 0.000117 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000010 -0.000081 -0.000055 + 2 h -2.588101 0.306035 0.914478 0.000036 -0.000105 -0.000025 + 3 h -1.535052 -6.014611 -1.184251 0.000003 -0.000037 -0.000016 + 4 h 2.550503 -0.400294 1.018468 -0.000040 -0.000080 -0.000020 + 5 li 3.982495 1.852125 -1.284648 -0.000009 -0.000001 0.000007 + 6 li -0.326043 -2.386780 0.195530 0.000022 0.000353 0.000119 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 2(-) wall time: 710.2 date: Mon Dec 22 15:59:09 2025 + atom: 6 xyz: 2(-) wall time: 353.1 date: Tue Jan 27 11:10:12 2026 NWChem DFT Module @@ -18792,37 +16294,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 710.2 - Time prior to 1st pass: 710.3 + Time after variat. SCF: 353.1 + Time prior to 1st pass: 353.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343297733 -5.19D+01 7.58D-05 8.52D-07 711.2 + d= 0,ls=0.0,diis 1 -31.9343308389 -5.19D+01 7.59D-05 8.52D-07 353.7 5.99D-05 9.47D-07 - d= 0,ls=0.0,diis 2 -31.9343304506 -6.77D-07 2.19D-05 1.89D-07 712.1 + d= 0,ls=0.0,diis 2 -31.9343315161 -6.77D-07 2.19D-05 1.89D-07 354.2 1.18D-05 1.66D-07 - d= 0,ls=0.0,diis 3 -31.9343306036 -1.53D-07 1.55D-05 6.79D-08 713.0 + d= 0,ls=0.0,diis 3 -31.9343316691 -1.53D-07 1.55D-05 6.80D-08 354.7 4.85D-06 5.30D-08 - d= 0,ls=0.0,diis 4 -31.9343306984 -9.47D-08 6.14D-06 3.05D-09 713.9 - 9.21D-07 1.50D-09 - d= 0,ls=0.0,diis 5 -31.9343307033 -4.95D-09 1.25D-06 3.52D-10 714.9 + d= 0,ls=0.0,diis 4 -31.9343317639 -9.48D-08 6.13D-06 3.05D-09 355.1 + 9.20D-07 1.50D-09 + d= 0,ls=0.0,diis 5 -31.9343317688 -4.95D-09 1.25D-06 3.52D-10 355.6 2.88D-07 2.09D-10 - Total DFT energy = -31.934330703326 - One electron energy = -78.884178847849 - Coulomb energy = 35.352587503102 - Exchange-Corr. energy = -8.392372359956 - Nuclear repulsion energy = 19.989633001376 + Total DFT energy = -31.934331768819 + One electron energy = -78.885156685672 + Coulomb energy = 35.353063632655 + Exchange-Corr. energy = -8.392380774867 + Nuclear repulsion energy = 19.990142059065 - Numeric. integr. density = 15.000001295638 + Numeric. integr. density = 15.000001302542 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -18839,16 +16341,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000013 0.000070 0.000045 - 2 h -2.587710 0.305488 0.914158 -0.000037 0.000101 0.000031 - 3 h -1.535726 -6.014440 -1.184271 -0.000009 0.000040 0.000008 - 4 h 2.551068 -0.400109 1.018352 0.000039 0.000078 0.000024 - 5 li 3.983335 1.852779 -1.283642 0.000006 0.000002 0.000005 - 6 li -0.325319 -2.407065 0.195592 -0.000018 -0.000345 -0.000121 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000013 0.000069 0.000050 + 2 h -2.588101 0.306035 0.914478 -0.000041 0.000103 0.000027 + 3 h -1.535052 -6.014611 -1.184251 -0.000002 0.000039 0.000009 + 4 h 2.550503 -0.400294 1.018468 0.000034 0.000076 0.000026 + 5 li 3.982495 1.852125 -1.284648 0.000011 0.000004 -0.000002 + 6 li -0.326043 -2.406780 0.195530 -0.000016 -0.000343 -0.000119 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(+) wall time: 717.5 date: Mon Dec 22 15:59:16 2025 + atom: 6 xyz: 3(+) wall time: 356.9 date: Tue Jan 27 11:10:15 2026 NWChem DFT Module @@ -18857,37 +16359,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 717.5 - Time prior to 1st pass: 717.6 + Time after variat. SCF: 357.0 + Time prior to 1st pass: 357.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343312975 -5.19D+01 6.24D-05 4.52D-07 718.5 - 4.34D-05 5.10D-07 - d= 0,ls=0.0,diis 2 -31.9343316463 -3.49D-07 4.10D-05 1.11D-07 719.4 + d= 0,ls=0.0,diis 1 -31.9343323171 -5.19D+01 6.24D-05 4.52D-07 357.5 + 4.34D-05 5.09D-07 + d= 0,ls=0.0,diis 2 -31.9343326660 -3.49D-07 4.09D-05 1.12D-07 358.0 9.85D-06 6.82D-08 - d= 0,ls=0.0,diis 3 -31.9343316556 -9.24D-09 2.63D-05 9.71D-08 720.3 + d= 0,ls=0.0,diis 3 -31.9343326754 -9.36D-09 2.63D-05 9.71D-08 358.5 4.78D-06 5.75D-08 - d= 0,ls=0.0,diis 4 -31.9343318178 -1.62D-07 2.73D-06 1.51D-09 721.2 + d= 0,ls=0.0,diis 4 -31.9343328374 -1.62D-07 2.73D-06 1.51D-09 359.0 5.29D-07 1.09D-09 - d= 0,ls=0.0,diis 5 -31.9343318200 -2.26D-09 4.34D-07 4.54D-11 722.1 - 1.40D-07 3.91D-11 + d= 0,ls=0.0,diis 5 -31.9343328397 -2.26D-09 4.36D-07 4.55D-11 359.5 + 1.40D-07 3.92D-11 - Total DFT energy = -31.934331820034 - One electron energy = -78.897723674202 - Coulomb energy = 35.359646510611 - Exchange-Corr. energy = -8.392745915767 - Nuclear repulsion energy = 19.996491259325 + Total DFT energy = -31.934332839706 + One electron energy = -78.898702557593 + Coulomb energy = 35.360123246266 + Exchange-Corr. energy = -8.392754308929 + Nuclear repulsion energy = 19.997000780549 - Numeric. integr. density = 15.000001005742 + Numeric. integr. density = 15.000001012791 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18904,16 +16406,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000009 -0.000084 -0.000013 - 2 h -2.587710 0.305488 0.914158 0.000007 -0.000016 -0.000039 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 -0.000011 -0.000011 - 4 h 2.551068 -0.400109 1.018352 -0.000009 -0.000014 -0.000044 - 5 li 3.983335 1.852779 -1.283642 0.000004 0.000005 0.000007 - 6 li -0.325319 -2.397065 0.205592 0.000019 0.000121 0.000113 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000009 -0.000086 -0.000008 + 2 h -2.588101 0.306035 0.914478 0.000003 -0.000014 -0.000043 + 3 h -1.535052 -6.014611 -1.184251 0.000001 -0.000013 -0.000011 + 4 h 2.550503 -0.400294 1.018468 -0.000015 -0.000015 -0.000042 + 5 li 3.982495 1.852125 -1.284648 0.000009 0.000007 0.000000 + 6 li -0.326043 -2.396780 0.205530 0.000021 0.000124 0.000114 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 6 xyz: 3(-) wall time: 724.6 date: Mon Dec 22 15:59:23 2025 + atom: 6 xyz: 3(-) wall time: 360.7 date: Tue Jan 27 11:10:19 2026 NWChem DFT Module @@ -18922,37 +16424,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 724.6 - Time prior to 1st pass: 724.7 + Time after variat. SCF: 360.8 + Time prior to 1st pass: 360.8 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343313673 -5.19D+01 6.27D-05 4.52D-07 725.6 + d= 0,ls=0.0,diis 1 -31.9343324229 -5.19D+01 6.27D-05 4.52D-07 361.3 4.35D-05 5.10D-07 - d= 0,ls=0.0,diis 2 -31.9343317141 -3.47D-07 4.12D-05 1.13D-07 726.5 - 9.86D-06 6.92D-08 - d= 0,ls=0.0,diis 3 -31.9343317243 -1.02D-08 2.64D-05 9.84D-08 727.4 + d= 0,ls=0.0,diis 2 -31.9343327697 -3.47D-07 4.11D-05 1.14D-07 361.8 + 9.86D-06 6.93D-08 + d= 0,ls=0.0,diis 3 -31.9343327801 -1.04D-08 2.64D-05 9.84D-08 362.3 4.77D-06 5.83D-08 - d= 0,ls=0.0,diis 4 -31.9343318886 -1.64D-07 2.76D-06 1.52D-09 728.3 + d= 0,ls=0.0,diis 4 -31.9343329442 -1.64D-07 2.76D-06 1.52D-09 362.8 5.35D-07 1.11D-09 - d= 0,ls=0.0,diis 5 -31.9343318908 -2.29D-09 4.27D-07 4.63D-11 729.2 + d= 0,ls=0.0,diis 5 -31.9343329465 -2.29D-09 4.28D-07 4.64D-11 363.3 1.43D-07 4.02D-11 - Total DFT energy = -31.934331890845 - One electron energy = -78.895683310733 - Coulomb energy = 35.358398307679 - Exchange-Corr. energy = -8.392585589821 - Nuclear repulsion energy = 19.995538702030 + Total DFT energy = -31.934332946517 + One electron energy = -78.896660337263 + Coulomb energy = 35.358873973497 + Exchange-Corr. energy = -8.392593885053 + Nuclear repulsion energy = 19.996047302302 - Numeric. integr. density = 15.000000779132 + Numeric. integr. density = 15.000000787611 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -18969,16 +16471,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000012 0.000075 -0.000001 - 2 h -2.587710 0.305488 0.914158 -0.000005 0.000011 0.000050 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000016 0.000003 - 4 h 2.551068 -0.400109 1.018352 0.000015 0.000013 0.000047 - 5 li 3.983335 1.852779 -1.283642 -0.000013 -0.000006 0.000011 - 6 li -0.325319 -2.397065 0.185592 -0.000017 -0.000117 -0.000117 - 7 li -3.267818 2.848280 -1.430991 0.000000 0.000000 0.000000 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000012 0.000074 0.000004 + 2 h -2.588101 0.306035 0.914478 -0.000010 0.000013 0.000046 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000014 0.000003 + 4 h 2.550503 -0.400294 1.018468 0.000009 0.000011 0.000048 + 5 li 3.982495 1.852125 -1.284648 -0.000008 -0.000004 0.000004 + 6 li -0.326043 -2.396780 0.185530 -0.000015 -0.000114 -0.000115 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000000 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(+) wall time: 731.8 date: Mon Dec 22 15:59:31 2025 + atom: 7 xyz: 1(+) wall time: 364.5 date: Tue Jan 27 11:10:23 2026 NWChem DFT Module @@ -18987,37 +16489,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 731.9 - Time prior to 1st pass: 731.9 + Time after variat. SCF: 364.6 + Time prior to 1st pass: 364.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343319136 -5.19D+01 4.35D-05 1.52D-07 732.9 + d= 0,ls=0.0,diis 1 -31.9343329304 -5.19D+01 4.35D-05 1.52D-07 365.2 1.35D-05 1.42D-07 - d= 0,ls=0.0,diis 2 -31.9343320367 -1.23D-07 2.08D-05 4.09D-08 733.8 - 3.77D-06 2.74D-08 - d= 0,ls=0.0,diis 3 -31.9343320716 -3.49D-08 1.02D-05 1.55D-08 734.6 + d= 0,ls=0.0,diis 2 -31.9343330533 -1.23D-07 2.07D-05 4.08D-08 365.6 + 3.77D-06 2.73D-08 + d= 0,ls=0.0,diis 3 -31.9343330881 -3.48D-08 1.02D-05 1.55D-08 366.1 1.97D-06 8.89D-09 - d= 0,ls=0.0,diis 4 -31.9343320976 -2.60D-08 3.06D-06 1.19D-09 735.5 - 5.28D-07 5.91D-10 - d= 0,ls=0.0,diis 5 -31.9343320997 -2.09D-09 4.52D-07 3.92D-11 736.4 - 1.04D-07 2.00D-11 + d= 0,ls=0.0,diis 4 -31.9343331141 -2.61D-08 3.05D-06 1.19D-09 366.6 + 5.26D-07 5.87D-10 + d= 0,ls=0.0,diis 5 -31.9343331162 -2.08D-09 4.50D-07 3.90D-11 367.1 + 1.03D-07 1.99D-11 - Total DFT energy = -31.934332099723 - One electron energy = -78.907917372849 - Coulomb energy = 35.364583747804 - Exchange-Corr. energy = -8.392827492295 - Nuclear repulsion energy = 20.001829017617 + Total DFT energy = -31.934333116215 + One electron energy = -78.908890967585 + Coulomb energy = 35.365056850816 + Exchange-Corr. energy = -8.392835595956 + Nuclear repulsion energy = 20.002336596510 - Numeric. integr. density = 15.000000971979 + Numeric. integr. density = 15.000000982327 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -19034,16 +16536,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000024 0.000013 -0.000044 - 2 h -2.587710 0.305488 0.914158 -0.000031 0.000008 -0.000009 - 3 h -1.535726 -6.014440 -1.184271 -0.000005 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000001 0.000003 -0.000000 - 5 li 3.983335 1.852779 -1.283642 -0.000009 0.000002 0.000006 - 6 li -0.325319 -2.397065 0.195592 -0.000001 0.000013 -0.000009 - 7 li -3.257818 2.848280 -1.430991 0.000066 -0.000041 0.000065 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000023 0.000012 -0.000039 + 2 h -2.588101 0.306035 0.914478 -0.000036 0.000010 -0.000013 + 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000007 0.000002 0.000001 + 5 li 3.982495 1.852125 -1.284648 -0.000004 0.000004 -0.000001 + 6 li -0.326043 -2.396780 0.195530 0.000001 0.000015 -0.000007 + 7 li -3.256660 2.848536 -1.431339 0.000068 -0.000044 0.000067 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 1(-) wall time: 739.0 date: Mon Dec 22 15:59:38 2025 + atom: 7 xyz: 1(-) wall time: 368.4 date: Tue Jan 27 11:10:27 2026 NWChem DFT Module @@ -19052,37 +16554,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 739.1 - Time prior to 1st pass: 739.1 + Time after variat. SCF: 368.4 + Time prior to 1st pass: 368.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25920906 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343329232 -5.19D+01 4.30D-05 1.58D-07 740.1 + d= 0,ls=0.0,diis 1 -31.9343329569 -5.19D+01 4.35D-05 1.52D-07 369.0 1.35D-05 1.42D-07 - d= 0,ls=0.0,diis 2 -31.9343330470 -1.24D-07 2.07D-05 4.14D-08 741.0 - 3.81D-06 2.78D-08 - d= 0,ls=0.0,diis 3 -31.9343330813 -3.43D-08 1.04D-05 1.58D-08 741.9 - 2.00D-06 9.10D-09 - d= 0,ls=0.0,diis 4 -31.9343331077 -2.64D-08 3.06D-06 1.23D-09 742.8 - 5.31D-07 6.09D-10 - d= 0,ls=0.0,diis 5 -31.9343331098 -2.16D-09 4.57D-07 4.03D-11 743.7 - 1.04D-07 2.04D-11 + d= 0,ls=0.0,diis 2 -31.9343330795 -1.23D-07 2.08D-05 4.11D-08 369.5 + 3.78D-06 2.75D-08 + d= 0,ls=0.0,diis 3 -31.9343331147 -3.51D-08 1.02D-05 1.56D-08 370.0 + 1.97D-06 8.92D-09 + d= 0,ls=0.0,diis 4 -31.9343331407 -2.61D-08 3.04D-06 1.18D-09 370.4 + 5.24D-07 5.84D-10 + d= 0,ls=0.0,diis 5 -31.9343331428 -2.08D-09 4.54D-07 3.94D-11 370.9 + 1.03D-07 2.00D-11 - Total DFT energy = -31.934333109833 - One electron energy = -78.885537596161 - Coulomb energy = 35.353489876841 - Exchange-Corr. energy = -8.392509833028 - Nuclear repulsion energy = 19.990224442515 + Total DFT energy = -31.934333142811 + One electron energy = -78.886517299687 + Coulomb energy = 35.353963210421 + Exchange-Corr. energy = -8.392514024220 + Nuclear repulsion energy = 19.990734970676 - Numeric. integr. density = 15.000000831661 + Numeric. integr. density = 15.000000824808 - Total iterative time = 4.7s + Total iterative time = 2.5s @@ -19099,16 +16601,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000026 -0.000021 0.000029 - 2 h -2.587710 0.305488 0.914158 0.000033 -0.000014 0.000020 - 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000007 -0.000004 0.000003 - 5 li 3.983335 1.852779 -1.283642 0.000001 -0.000003 0.000013 - 6 li -0.325319 -2.397065 0.195592 0.000004 -0.000007 0.000005 - 7 li -3.277818 2.848280 -1.430991 -0.000070 0.000047 -0.000062 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000026 -0.000023 0.000034 + 2 h -2.588101 0.306035 0.914478 0.000029 -0.000012 0.000017 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000001 -0.000005 0.000005 + 5 li 3.982495 1.852125 -1.284648 0.000005 -0.000001 0.000006 + 6 li -0.326043 -2.396780 0.195530 0.000006 -0.000005 0.000006 + 7 li -3.276660 2.848536 -1.431339 -0.000067 0.000044 -0.000060 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(+) wall time: 746.3 date: Mon Dec 22 15:59:45 2025 + atom: 7 xyz: 2(+) wall time: 372.2 date: Tue Jan 27 11:10:31 2026 NWChem DFT Module @@ -19117,37 +16619,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 746.4 - Time prior to 1st pass: 746.4 + Time after variat. SCF: 372.3 + Time prior to 1st pass: 372.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314353 -5.19D+01 2.86D-05 2.43D-07 747.4 + d= 0,ls=0.0,diis 1 -31.9343325057 -5.19D+01 2.86D-05 2.43D-07 372.8 2.23D-05 2.53D-07 - d= 0,ls=0.0,diis 2 -31.9343315571 -1.22D-07 1.67D-05 9.41D-08 748.2 + d= 0,ls=0.0,diis 2 -31.9343326274 -1.22D-07 1.67D-05 9.42D-08 373.3 6.71D-06 8.07D-08 - d= 0,ls=0.0,diis 3 -31.9343316463 -8.92D-08 9.51D-06 1.94D-08 749.1 + d= 0,ls=0.0,diis 3 -31.9343327166 -8.92D-08 9.52D-06 1.94D-08 373.8 2.45D-06 1.49D-08 - d= 0,ls=0.0,diis 4 -31.9343316720 -2.57D-08 3.38D-06 1.75D-09 750.0 - 4.93D-07 7.09D-10 - d= 0,ls=0.0,diis 5 -31.9343316753 -3.23D-09 4.81D-07 2.81D-11 750.8 - 1.04D-07 1.62D-11 + d= 0,ls=0.0,diis 4 -31.9343327423 -2.57D-08 3.37D-06 1.75D-09 374.3 + 4.93D-07 7.08D-10 + d= 0,ls=0.0,diis 5 -31.9343327456 -3.23D-09 4.80D-07 2.81D-11 374.8 + 1.03D-07 1.62D-11 - Total DFT energy = -31.934331675269 - One electron energy = -78.886395156271 - Coulomb energy = 35.353933305334 - Exchange-Corr. energy = -8.392474221249 - Nuclear repulsion energy = 19.990604396916 + Total DFT energy = -31.934332745575 + One electron energy = -78.887369889707 + Coulomb energy = 35.354407766899 + Exchange-Corr. energy = -8.392482531640 + Nuclear repulsion energy = 19.991111908872 - Numeric. integr. density = 15.000000629656 + Numeric. integr. density = 15.000000642279 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -19164,16 +16666,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000006 -0.000003 -0.000005 - 2 h -2.587710 0.305488 0.914158 0.000030 -0.000123 0.000091 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000004 -0.000004 0.000015 - 5 li 3.983335 1.852779 -1.283642 -0.000006 -0.000004 -0.000001 - 6 li -0.325319 -2.397065 0.195592 0.000020 -0.000008 0.000006 - 7 li -3.267818 2.858280 -1.430991 -0.000046 0.000139 -0.000099 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000006 -0.000004 0.000000 + 2 h -2.588101 0.306035 0.914478 0.000026 -0.000121 0.000087 + 3 h -1.535052 -6.014611 -1.184251 0.000001 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000005 0.000017 + 5 li 3.982495 1.852125 -1.284648 -0.000001 -0.000002 -0.000008 + 6 li -0.326043 -2.396780 0.195530 0.000022 -0.000005 0.000008 + 7 li -3.266660 2.858536 -1.431339 -0.000044 0.000136 -0.000097 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 2(-) wall time: 753.3 date: Mon Dec 22 15:59:52 2025 + atom: 7 xyz: 2(-) wall time: 376.0 date: Tue Jan 27 11:10:35 2026 NWChem DFT Module @@ -19182,37 +16684,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 753.4 - Time prior to 1st pass: 753.4 + Time after variat. SCF: 376.1 + Time prior to 1st pass: 376.1 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315775 -5.19D+01 2.88D-05 2.43D-07 754.4 - 2.24D-05 2.54D-07 - d= 0,ls=0.0,diis 2 -31.9343316998 -1.22D-07 1.68D-05 9.44D-08 755.3 + d= 0,ls=0.0,diis 1 -31.9343325829 -5.19D+01 2.88D-05 2.43D-07 376.6 + 2.23D-05 2.54D-07 + d= 0,ls=0.0,diis 2 -31.9343327051 -1.22D-07 1.69D-05 9.44D-08 377.1 6.71D-06 8.09D-08 - d= 0,ls=0.0,diis 3 -31.9343317890 -8.92D-08 9.66D-06 1.95D-08 756.2 + d= 0,ls=0.0,diis 3 -31.9343327944 -8.93D-08 9.67D-06 1.95D-08 377.6 2.45D-06 1.49D-08 - d= 0,ls=0.0,diis 4 -31.9343318149 -2.58D-08 3.42D-06 1.81D-09 757.0 + d= 0,ls=0.0,diis 4 -31.9343328202 -2.58D-08 3.42D-06 1.81D-09 378.1 5.02D-07 7.33D-10 - d= 0,ls=0.0,diis 5 -31.9343318182 -3.34D-09 4.82D-07 2.80D-11 757.9 + d= 0,ls=0.0,diis 5 -31.9343328236 -3.34D-09 4.81D-07 2.79D-11 378.6 1.03D-07 1.63D-11 - Total DFT energy = -31.934331818212 - One electron energy = -78.907064309485 - Coulomb energy = 35.364139339887 - Exchange-Corr. energy = -8.392859304275 - Nuclear repulsion energy = 20.001452455661 + Total DFT energy = -31.934332823553 + One electron energy = -78.908045478266 + Coulomb energy = 35.364617272944 + Exchange-Corr. energy = -8.392867681029 + Nuclear repulsion energy = 20.001963062798 - Numeric. integr. density = 15.000001154803 + Numeric. integr. density = 15.000001157363 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -19229,16 +16731,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000003 -0.000006 -0.000010 - 2 h -2.587710 0.305488 0.914158 -0.000029 0.000120 -0.000082 - 3 h -1.535726 -6.014440 -1.184271 -0.000007 0.000003 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000010 0.000003 -0.000012 - 5 li 3.983335 1.852779 -1.283642 -0.000003 0.000003 0.000019 - 6 li -0.325319 -2.397065 0.195592 -0.000018 0.000013 -0.000010 - 7 li -3.267818 2.838280 -1.430991 0.000043 -0.000134 0.000103 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000003 -0.000007 -0.000005 + 2 h -2.588101 0.306035 0.914478 -0.000034 0.000121 -0.000086 + 3 h -1.535052 -6.014611 -1.184251 0.000000 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000004 0.000002 -0.000011 + 5 li 3.982495 1.852125 -1.284648 0.000002 0.000005 0.000012 + 6 li -0.326043 -2.396780 0.195530 -0.000016 0.000015 -0.000008 + 7 li -3.266660 2.838536 -1.431339 0.000045 -0.000138 0.000106 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(+) wall time: 760.5 date: Mon Dec 22 15:59:59 2025 + atom: 7 xyz: 3(+) wall time: 379.8 date: Tue Jan 27 11:10:38 2026 NWChem DFT Module @@ -19247,37 +16749,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 760.6 - Time prior to 1st pass: 760.6 + Time after variat. SCF: 379.9 + Time prior to 1st pass: 379.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343315452 -5.19D+01 4.74D-05 2.37D-07 761.6 + d= 0,ls=0.0,diis 1 -31.9343325591 -5.19D+01 4.74D-05 2.37D-07 380.5 2.15D-05 2.48D-07 - d= 0,ls=0.0,diis 2 -31.9343316610 -1.16D-07 2.60D-05 1.01D-07 762.5 - 7.00D-06 7.49D-08 - d= 0,ls=0.0,diis 3 -31.9343317475 -8.65D-08 1.53D-05 2.79D-08 763.4 + d= 0,ls=0.0,diis 2 -31.9343326750 -1.16D-07 2.59D-05 1.01D-07 380.9 + 7.00D-06 7.50D-08 + d= 0,ls=0.0,diis 3 -31.9343327615 -8.65D-08 1.53D-05 2.79D-08 381.4 2.90D-06 1.87D-08 - d= 0,ls=0.0,diis 4 -31.9343317897 -4.23D-08 3.77D-06 2.57D-09 764.3 + d= 0,ls=0.0,diis 4 -31.9343328037 -4.22D-08 3.77D-06 2.57D-09 381.9 7.05D-07 1.37D-09 - d= 0,ls=0.0,diis 5 -31.9343317943 -4.56D-09 4.42D-07 3.44D-11 765.1 + d= 0,ls=0.0,diis 5 -31.9343328082 -4.56D-09 4.42D-07 3.44D-11 382.4 1.19D-07 2.69D-11 - Total DFT energy = -31.934331794266 - One electron energy = -78.905762034120 - Coulomb energy = 35.363549400450 - Exchange-Corr. energy = -8.392872560898 - Nuclear repulsion energy = 20.000753400302 + Total DFT energy = -31.934332808230 + One electron energy = -78.906742383730 + Coulomb energy = 35.364026835854 + Exchange-Corr. energy = -8.392880928772 + Nuclear repulsion energy = 20.001263668418 - Numeric. integr. density = 15.000000986116 + Numeric. integr. density = 15.000000996348 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -19294,16 +16796,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 -0.000042 0.000001 -0.000038 - 2 h -2.587710 0.305488 0.914158 -0.000029 0.000088 -0.000092 - 3 h -1.535726 -6.014440 -1.184271 -0.000006 0.000002 -0.000004 - 4 h 2.551068 -0.400109 1.018352 0.000010 0.000012 0.000011 - 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000011 -0.000006 - 6 li -0.325319 -2.397065 0.195592 0.000001 0.000007 -0.000004 - 7 li -3.267818 2.848280 -1.420991 0.000062 -0.000099 0.000136 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 -0.000042 -0.000000 -0.000033 + 2 h -2.588101 0.306035 0.914478 -0.000033 0.000090 -0.000096 + 3 h -1.535052 -6.014611 -1.184251 0.000002 0.000000 -0.000004 + 4 h 2.550503 -0.400294 1.018468 0.000005 0.000011 0.000013 + 5 li 3.982495 1.852125 -1.284648 0.000002 -0.000009 -0.000012 + 6 li -0.326043 -2.396780 0.195530 0.000003 0.000010 -0.000003 + 7 li -3.266660 2.848536 -1.421339 0.000064 -0.000102 0.000139 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 7 xyz: 3(-) wall time: 767.7 date: Mon Dec 22 16:00:07 2025 + atom: 7 xyz: 3(-) wall time: 383.7 date: Tue Jan 27 11:10:42 2026 NWChem DFT Module @@ -19312,37 +16814,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 767.8 - Time prior to 1st pass: 767.8 + Time after variat. SCF: 383.7 + Time prior to 1st pass: 383.7 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314751 -5.19D+01 4.74D-05 2.36D-07 768.8 + d= 0,ls=0.0,diis 1 -31.9343325365 -5.19D+01 4.74D-05 2.36D-07 384.3 2.15D-05 2.48D-07 - d= 0,ls=0.0,diis 2 -31.9343315906 -1.16D-07 2.58D-05 1.01D-07 769.7 + d= 0,ls=0.0,diis 2 -31.9343326520 -1.16D-07 2.58D-05 1.01D-07 384.8 7.00D-06 7.49D-08 - d= 0,ls=0.0,diis 3 -31.9343316773 -8.67D-08 1.52D-05 2.78D-08 770.6 - 2.90D-06 1.87D-08 - d= 0,ls=0.0,diis 4 -31.9343317193 -4.20D-08 3.71D-06 2.51D-09 771.4 + d= 0,ls=0.0,diis 3 -31.9343327388 -8.67D-08 1.52D-05 2.78D-08 385.3 + 2.89D-06 1.87D-08 + d= 0,ls=0.0,diis 4 -31.9343327807 -4.20D-08 3.71D-06 2.51D-09 385.8 7.01D-07 1.35D-09 - d= 0,ls=0.0,diis 5 -31.9343317238 -4.44D-09 4.48D-07 3.46D-11 772.3 - 1.18D-07 2.71D-11 + d= 0,ls=0.0,diis 5 -31.9343327852 -4.44D-09 4.48D-07 3.46D-11 386.2 + 1.18D-07 2.70D-11 - Total DFT energy = -31.934331723762 - One electron energy = -78.887692319873 - Coulomb energy = 35.354520600962 - Exchange-Corr. energy = -8.392460983681 - Nuclear repulsion energy = 19.991300978830 + Total DFT energy = -31.934332785165 + One electron energy = -78.888667898245 + Coulomb energy = 35.354995585604 + Exchange-Corr. energy = -8.392469306908 + Nuclear repulsion energy = 19.991808834385 - Numeric. integr. density = 15.000000815237 + Numeric. integr. density = 15.000000820808 - Total iterative time = 4.5s + Total iterative time = 2.5s @@ -19359,16 +16861,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000044 -0.000010 0.000023 - 2 h -2.587710 0.305488 0.914158 0.000029 -0.000091 0.000102 - 3 h -1.535726 -6.014440 -1.184271 -0.000008 0.000003 -0.000004 - 4 h 2.551068 -0.400109 1.018352 -0.000005 -0.000013 -0.000008 - 5 li 3.983335 1.852779 -1.283642 -0.000005 0.000010 0.000023 - 6 li -0.325319 -2.397065 0.195592 0.000001 -0.000003 0.000000 - 7 li -3.267818 2.848280 -1.440991 -0.000065 0.000104 -0.000133 - 8 h -0.084975 -6.214365 -1.155385 0.000000 0.000000 0.000000 + 1 li 0.204257 1.825077 2.667205 0.000044 -0.000011 0.000028 + 2 h -2.588101 0.306035 0.914478 0.000025 -0.000089 0.000099 + 3 h -1.535052 -6.014611 -1.184251 -0.000001 0.000001 -0.000004 + 4 h 2.550503 -0.400294 1.018468 -0.000010 -0.000014 -0.000007 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000012 0.000017 + 6 li -0.326043 -2.396780 0.195530 0.000003 -0.000000 0.000002 + 7 li -3.266660 2.848536 -1.441339 -0.000062 0.000101 -0.000130 + 8 h -0.084232 -6.213898 -1.155376 0.000000 0.000000 0.000000 - atom: 8 xyz: 1(+) wall time: 775.0 date: Mon Dec 22 16:00:14 2025 + atom: 8 xyz: 1(+) wall time: 387.5 date: Tue Jan 27 11:10:46 2026 NWChem DFT Module @@ -19377,37 +16879,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 775.1 - Time prior to 1st pass: 775.1 + Time after variat. SCF: 387.6 + Time prior to 1st pass: 387.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343133688 -5.19D+01 4.06D-05 2.93D-06 776.0 + d= 0,ls=0.0,diis 1 -31.9343144685 -5.19D+01 4.06D-05 2.93D-06 388.1 4.11D-05 2.92D-06 - d= 0,ls=0.0,diis 2 -31.9343150444 -1.68D-06 1.47D-05 7.00D-07 777.0 + d= 0,ls=0.0,diis 2 -31.9343161444 -1.68D-06 1.47D-05 7.00D-07 388.6 1.38D-05 7.11D-07 - d= 0,ls=0.0,diis 3 -31.9343157537 -7.09D-07 5.27D-06 1.11D-08 777.9 - 3.46D-06 9.78D-09 - d= 0,ls=0.0,diis 4 -31.9343157653 -1.16D-08 2.86D-06 1.39D-09 778.8 - 6.11D-07 7.94D-10 - d= 0,ls=0.0,diis 5 -31.9343157675 -2.15D-09 1.05D-06 1.05D-10 779.6 + d= 0,ls=0.0,diis 3 -31.9343168539 -7.10D-07 5.27D-06 1.11D-08 389.1 + 3.46D-06 9.79D-09 + d= 0,ls=0.0,diis 4 -31.9343168655 -1.16D-08 2.86D-06 1.39D-09 389.6 + 6.12D-07 7.96D-10 + d= 0,ls=0.0,diis 5 -31.9343168677 -2.16D-09 1.05D-06 1.05D-10 390.1 1.89D-07 6.08D-11 - Total DFT energy = -31.934315767486 - One electron energy = -78.890619994935 - Coulomb energy = 35.356139944831 - Exchange-Corr. energy = -8.391257926639 - Nuclear repulsion energy = 19.991422209258 + Total DFT energy = -31.934316867672 + One electron energy = -78.891596192548 + Coulomb energy = 35.356615302957 + Exchange-Corr. energy = -8.391266158943 + Nuclear repulsion energy = 19.991930180861 - Numeric. integr. density = 15.000000856810 + Numeric. integr. density = 15.000000865700 - Total iterative time = 4.6s + Total iterative time = 2.5s @@ -19424,16 +16926,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000002 -0.000006 0.000005 - 3 h -1.535726 -6.014440 -1.184271 -0.003304 0.000468 -0.000064 - 4 h 2.551068 -0.400109 1.018352 -0.000000 -0.000006 -0.000000 - 5 li 3.983335 1.852779 -1.283642 -0.000003 -0.000001 0.000008 - 6 li -0.325319 -2.397065 0.195592 -0.000003 -0.000009 -0.000006 - 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000003 0.000001 - 8 h -0.074975 -6.214365 -1.155385 0.003309 -0.000444 0.000064 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000007 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 0.000001 + 3 h -1.535052 -6.014611 -1.184251 -0.003297 0.000465 -0.000064 + 4 h 2.550503 -0.400294 1.018468 -0.000006 -0.000008 0.000001 + 5 li 3.982495 1.852125 -1.284648 0.000002 0.000001 0.000001 + 6 li -0.326043 -2.396780 0.195530 -0.000001 -0.000006 -0.000004 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000003 + 8 h -0.074232 -6.213898 -1.155376 0.003304 -0.000442 0.000063 - atom: 8 xyz: 1(-) wall time: 782.2 date: Mon Dec 22 16:00:21 2025 + atom: 8 xyz: 1(-) wall time: 391.4 date: Tue Jan 27 11:10:50 2026 NWChem DFT Module @@ -19442,37 +16944,37 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 782.3 - Time prior to 1st pass: 782.3 + Time after variat. SCF: 391.4 + Time prior to 1st pass: 391.4 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343130997 -5.19D+01 4.10D-05 3.00D-06 783.3 + d= 0,ls=0.0,diis 1 -31.9343140685 -5.19D+01 4.10D-05 3.00D-06 392.0 4.15D-05 2.99D-06 - d= 0,ls=0.0,diis 2 -31.9343148080 -1.71D-06 1.46D-05 7.18D-07 784.2 + d= 0,ls=0.0,diis 2 -31.9343157771 -1.71D-06 1.46D-05 7.18D-07 392.5 1.37D-05 7.29D-07 - d= 0,ls=0.0,diis 3 -31.9343155320 -7.24D-07 5.34D-06 1.16D-08 785.0 + d= 0,ls=0.0,diis 3 -31.9343165012 -7.24D-07 5.34D-06 1.16D-08 393.0 3.55D-06 1.02D-08 - d= 0,ls=0.0,diis 4 -31.9343155441 -1.21D-08 2.90D-06 1.43D-09 785.9 + d= 0,ls=0.0,diis 4 -31.9343165133 -1.21D-08 2.90D-06 1.43D-09 393.4 6.26D-07 8.21D-10 - d= 0,ls=0.0,diis 5 -31.9343155463 -2.21D-09 1.07D-06 1.10D-10 786.8 + d= 0,ls=0.0,diis 5 -31.9343165155 -2.21D-09 1.07D-06 1.10D-10 393.9 1.98D-07 6.36D-11 - Total DFT energy = -31.934315546339 - One electron energy = -78.902864915082 - Coulomb energy = 35.361943551913 - Exchange-Corr. energy = -8.394083099695 - Nuclear repulsion energy = 20.000688916525 + Total DFT energy = -31.934316515507 + One electron energy = -78.903844642437 + Coulomb energy = 35.362420607197 + Exchange-Corr. energy = -8.394091555558 + Nuclear repulsion energy = 20.001199075291 - Numeric. integr. density = 15.000000926000 + Numeric. integr. density = 15.000000932641 - Total iterative time = 4.4s + Total iterative time = 2.5s @@ -19489,16 +16991,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000002 -0.000004 -0.000008 - 2 h -2.587710 0.305488 0.914158 -0.000001 0.000001 0.000006 - 3 h -1.535726 -6.014440 -1.184271 0.003395 -0.000484 0.000059 - 4 h 2.551068 -0.400109 1.018352 0.000006 0.000005 0.000004 - 5 li 3.983335 1.852779 -1.283642 -0.000005 -0.000000 0.000010 - 6 li -0.325319 -2.397065 0.195592 0.000005 0.000013 0.000002 - 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000002 - 8 h -0.094975 -6.214365 -1.155385 -0.003402 0.000465 -0.000074 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000005 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000003 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.003403 -0.000484 0.000059 + 4 h 2.550503 -0.400294 1.018468 0.000001 0.000004 0.000005 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000002 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000007 0.000016 0.000003 + 7 li -3.266660 2.848536 -1.431339 0.000001 0.000000 0.000004 + 8 h -0.094232 -6.213898 -1.155376 -0.003409 0.000464 -0.000074 - atom: 8 xyz: 2(+) wall time: 789.4 date: Mon Dec 22 16:00:28 2025 + atom: 8 xyz: 2(+) wall time: 395.2 date: Tue Jan 27 11:10:54 2026 NWChem DFT Module @@ -19507,35 +17009,35 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 789.4 - Time prior to 1st pass: 789.5 + Time after variat. SCF: 395.3 + Time prior to 1st pass: 395.3 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314924 -5.19D+01 8.08D-05 3.85D-07 790.4 - 7.84D-05 3.93D-07 - d= 0,ls=0.0,diis 2 -31.9343317184 -2.26D-07 4.99D-06 3.72D-08 791.3 - 4.84D-06 3.74D-08 - d= 0,ls=0.0,diis 3 -31.9343317503 -3.19D-08 1.65D-06 3.46D-09 792.2 + d= 0,ls=0.0,diis 1 -31.9343325218 -5.19D+01 8.08D-05 3.84D-07 395.8 + 7.84D-05 3.92D-07 + d= 0,ls=0.0,diis 2 -31.9343327475 -2.26D-07 4.99D-06 3.71D-08 396.3 + 4.84D-06 3.73D-08 + d= 0,ls=0.0,diis 3 -31.9343327793 -3.18D-08 1.65D-06 3.46D-09 396.8 1.40D-06 3.44D-09 - d= 0,ls=0.0,diis 4 -31.9343317540 -3.71D-09 9.15D-07 7.88D-11 793.1 - 2.73D-07 4.97D-11 + d= 0,ls=0.0,diis 4 -31.9343327830 -3.71D-09 9.20D-07 7.90D-11 397.3 + 2.74D-07 4.98D-11 - Total DFT energy = -31.934331753983 - One electron energy = -78.903364662358 - Coulomb energy = 35.362243275229 - Exchange-Corr. energy = -8.392913730737 - Nuclear repulsion energy = 19.999703363884 + Total DFT energy = -31.934332783045 + One electron energy = -78.904340362015 + Coulomb energy = 35.362718376678 + Exchange-Corr. energy = -8.392921475536 + Nuclear repulsion energy = 20.000210677829 - Numeric. integr. density = 15.000000895587 + Numeric. integr. density = 15.000000902989 - Total iterative time = 3.6s + Total iterative time = 2.0s @@ -19552,16 +17054,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000002 -0.000005 -0.000008 - 2 h -2.587710 0.305488 0.914158 0.000002 -0.000006 0.000004 - 3 h -1.535726 -6.014440 -1.184271 0.000423 -0.000087 -0.000006 - 4 h 2.551068 -0.400109 1.018352 0.000004 -0.000001 0.000002 - 5 li 3.983335 1.852779 -1.283642 -0.000005 -0.000001 0.000009 - 6 li -0.325319 -2.397065 0.195592 0.000014 -0.000039 -0.000015 - 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000004 0.000001 - 8 h -0.084975 -6.204365 -1.155385 -0.000439 0.000134 0.000013 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000002 -0.000004 -0.000000 + 3 h -1.535052 -6.014611 -1.184251 0.000429 -0.000088 -0.000006 + 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000000 0.000001 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000016 -0.000036 -0.000013 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000001 0.000003 + 8 h -0.084232 -6.203898 -1.155376 -0.000444 0.000134 0.000013 - atom: 8 xyz: 2(-) wall time: 795.7 date: Mon Dec 22 16:00:35 2025 + atom: 8 xyz: 2(-) wall time: 398.5 date: Tue Jan 27 11:10:57 2026 NWChem DFT Module @@ -19570,35 +17072,35 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 795.8 - Time prior to 1st pass: 795.8 + Time after variat. SCF: 398.6 + Time prior to 1st pass: 398.6 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343314662 -5.19D+01 8.04D-05 3.90D-07 796.8 + d= 0,ls=0.0,diis 1 -31.9343325174 -5.19D+01 8.04D-05 3.90D-07 399.2 7.81D-05 3.98D-07 - d= 0,ls=0.0,diis 2 -31.9343316956 -2.29D-07 4.98D-06 3.88D-08 797.7 - 4.83D-06 3.90D-08 - d= 0,ls=0.0,diis 3 -31.9343317290 -3.34D-08 1.63D-06 3.51D-09 798.6 - 1.40D-06 3.49D-09 - d= 0,ls=0.0,diis 4 -31.9343317327 -3.77D-09 9.02D-07 7.93D-11 799.5 + d= 0,ls=0.0,diis 2 -31.9343327465 -2.29D-07 4.98D-06 3.87D-08 399.7 + 4.83D-06 3.89D-08 + d= 0,ls=0.0,diis 3 -31.9343327798 -3.33D-08 1.64D-06 3.51D-09 400.2 + 1.40D-06 3.48D-09 + d= 0,ls=0.0,diis 4 -31.9343327836 -3.77D-09 9.04D-07 7.93D-11 400.7 2.73D-07 4.99D-11 - Total DFT energy = -31.934331732748 - One electron energy = -78.890069216819 - Coulomb energy = 35.355815903806 - Exchange-Corr. energy = -8.392409865274 - Nuclear repulsion energy = 19.992331445539 + Total DFT energy = -31.934332783601 + One electron energy = -78.891049328302 + Coulomb energy = 35.356293102141 + Exchange-Corr. energy = -8.392418793720 + Nuclear repulsion energy = 19.992842236280 - Numeric. integr. density = 15.000000888935 + Numeric. integr. density = 15.000000897062 - Total iterative time = 3.6s + Total iterative time = 2.0s @@ -19615,16 +17117,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000004 -0.000007 - 2 h -2.587710 0.305488 0.914158 -0.000000 0.000000 0.000007 - 3 h -1.535726 -6.014440 -1.184271 -0.000457 0.000100 -0.000002 - 4 h 2.551068 -0.400109 1.018352 0.000002 -0.000000 0.000001 - 5 li 3.983335 1.852779 -1.283642 -0.000004 0.000000 0.000009 - 6 li -0.325319 -2.397065 0.195592 -0.000012 0.000042 0.000010 - 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000001 - 8 h -0.084975 -6.224365 -1.155385 0.000471 -0.000141 -0.000019 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000005 0.000002 0.000003 + 3 h -1.535052 -6.014611 -1.184251 -0.000448 0.000098 -0.000002 + 4 h 2.550503 -0.400294 1.018468 -0.000004 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000002 + 6 li -0.326043 -2.396780 0.195530 -0.000010 0.000045 0.000012 + 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 + 8 h -0.084232 -6.223898 -1.155376 0.000463 -0.000139 -0.000020 - atom: 8 xyz: 3(+) wall time: 802.1 date: Mon Dec 22 16:00:41 2025 + atom: 8 xyz: 3(+) wall time: 402.0 date: Tue Jan 27 11:11:00 2026 NWChem DFT Module @@ -19633,33 +17135,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 802.2 - Time prior to 1st pass: 802.2 + Time after variat. SCF: 402.0 + Time prior to 1st pass: 402.0 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322333 -5.19D+01 4.14D-05 2.13D-07 803.2 - 3.20D-05 2.14D-07 - d= 0,ls=0.0,diis 2 -31.9343323484 -1.15D-07 1.78D-06 1.66D-09 804.1 + d= 0,ls=0.0,diis 1 -31.9343332748 -5.19D+01 4.14D-05 2.13D-07 402.6 + 3.20D-05 2.15D-07 + d= 0,ls=0.0,diis 2 -31.9343333899 -1.15D-07 1.78D-06 1.66D-09 403.1 1.94D-06 1.99D-09 - d= 0,ls=0.0,diis 3 -31.9343323499 -1.48D-09 8.40D-07 4.46D-10 805.0 - 7.16D-07 4.40D-10 + d= 0,ls=0.0,diis 3 -31.9343333914 -1.48D-09 8.41D-07 4.48D-10 403.6 + 7.16D-07 4.41D-10 - Total DFT energy = -31.934332349850 - One electron energy = -78.898234747279 - Coulomb energy = 35.359755696980 - Exchange-Corr. energy = -8.392650119565 - Nuclear repulsion energy = 19.996796820014 + Total DFT energy = -31.934333391401 + One electron energy = -78.899212909959 + Coulomb energy = 35.360232049776 + Exchange-Corr. energy = -8.392658505228 + Nuclear repulsion energy = 19.997305974010 - Numeric. integr. density = 15.000000732385 + Numeric. integr. density = 15.000000741094 - Total iterative time = 2.7s + Total iterative time = 1.5s @@ -19676,16 +17178,16 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000002 -0.000004 -0.000007 - 2 h -2.587710 0.305488 0.914158 0.000001 -0.000005 0.000005 - 3 h -1.535726 -6.014440 -1.184271 -0.000093 0.000005 -0.000010 - 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000001 0.000001 - 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000000 0.000009 - 6 li -0.325319 -2.397065 0.195592 0.000006 -0.000013 -0.000009 - 7 li -3.267818 2.848280 -1.430991 -0.000002 0.000004 0.000001 - 8 h -0.084975 -6.214365 -1.145385 0.000087 0.000015 0.000010 + 1 li 0.204257 1.825077 2.667205 0.000002 -0.000006 -0.000002 + 2 h -2.588101 0.306035 0.914478 -0.000003 -0.000003 0.000001 + 3 h -1.535052 -6.014611 -1.184251 -0.000086 0.000003 -0.000010 + 4 h 2.550503 -0.400294 1.018468 -0.000002 -0.000002 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000002 0.000003 + 6 li -0.326043 -2.396780 0.195530 0.000008 -0.000010 -0.000008 + 7 li -3.266660 2.848536 -1.431339 0.000000 0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.145376 0.000081 0.000016 0.000009 - atom: 8 xyz: 3(-) wall time: 807.5 date: Mon Dec 22 16:00:46 2025 + atom: 8 xyz: 3(-) wall time: 404.8 date: Tue Jan 27 11:11:03 2026 NWChem DFT Module @@ -19694,33 +17196,33 @@ task dft frequencies Caching 1-el integrals - Time after variat. SCF: 807.6 - Time prior to 1st pass: 807.6 + Time after variat. SCF: 404.9 + Time prior to 1st pass: 404.9 Local filesystem for scratch_dir Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 25.92 25921610 + Heap Space remaining (MW): 25.85 25847176 Stack Space remaining (MW): 26.21 26212628 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -31.9343322651 -5.19D+01 4.16D-05 2.13D-07 808.6 + d= 0,ls=0.0,diis 1 -31.9343332997 -5.19D+01 4.16D-05 2.13D-07 405.5 3.22D-05 2.15D-07 - d= 0,ls=0.0,diis 2 -31.9343323803 -1.15D-07 1.78D-06 1.69D-09 809.5 + d= 0,ls=0.0,diis 2 -31.9343334149 -1.15D-07 1.78D-06 1.69D-09 405.9 1.96D-06 2.00D-09 - d= 0,ls=0.0,diis 3 -31.9343323818 -1.50D-09 8.35D-07 4.33D-10 810.4 - 7.21D-07 4.31D-10 + d= 0,ls=0.0,diis 3 -31.9343334164 -1.51D-09 8.38D-07 4.34D-10 406.4 + 7.21D-07 4.32D-10 - Total DFT energy = -31.934332381811 - One electron energy = -78.895173226175 - Coulomb energy = 35.358293714930 - Exchange-Corr. energy = -8.392674812016 - Nuclear repulsion energy = 19.995221941449 + Total DFT energy = -31.934333416431 + One electron energy = -78.896151098532 + Coulomb energy = 35.358769925317 + Exchange-Corr. energy = -8.392683145434 + Nuclear repulsion energy = 19.995730902218 - Numeric. integr. density = 15.000001051833 + Numeric. integr. density = 15.000001058696 - Total iterative time = 2.8s + Total iterative time = 1.5s @@ -19737,14 +17239,14 @@ task dft frequencies atom coordinates gradient x y z x y z - 1 li 0.204312 1.825621 2.666254 0.000001 -0.000005 -0.000008 - 2 h -2.587710 0.305488 0.914158 0.000000 -0.000001 0.000006 - 3 h -1.535726 -6.014440 -1.184271 0.000057 0.000003 0.000001 - 4 h 2.551068 -0.400109 1.018352 0.000003 -0.000000 0.000002 - 5 li 3.983335 1.852779 -1.283642 -0.000004 -0.000001 0.000008 - 6 li -0.325319 -2.397065 0.195592 -0.000004 0.000017 0.000005 - 7 li -3.267818 2.848280 -1.430991 -0.000001 0.000003 0.000001 - 8 h -0.084975 -6.214365 -1.165385 -0.000052 -0.000017 -0.000016 + 1 li 0.204257 1.825077 2.667205 0.000001 -0.000006 -0.000003 + 2 h -2.588101 0.306035 0.914478 -0.000004 0.000001 0.000002 + 3 h -1.535052 -6.014611 -1.184251 0.000064 0.000001 0.000001 + 4 h 2.550503 -0.400294 1.018468 -0.000003 -0.000001 0.000003 + 5 li 3.982495 1.852125 -1.284648 0.000001 0.000001 0.000002 + 6 li -0.326043 -2.396780 0.195530 -0.000002 0.000020 0.000007 + 7 li -3.266660 2.848536 -1.431339 0.000001 -0.000000 0.000004 + 8 h -0.084232 -6.213898 -1.165376 -0.000058 -0.000016 -0.000016 finite difference hessian delta = 1.000000000000000E-002 @@ -19756,8 +17258,8 @@ task dft frequencies 4 -0.0094 -0.0017 -0.0027 0.0271 -0.0052 0.0047 -0.0002 -0.0001 5 -0.0042 -0.0054 -0.0016 -0.0052 0.0266 -0.0056 0.0006 -0.0002 6 -0.0035 -0.0002 -0.0061 0.0047 -0.0056 0.0176 0.0002 -0.0001 - 7 -0.0000 0.0001 -0.0000 -0.0002 0.0006 0.0002 0.3356 -0.0448 - 8 0.0000 0.0001 -0.0000 -0.0001 -0.0002 -0.0001 -0.0448 0.0136 + 7 -0.0000 0.0001 -0.0000 -0.0002 0.0006 0.0002 0.3357 -0.0447 + 8 0.0000 0.0001 -0.0000 -0.0001 -0.0002 -0.0001 -0.0447 0.0135 9 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0069 0.0016 10 -0.0078 0.0024 0.0021 -0.0059 0.0029 -0.0015 0.0002 -0.0002 11 0.0049 -0.0073 -0.0021 -0.0006 0.0022 -0.0013 0.0002 -0.0003 @@ -19767,12 +17269,12 @@ task dft frequencies 15 0.0043 -0.0007 -0.0027 -0.0004 0.0014 0.0009 0.0001 -0.0000 16 0.0015 -0.0011 -0.0007 -0.0081 0.0054 0.0012 -0.0006 -0.0022 17 -0.0011 -0.0075 -0.0053 0.0039 -0.0104 -0.0026 0.0002 -0.0038 - 18 -0.0010 -0.0079 -0.0006 0.0006 -0.0014 -0.0044 0.0000 -0.0014 - 19 -0.0025 0.0017 -0.0037 -0.0032 0.0011 -0.0015 0.0001 0.0000 + 18 -0.0010 -0.0080 -0.0006 0.0006 -0.0014 -0.0044 0.0000 -0.0014 + 19 -0.0025 0.0017 -0.0037 -0.0032 0.0011 -0.0015 0.0001 -0.0000 20 0.0005 0.0001 0.0003 0.0030 -0.0121 0.0086 0.0000 -0.0000 21 -0.0043 0.0005 -0.0030 -0.0029 0.0089 -0.0097 0.0001 -0.0000 - 22 -0.0001 -0.0001 0.0000 0.0001 -0.0004 -0.0001 -0.3350 0.0476 - 23 0.0001 -0.0000 -0.0000 0.0001 -0.0003 -0.0002 0.0440 -0.0093 + 22 -0.0000 -0.0001 0.0000 0.0001 -0.0004 -0.0001 -0.3350 0.0474 + 23 0.0001 -0.0000 -0.0000 0.0001 -0.0003 -0.0002 0.0439 -0.0093 24 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0075 0.0001 9 10 11 12 13 14 15 16 @@ -19784,47 +17286,47 @@ task dft frequencies 6 -0.0000 -0.0015 -0.0013 0.0018 0.0005 0.0013 0.0009 0.0012 7 0.0069 0.0002 0.0002 0.0001 -0.0001 0.0000 0.0001 -0.0006 8 0.0016 -0.0002 -0.0003 -0.0002 0.0000 0.0000 -0.0000 -0.0022 - 9 0.0013 -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0008 - 10 -0.0001 0.0302 0.0045 -0.0055 -0.0053 -0.0053 0.0054 -0.0106 - 11 -0.0002 0.0045 0.0239 -0.0040 -0.0034 -0.0104 0.0077 -0.0053 - 12 -0.0000 -0.0055 -0.0040 0.0172 0.0039 0.0077 -0.0095 -0.0021 - 13 0.0000 -0.0053 -0.0034 0.0039 0.0103 0.0059 -0.0090 -0.0011 - 14 0.0000 -0.0053 -0.0104 0.0077 0.0059 0.0108 -0.0078 -0.0019 + 9 0.0012 -0.0001 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0008 + 10 -0.0001 0.0302 0.0044 -0.0055 -0.0053 -0.0053 0.0054 -0.0106 + 11 -0.0002 0.0044 0.0239 -0.0040 -0.0034 -0.0103 0.0077 -0.0053 + 12 -0.0000 -0.0055 -0.0040 0.0172 0.0040 0.0077 -0.0095 -0.0021 + 13 0.0000 -0.0053 -0.0034 0.0040 0.0103 0.0059 -0.0090 -0.0011 + 14 0.0000 -0.0053 -0.0103 0.0077 0.0059 0.0108 -0.0078 -0.0019 15 0.0000 0.0054 0.0077 -0.0095 -0.0090 -0.0078 0.0128 0.0001 16 -0.0008 -0.0106 -0.0053 -0.0021 -0.0011 -0.0019 0.0001 0.0196 17 -0.0012 -0.0037 -0.0078 -0.0023 -0.0010 -0.0002 0.0004 0.0019 18 -0.0007 -0.0012 -0.0013 -0.0045 0.0009 0.0005 -0.0002 0.0018 - 19 0.0000 -0.0004 0.0003 -0.0002 -0.0005 0.0002 -0.0004 -0.0002 + 19 0.0000 -0.0004 0.0004 -0.0002 -0.0005 0.0002 -0.0003 -0.0002 20 0.0000 -0.0007 -0.0003 0.0014 -0.0001 -0.0003 -0.0010 0.0019 21 0.0000 0.0007 0.0012 0.0010 0.0001 -0.0010 -0.0015 -0.0000 22 -0.0062 -0.0003 -0.0006 -0.0002 0.0001 -0.0000 -0.0001 -0.0004 23 -0.0002 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0013 - 24 -0.0006 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0005 + 24 -0.0005 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.0005 17 18 19 20 21 22 23 24 - 1 -0.0011 -0.0010 -0.0025 0.0005 -0.0043 -0.0001 0.0001 0.0000 - 2 -0.0075 -0.0079 0.0017 0.0001 0.0005 -0.0001 -0.0000 0.0000 + 1 -0.0011 -0.0010 -0.0025 0.0005 -0.0043 -0.0000 0.0001 0.0000 + 2 -0.0075 -0.0080 0.0017 0.0001 0.0005 -0.0001 -0.0000 0.0000 3 -0.0053 -0.0006 -0.0037 0.0003 -0.0030 0.0000 -0.0000 0.0000 4 0.0039 0.0006 -0.0032 0.0030 -0.0029 0.0001 0.0001 0.0000 5 -0.0104 -0.0014 0.0011 -0.0121 0.0089 -0.0004 -0.0003 -0.0002 6 -0.0026 -0.0044 -0.0015 0.0086 -0.0097 -0.0001 -0.0002 -0.0000 - 7 0.0002 0.0000 0.0001 0.0000 0.0001 -0.3350 0.0440 -0.0075 - 8 -0.0038 -0.0014 0.0000 -0.0000 -0.0000 0.0476 -0.0093 0.0001 - 9 -0.0012 -0.0007 0.0000 0.0000 0.0000 -0.0062 -0.0002 -0.0006 + 7 0.0002 0.0000 0.0001 0.0000 0.0001 -0.3350 0.0439 -0.0075 + 8 -0.0038 -0.0014 -0.0000 -0.0000 -0.0000 0.0474 -0.0093 0.0001 + 9 -0.0012 -0.0007 0.0000 0.0000 0.0000 -0.0062 -0.0002 -0.0005 10 -0.0037 -0.0012 -0.0004 -0.0007 0.0007 -0.0003 0.0001 0.0000 - 11 -0.0078 -0.0013 0.0003 -0.0003 0.0012 -0.0006 -0.0000 -0.0000 + 11 -0.0078 -0.0013 0.0004 -0.0003 0.0012 -0.0006 -0.0000 -0.0000 12 -0.0023 -0.0045 -0.0002 0.0014 0.0010 -0.0002 0.0000 -0.0000 13 -0.0010 0.0009 -0.0005 -0.0001 0.0001 0.0001 -0.0000 -0.0000 14 -0.0002 0.0005 0.0002 -0.0003 -0.0010 -0.0000 -0.0000 0.0000 - 15 0.0004 -0.0002 -0.0004 -0.0010 -0.0015 -0.0001 0.0000 0.0001 + 15 0.0004 -0.0002 -0.0003 -0.0010 -0.0015 -0.0001 0.0000 0.0001 16 0.0019 0.0018 -0.0002 0.0019 -0.0000 -0.0004 0.0013 0.0005 17 0.0348 0.0119 0.0010 -0.0010 0.0005 -0.0011 -0.0041 -0.0015 18 0.0119 0.0115 -0.0007 0.0008 -0.0002 -0.0004 -0.0013 -0.0007 19 0.0010 -0.0007 0.0068 -0.0044 0.0063 -0.0001 -0.0000 -0.0000 20 -0.0010 0.0008 -0.0044 0.0137 -0.0101 -0.0000 0.0000 0.0000 21 0.0005 -0.0002 0.0063 -0.0101 0.0134 -0.0000 -0.0000 0.0000 - 22 -0.0011 -0.0004 -0.0001 -0.0000 -0.0000 0.3356 -0.0455 0.0069 - 23 -0.0041 -0.0013 -0.0000 0.0000 -0.0000 -0.0455 0.0137 0.0016 + 22 -0.0011 -0.0004 -0.0001 -0.0000 -0.0000 0.3356 -0.0453 0.0069 + 23 -0.0041 -0.0013 -0.0000 0.0000 -0.0000 -0.0453 0.0137 0.0016 24 -0.0015 -0.0007 -0.0000 0.0000 0.0000 0.0069 0.0016 0.0013 @@ -19833,81 +17335,81 @@ task dft frequencies X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.2183 [ 1.0487] - d_dipole_x/ = 0.0032 [ 0.0156] - d_dipole_x/ = -0.0129 [ -0.0618] - d_dipole_x/ = -0.3976 [ -1.9097] - d_dipole_x/ = -0.2682 [ -1.2883] - d_dipole_x/ = 0.1732 [ 0.8319] - d_dipole_x/ = 0.0619 [ 0.2974] - d_dipole_x/ = 0.0584 [ 0.2804] + d_dipole_x/ = 0.2194 [ 1.0537] + d_dipole_x/ = 0.0032 [ 0.0153] + d_dipole_x/ = -0.0128 [ -0.0616] + d_dipole_x/ = -0.3979 [ -1.9111] + d_dipole_x/ = -0.2676 [ -1.2852] + d_dipole_x/ = 0.1731 [ 0.8312] + d_dipole_x/ = 0.0619 [ 0.2972] + d_dipole_x/ = 0.0584 [ 0.2806] d_dipole_x/ = 0.0115 [ 0.0554] - d_dipole_x/ = -0.3033 [ -1.4569] - d_dipole_x/ = 0.2393 [ 1.1492] - d_dipole_x/ = -0.1048 [ -0.5033] - d_dipole_x/ = 0.5001 [ 2.4020] - d_dipole_x/ = -0.0269 [ -0.1291] - d_dipole_x/ = -0.0840 [ -0.4035] - d_dipole_x/ = 0.3895 [ 1.8711] + d_dipole_x/ = -0.3036 [ -1.4583] + d_dipole_x/ = 0.2387 [ 1.1464] + d_dipole_x/ = -0.1046 [ -0.5026] + d_dipole_x/ = 0.4999 [ 2.4012] + d_dipole_x/ = -0.0266 [ -0.1278] + d_dipole_x/ = -0.0839 [ -0.4029] + d_dipole_x/ = 0.3899 [ 1.8725] d_dipole_x/ = 0.0725 [ 0.3482] - d_dipole_x/ = -0.0073 [ -0.0348] - d_dipole_x/ = 0.5181 [ 2.4887] - d_dipole_x/ = -0.0078 [ -0.0377] - d_dipole_x/ = 0.0401 [ 0.1927] - d_dipole_x/ = 0.0138 [ 0.0665] + d_dipole_x/ = -0.0073 [ -0.0350] + d_dipole_x/ = 0.5178 [ 2.4871] + d_dipole_x/ = -0.0082 [ -0.0393] + d_dipole_x/ = 0.0400 [ 0.1919] + d_dipole_x/ = 0.0139 [ 0.0667] d_dipole_x/ = -0.0443 [ -0.2126] - d_dipole_x/ = -0.0155 [ -0.0742] + d_dipole_x/ = -0.0154 [ -0.0741] Y vector of derivative dipole (au) [debye/angstrom] - d_dipole_y/ = -0.0007 [ -0.0035] - d_dipole_y/ = 0.2056 [ 0.9877] - d_dipole_y/ = -0.0266 [ -0.1277] - d_dipole_y/ = -0.0704 [ -0.3383] - d_dipole_y/ = -0.3729 [ -1.7911] + d_dipole_y/ = -0.0008 [ -0.0041] + d_dipole_y/ = 0.2056 [ 0.9874] + d_dipole_y/ = -0.0262 [ -0.1259] + d_dipole_y/ = -0.0703 [ -0.3379] + d_dipole_y/ = -0.3725 [ -1.7892] d_dipole_y/ = 0.2526 [ 1.2134] - d_dipole_y/ = 0.1217 [ 0.5845] - d_dipole_y/ = -0.0140 [ -0.0675] - d_dipole_y/ = -0.0142 [ -0.0682] - d_dipole_y/ = 0.0407 [ 0.1956] - d_dipole_y/ = -0.4601 [ -2.2098] - d_dipole_y/ = 0.2933 [ 1.4087] - d_dipole_y/ = -0.0796 [ -0.3824] - d_dipole_y/ = 0.3692 [ 1.7733] - d_dipole_y/ = -0.2053 [ -0.9859] + d_dipole_y/ = 0.1217 [ 0.5847] + d_dipole_y/ = -0.0141 [ -0.0675] + d_dipole_y/ = -0.0142 [ -0.0681] + d_dipole_y/ = 0.0408 [ 0.1957] + d_dipole_y/ = -0.4596 [ -2.2077] + d_dipole_y/ = 0.2934 [ 1.4091] + d_dipole_y/ = -0.0793 [ -0.3810] + d_dipole_y/ = 0.3688 [ 1.7713] + d_dipole_y/ = -0.2054 [ -0.9866] d_dipole_y/ = 0.0753 [ 0.3619] - d_dipole_y/ = 0.9195 [ 4.4164] - d_dipole_y/ = -0.0610 [ -0.2930] - d_dipole_y/ = 0.0467 [ 0.2245] - d_dipole_y/ = 0.3488 [ 1.6753] - d_dipole_y/ = -0.2196 [ -1.0549] + d_dipole_y/ = 0.9195 [ 4.4165] + d_dipole_y/ = -0.0613 [ -0.2943] + d_dipole_y/ = 0.0464 [ 0.2227] + d_dipole_y/ = 0.3484 [ 1.6736] + d_dipole_y/ = -0.2198 [ -1.0556] d_dipole_y/ = -0.1339 [ -0.6432] - d_dipole_y/ = 0.0152 [ 0.0729] - d_dipole_y/ = -0.0123 [ -0.0592] + d_dipole_y/ = 0.0151 [ 0.0725] + d_dipole_y/ = -0.0123 [ -0.0590] Z vector of derivative dipole (au) [debye/angstrom] - d_dipole_z/ = -0.0390 [ -0.1872] - d_dipole_z/ = -0.2165 [ -1.0398] - d_dipole_z/ = 0.6767 [ 3.2501] - d_dipole_z/ = 0.0615 [ 0.2953] - d_dipole_z/ = 0.2579 [ 1.2386] - d_dipole_z/ = -0.1839 [ -0.8835] - d_dipole_z/ = 0.0132 [ 0.0635] - d_dipole_z/ = 0.0068 [ 0.0326] - d_dipole_z/ = 0.0287 [ 0.1379] - d_dipole_z/ = 0.0060 [ 0.0290] - d_dipole_z/ = 0.2762 [ 1.3266] - d_dipole_z/ = -0.1907 [ -0.9159] - d_dipole_z/ = -0.0178 [ -0.0856] - d_dipole_z/ = -0.1964 [ -0.9433] - d_dipole_z/ = 0.1505 [ 0.7230] - d_dipole_z/ = 0.0128 [ 0.0616] - d_dipole_z/ = 0.0853 [ 0.4099] - d_dipole_z/ = 0.3262 [ 1.5668] - d_dipole_z/ = -0.0212 [ -0.1017] - d_dipole_z/ = -0.1968 [ -0.9455] - d_dipole_z/ = 0.1532 [ 0.7361] - d_dipole_z/ = -0.0152 [ -0.0729] - d_dipole_z/ = -0.0079 [ -0.0381] + d_dipole_z/ = -0.0391 [ -0.1876] + d_dipole_z/ = -0.2168 [ -1.0412] + d_dipole_z/ = 0.6776 [ 3.2548] + d_dipole_z/ = 0.0617 [ 0.2964] + d_dipole_z/ = 0.2582 [ 1.2400] + d_dipole_z/ = -0.1840 [ -0.8838] + d_dipole_z/ = 0.0132 [ 0.0636] + d_dipole_z/ = 0.0067 [ 0.0322] + d_dipole_z/ = 0.0288 [ 0.1381] + d_dipole_z/ = 0.0060 [ 0.0286] + d_dipole_z/ = 0.2765 [ 1.3281] + d_dipole_z/ = -0.1908 [ -0.9162] + d_dipole_z/ = -0.0227 [ -0.1090] + d_dipole_z/ = -0.1965 [ -0.9439] + d_dipole_z/ = 0.1503 [ 0.7218] + d_dipole_z/ = 0.0129 [ 0.0618] + d_dipole_z/ = 0.0853 [ 0.4096] + d_dipole_z/ = 0.3259 [ 1.5653] + d_dipole_z/ = -0.0164 [ -0.0788] + d_dipole_z/ = -0.1970 [ -0.9460] + d_dipole_z/ = 0.1529 [ 0.7346] + d_dipole_z/ = -0.0152 [ -0.0728] + d_dipole_z/ = -0.0080 [ -0.0384] d_dipole_z/ = 0.0285 [ 0.1371] @@ -19932,14 +17434,14 @@ task dft frequencies ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - Li 1 2.0431167D-01 1.8256212D+00 2.6662537D+00 7.0160000D+00 - H 2 -2.5877101D+00 3.0548832D-01 9.1415831D-01 1.0078250D+00 - H 3 -1.5357263D+00 -6.0144398D+00 -1.1842714D+00 1.0078250D+00 - H 4 2.5510680D+00 -4.0010938D-01 1.0183520D+00 1.0078250D+00 - Li 5 3.9833352D+00 1.8527786D+00 -1.2836419D+00 7.0160000D+00 - Li 6 -3.2531915D-01 -2.3970649D+00 1.9559227D-01 7.0160000D+00 - Li 7 -3.2678178D+00 2.8482804D+00 -1.4309915D+00 7.0160000D+00 - H 8 -8.4974562D-02 -6.2143649D+00 -1.1553846D+00 1.0078250D+00 + Li 1 2.0425655D-01 1.8250770D+00 2.6672047D+00 7.0160000D+00 + H 2 -2.5881010D+00 3.0603524D-01 9.1447800D-01 1.0078250D+00 + H 3 -1.5350516D+00 -6.0146114D+00 -1.1842506D+00 1.0078250D+00 + H 4 2.5505031D+00 -4.0029450D-01 1.0184680D+00 1.0078250D+00 + Li 5 3.9824952D+00 1.8521251D+00 -1.2846478D+00 7.0160000D+00 + Li 6 -3.2604304D-01 -2.3967801D+00 1.9553006D-01 7.0160000D+00 + Li 7 -3.2666597D+00 2.8485359D+00 -1.4313394D+00 7.0160000D+00 + H 8 -8.4232464D-02 -6.2138977D+00 -1.1553762D+00 1.0078250D+00 -------------------------------------------------------------------------- @@ -19952,56 +17454,56 @@ task dft frequencies 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.07030D+00 - 2 -7.01664D-02 2.76224D+00 - 3 1.94999D-01 1.34933D+00 2.59510D+00 - 4 -3.54835D+00 -6.51789D-01 -1.02407D+00 2.69077D+01 - 5 -1.56531D+00 -2.04111D+00 -6.10962D-01 -5.16952D+00 2.63981D+01 - 6 -1.30963D+00 -8.82752D-02 -2.28776D+00 4.63497D+00 -5.53266D+00 1.74303D+01 - 7 -1.31866D-02 2.96612D-02 -1.63318D-02 -1.93394D-01 6.39874D-01 1.83217D-01 3.33035D+02 - 8 8.18500D-03 3.28627D-02 -1.19655D-03 -5.36425D-02 -1.63972D-01 -9.84465D-02 -4.44431D+01 1.34694D+01 - 9 -9.97607D-03 1.11030D-02 1.28333D-02 -5.09422D-02 -2.12499D-03 -1.50126D-02 6.80523D+00 1.59442D+00 1.24127D+00 - 10 -2.94163D+00 9.04812D-01 7.88092D-01 -5.89104D+00 2.91901D+00 -1.51003D+00 1.69217D-01 -2.34200D-01 -8.16103D-02 3.00123D+01 - 11 1.83528D+00 -2.73243D+00 -7.86580D-01 -5.88894D-01 2.22142D+00 -1.33494D+00 2.33094D-01 -3.43828D-01 -1.59526D-01 4.42240D+00 - 12 1.20053D+00 -3.99469D-01 -2.19999D+00 7.85415D-01 -1.57420D+00 1.79904D+00 6.52553D-02 -1.77543D-01 -3.42032D-02 -5.47961D+00 - 13 -4.53167D-01 -1.16281D-01 5.11252D-01 -1.17773D-01 -1.55154D-01 1.78990D-01 -2.77924D-02 6.29521D-04 7.27247D-03 -1.98822D+00 - 14 5.80795D-02 7.65825D-02 -1.05162D-01 2.51115D-01 -1.61236D-01 4.88139D-01 1.87638D-02 1.10168D-02 5.02457D-03 -1.98460D+00 - 15 6.09367D-01 -9.97013D-02 -3.87081D-01 -1.65870D-01 5.18222D-01 3.53858D-01 2.08901D-02 -9.98852D-03 8.85544D-03 2.03608D+00 - 16 2.09430D-01 -1.54424D-01 -9.73978D-02 -3.05678D+00 2.04084D+00 4.64825D-01 -2.42590D-01 -8.12430D-01 -3.18324D-01 -3.97963D+00 - 17 -1.61024D-01 -1.06408D+00 -7.50760D-01 1.44996D+00 -3.91130D+00 -9.70765D-01 8.52099D-02 -1.41578D+00 -4.62550D-01 -1.38785D+00 - 18 -1.49077D-01 -1.13268D+00 -8.27590D-02 2.29101D-01 -5.08748D-01 -1.67185D+00 8.63813D-03 -5.18799D-01 -2.77519D-01 -4.42263D-01 - 19 -3.55281D-01 2.43697D-01 -5.22229D-01 -1.20886D+00 4.16449D-01 -5.47036D-01 4.82266D-02 6.42452D-03 5.75342D-03 -1.54503D-01 - 20 6.91548D-02 2.11776D-02 3.68701D-02 1.11860D+00 -4.56739D+00 3.25076D+00 1.03665D-02 -1.83205D-02 7.23859D-03 -2.74745D-01 - 21 -6.12484D-01 7.53311D-02 -4.32302D-01 -1.09102D+00 3.36201D+00 -3.66134D+00 4.45686D-02 -8.30351D-03 1.49537D-02 2.80725D-01 - 22 -1.88666D-02 -2.71260D-02 1.63673D-02 1.43455D-01 -3.52176D-01 -8.58792D-02 -3.32357D+02 4.72127D+01 -6.10655D+00 -3.39498D-01 - 23 2.50393D-02 -5.21028D-03 -6.84857D-03 1.03748D-01 -2.90226D-01 -1.55687D-01 4.36589D+01 -9.25777D+00 -1.83576D-01 8.73827D-02 - 24 1.06906D-02 8.10586D-03 9.74522D-03 2.95242D-02 -2.05257D-01 -3.39852D-02 -7.41712D+00 7.02490D-02 -5.49126D-01 3.14664D-02 + 1 3.06951D+00 + 2 -7.11956D-02 2.76150D+00 + 3 1.95231D-01 1.35083D+00 2.59589D+00 + 4 -3.54867D+00 -6.50370D-01 -1.02376D+00 2.69041D+01 + 5 -1.56213D+00 -2.03879D+00 -6.11492D-01 -5.17018D+00 2.63959D+01 + 6 -1.31035D+00 -8.73118D-02 -2.28972D+00 4.63017D+00 -5.54001D+00 1.74381D+01 + 7 -1.30125D-02 3.00619D-02 -1.65475D-02 -1.93652D-01 6.38922D-01 1.83061D-01 3.33095D+02 + 8 8.14885D-03 3.26007D-02 -1.12420D-03 -5.33862D-02 -1.63284D-01 -9.80456D-02 -4.43092D+01 1.34278D+01 + 9 -9.86442D-03 1.12098D-02 1.27917D-02 -5.08459D-02 -2.61088D-03 -1.47582D-02 6.80165D+00 1.59795D+00 1.23668D+00 + 10 -2.94326D+00 9.05386D-01 7.89167D-01 -5.89012D+00 2.91801D+00 -1.50926D+00 1.69268D-01 -2.34437D-01 -8.18208D-02 3.00141D+01 + 11 1.83520D+00 -2.73225D+00 -7.88951D-01 -5.86334D-01 2.21695D+00 -1.33589D+00 2.33552D-01 -3.43777D-01 -1.59745D-01 4.41536D+00 + 12 1.20269D+00 -4.00312D-01 -2.20293D+00 7.85263D-01 -1.57601D+00 1.79941D+00 6.54177D-02 -1.77569D-01 -3.43053D-02 -5.47758D+00 + 13 -4.52965D-01 -1.20111D-01 5.10852D-01 -1.16692D-01 -1.57974D-01 1.93173D-01 -2.77759D-02 1.27424D-02 1.15793D-02 -1.98856D+00 + 14 5.82604D-02 7.59719D-02 -1.05072D-01 2.50889D-01 -1.60144D-01 4.88528D-01 1.87306D-02 1.09296D-02 5.02788D-03 -1.98209D+00 + 15 6.08616D-01 -1.00470D-01 -3.86210D-01 -1.65670D-01 5.19680D-01 3.53689D-01 2.08492D-02 -1.00411D-02 8.85734D-03 2.03403D+00 + 16 2.09803D-01 -1.54448D-01 -9.76435D-02 -3.05664D+00 2.04091D+00 4.64529D-01 -2.41763D-01 -8.12062D-01 -3.18066D-01 -3.98163D+00 + 17 -1.61309D-01 -1.06365D+00 -7.51192D-01 1.44951D+00 -3.91211D+00 -9.70609D-01 8.64705D-02 -1.41707D+00 -4.63010D-01 -1.38843D+00 + 18 -1.49335D-01 -1.13334D+00 -8.29494D-02 2.29078D-01 -5.08070D-01 -1.67149D+00 9.19240D-03 -5.19215D-01 -2.77689D-01 -4.42544D-01 + 19 -3.54126D-01 2.47583D-01 -5.22241D-01 -1.20862D+00 4.17078D-01 -5.59012D-01 4.84995D-02 -5.54555D-03 1.50027D-03 -1.52274D-01 + 20 6.90388D-02 2.12412D-02 3.69166D-02 1.11695D+00 -4.56768D+00 3.25252D+00 1.03215D-02 -1.84348D-02 7.27399D-03 -2.74003D-01 + 21 -6.12246D-01 7.51730D-02 -4.31866D-01 -1.08964D+00 3.36402D+00 -3.66274D+00 4.45366D-02 -8.32511D-03 1.49711D-02 2.81164D-01 + 22 -1.87290D-02 -2.68210D-02 1.62158D-02 1.43355D-01 -3.51394D-01 -8.54023D-02 -3.32419D+02 4.70765D+01 -6.10342D+00 -3.38980D-01 + 23 2.49735D-02 -5.41929D-03 -6.73957D-03 1.03919D-01 -2.90106D-01 -1.55576D-01 4.35204D+01 -9.21229D+00 -1.85875D-01 8.71330D-02 + 24 1.07899D-02 8.15376D-03 9.67323D-03 2.97641D-02 -2.05649D-01 -3.39221D-02 -7.41532D+00 6.74197D-02 -5.43973D-01 3.13575D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.37150D+01 - 12 -3.94947D+00 1.70219D+01 - 13 -1.28673D+00 1.47739D+00 1.46794D+00 - 14 -3.89482D+00 2.90693D+00 8.34998D-01 1.54050D+00 - 15 2.89837D+00 -3.55764D+00 -1.28114D+00 -1.11383D+00 1.82780D+00 - 16 -1.99420D+00 -7.88568D-01 -1.55099D-01 -2.69839D-01 1.45612D-02 2.78965D+00 - 17 -2.95087D+00 -8.59226D-01 -1.44562D-01 -3.21897D-02 6.05716D-02 2.68450D-01 4.95814D+00 - 18 -5.00947D-01 -1.71055D+00 1.21505D-01 7.58719D-02 -2.93462D-02 2.55904D-01 1.69740D+00 1.63609D+00 - 19 1.30981D-01 -6.05386D-02 -6.93828D-02 3.36771D-02 -5.04824D-02 -3.44514D-02 1.36857D-01 -9.73690D-02 9.68197D-01 - 20 -1.28108D-01 5.13424D-01 -2.01093D-02 -4.72166D-02 -1.41385D-01 2.66065D-01 -1.46176D-01 1.15193D-01 -6.31765D-01 1.95232D+00 - 21 4.63012D-01 3.57298D-01 9.24123D-03 -1.46754D-01 -2.07423D-01 -1.47067D-03 7.17895D-02 -3.23759D-02 9.02427D-01 -1.44415D+00 - 22 -5.89968D-01 -1.98398D-01 3.05243D-02 -1.13807D-02 -3.56128D-02 -1.38641D-01 -4.08088D-01 -1.39332D-01 -2.16912D-02 -3.24721D-03 - 23 -2.85490D-02 1.62017D-02 -1.77478D-02 -1.87231D-02 6.57600D-03 4.80149D-01 -1.52741D+00 -4.72991D-01 -4.04195D-03 1.50433D-02 - 24 -4.50252D-02 -2.82884D-02 -3.06852D-03 9.50069D-03 2.00685D-02 1.75439D-01 -5.56230D-01 -2.79011D-01 -9.57900D-03 1.18663D-02 + 11 2.37077D+01 + 12 -3.94258D+00 1.70264D+01 + 13 -1.28645D+00 1.48922D+00 1.46395D+00 + 14 -3.89124D+00 2.90548D+00 8.35627D-01 1.53949D+00 + 15 2.89698D+00 -3.55692D+00 -1.28228D+00 -1.11315D+00 1.82728D+00 + 16 -1.99590D+00 -7.89293D-01 -1.55466D-01 -2.69817D-01 1.48332D-02 2.79032D+00 + 17 -2.95109D+00 -8.59555D-01 -1.44789D-01 -3.21066D-02 6.06106D-02 2.68785D-01 4.95908D+00 + 18 -5.00512D-01 -1.71015D+00 1.21601D-01 7.57731D-02 -2.95723D-02 2.56200D-01 1.69815D+00 1.63658D+00 + 19 1.33457D-01 -7.43299D-02 -6.67145D-02 2.99205D-02 -4.57046D-02 -3.31695D-02 1.46567D-01 -9.29950D-02 9.63317D-01 + 20 -1.27263D-01 5.14017D-01 -2.01485D-02 -4.75253D-02 -1.41455D-01 2.66071D-01 -1.46370D-01 1.15183D-01 -6.32567D-01 1.95262D+00 + 21 4.64111D-01 3.57387D-01 9.25872D-03 -1.47024D-01 -2.07696D-01 -1.49144D-03 7.18154D-02 -3.25578D-02 9.03918D-01 -1.44498D+00 + 22 -5.90266D-01 -1.98433D-01 3.04059D-02 -1.15633D-02 -3.54467D-02 -1.39334D-01 -4.08707D-01 -1.39519D-01 -2.17719D-02 -3.37872D-03 + 23 -2.86051D-02 1.64357D-02 -1.77013D-02 -1.87929D-02 6.43477D-03 4.80614D-01 -1.52850D+00 -4.73658D-01 -4.05694D-03 1.49764D-02 + 24 -4.49203D-02 -2.83626D-02 -3.11735D-03 9.55381D-03 2.00831D-02 1.75570D-01 -5.56619D-01 -2.79154D-01 -9.64537D-03 1.18996D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.91586D+00 - 22 -1.30637D-02 3.32945D+02 - 23 -8.20907D-03 -4.51046D+01 1.36300D+01 - 24 5.86441D-03 6.87105D+00 1.58164D+00 1.25343D+00 + 21 1.91636D+00 + 22 -1.32170D-02 3.33008D+02 + 23 -8.23813D-03 -4.49672D+01 1.35883D+01 + 24 5.87471D-03 6.86858D+00 1.58547D+00 1.24879D+00 @@ -20012,119 +17514,119 @@ task dft frequencies 1 2 3 4 5 6 - Frequency -59.97 -10.92 6.89 9.05 13.63 27.76 + Frequency -59.96 -8.65 -1.21 10.35 13.80 27.51 - 1 0.00506 0.08220 0.04326 0.02464 -0.22524 -0.00597 - 2 0.00368 -0.03837 0.05409 -0.21198 -0.02116 -0.07361 - 3 -0.02653 0.13138 -0.13502 -0.01268 0.02541 0.01381 - 4 0.03908 0.08189 0.05106 0.00475 -0.12957 0.06475 - 5 -0.08501 0.02472 0.07953 -0.16091 -0.03435 -0.07457 - 6 -0.01065 0.07756 -0.17029 -0.02628 -0.11485 -0.09578 - 7 0.42790 0.00419 -0.00751 -0.03684 0.01019 0.11483 - 8 -0.32061 0.01831 0.00827 -0.11443 -0.03343 0.01253 - 9 0.42703 0.05476 -0.02843 -0.18098 -0.05624 -0.13891 - 10 0.05205 0.06789 0.03417 0.00127 -0.13205 0.08226 - 11 0.02170 -0.06748 -0.02273 -0.19366 -0.01298 0.06479 - 12 0.02037 0.15085 -0.04408 -0.07006 0.14654 -0.04998 - 13 0.01415 0.14323 0.12981 0.00144 -0.02643 0.05292 - 14 0.01126 -0.07697 -0.09278 -0.15712 -0.01059 0.21270 - 15 -0.01157 0.18850 -0.05276 -0.03414 0.21509 0.07454 - 16 0.09233 0.04523 0.01210 -0.01521 -0.08211 0.15122 - 17 -0.05596 -0.01007 0.02090 -0.15919 -0.02566 0.01655 - 18 0.05298 0.09187 -0.07221 -0.09409 0.00267 -0.17631 - 19 -0.00803 0.16245 0.15500 0.00421 -0.02063 0.03481 - 20 -0.12367 0.05401 0.05329 -0.11055 -0.03989 0.00685 - 21 -0.04223 0.08611 -0.22905 0.02888 -0.15294 0.00097 - 22 0.46050 0.00043 -0.01053 -0.03971 0.01048 0.12624 - 23 -0.10839 -0.00625 -0.00899 -0.13306 -0.02199 0.06690 - 24 0.24354 0.07343 0.00423 -0.16709 0.00852 -0.32880 + 1 0.00510 0.08385 0.04495 0.00168 -0.22535 -0.01175 + 2 0.00405 -0.09668 -0.02771 -0.19701 -0.03510 -0.07319 + 3 -0.02734 0.11997 -0.14813 0.01127 0.01908 0.01740 + 4 0.03917 0.08066 0.04364 -0.02670 -0.13241 0.05969 + 5 -0.08521 -0.01962 0.00562 -0.17611 -0.04694 -0.07620 + 6 -0.01123 0.05855 -0.17614 0.03788 -0.11809 -0.09164 + 7 0.42776 -0.00414 -0.01912 -0.03132 0.00555 0.11472 + 8 -0.32086 -0.01558 -0.03678 -0.10577 -0.04243 0.01209 + 9 0.42807 0.00017 -0.10626 -0.15469 -0.07152 -0.13599 + 10 0.05231 0.06557 0.02982 -0.01959 -0.13472 0.07793 + 11 0.02180 -0.11883 -0.08245 -0.14374 -0.02635 0.06772 + 12 0.02001 0.12472 -0.09584 -0.09032 0.13574 -0.04786 + 13 0.01563 0.14021 0.10356 -0.08594 -0.03142 0.04662 + 14 0.01142 -0.11684 -0.12542 -0.08240 -0.02283 0.21794 + 15 -0.01097 0.17279 -0.09187 -0.07177 0.20394 0.07769 + 16 0.09269 0.04001 0.00731 -0.02400 -0.08620 0.14833 + 17 -0.05590 -0.05359 -0.03923 -0.14367 -0.03784 0.01720 + 18 0.05253 0.05637 -0.12145 -0.07373 -0.00574 -0.17388 + 19 -0.00913 0.16452 0.12031 -0.09549 -0.02695 0.02627 + 20 -0.12366 0.02361 0.00039 -0.12899 -0.05088 0.00594 + 21 -0.04211 0.08097 -0.20393 0.10926 -0.15326 0.00691 + 22 0.46054 -0.00849 -0.02220 -0.03172 0.00549 0.12661 + 23 -0.10729 -0.04398 -0.05574 -0.10994 -0.03295 0.06938 + 24 0.24048 0.02256 -0.08164 -0.16452 -0.00284 -0.33106 7 8 9 10 11 12 - Frequency 58.36 81.37 90.43 101.62 161.49 223.68 + Frequency 58.42 79.42 89.73 101.05 161.44 223.67 - 1 -0.01450 0.01171 0.00090 -0.01082 0.00440 -0.12275 - 2 -0.07335 0.08186 -0.02579 -0.02794 0.00303 0.01700 - 3 0.01602 -0.14383 -0.06445 -0.02477 -0.14406 -0.00208 - 4 -0.06234 -0.02331 0.01542 -0.00287 0.00625 0.04776 - 5 0.08337 -0.00989 -0.05379 -0.02174 -0.05736 -0.03829 - 6 -0.05132 -0.03262 -0.06062 -0.03650 -0.10222 -0.15121 - 7 0.23221 0.10665 -0.18127 -0.39144 -0.02615 -0.00555 - 8 -0.21520 -0.04234 0.05633 -0.17212 -0.13023 0.05549 - 9 0.16564 -0.05781 -0.09108 0.77533 -0.11250 0.01249 - 10 -0.08541 -0.00933 0.02755 -0.00123 -0.01556 0.05039 - 11 -0.06867 -0.03811 -0.00629 -0.01700 -0.05446 0.02557 - 12 -0.07958 -0.03190 -0.06051 -0.03059 -0.10161 0.15353 - 13 -0.03922 0.18932 0.08152 0.02326 -0.05892 -0.08611 - 14 -0.01941 -0.06729 0.06783 0.02436 0.13413 -0.14250 - 15 -0.00142 0.08955 0.04649 0.02481 0.02343 -0.02863 - 16 -0.14827 -0.02938 0.04814 0.00481 -0.02906 0.24578 - 17 0.03647 -0.01540 -0.02431 -0.01770 -0.19918 -0.03331 - 18 -0.14404 0.00679 -0.07673 -0.04157 0.15806 0.00493 - 19 0.02145 -0.20116 -0.07045 -0.01354 0.09137 -0.04561 - 20 0.22221 0.03449 -0.00224 0.00817 0.11238 0.16055 - 21 0.06644 0.08884 0.03124 0.00056 0.02544 0.02516 - 22 0.25477 0.12768 -0.24990 -0.34575 -0.02714 -0.01968 - 23 -0.05129 0.08136 -0.32238 0.01854 -0.13848 -0.05113 - 24 0.16363 -0.25918 0.73536 -0.21564 -0.10147 -0.01455 + 1 -0.01538 0.01296 0.00116 -0.01102 0.00397 -0.12283 + 2 -0.07219 0.07985 -0.02754 -0.02962 0.00312 0.01692 + 3 0.01378 -0.14368 -0.05689 -0.02760 -0.14420 -0.00250 + 4 -0.06340 -0.02195 0.01656 -0.00219 0.00567 0.04768 + 5 0.08341 -0.01314 -0.05303 -0.02485 -0.05736 -0.03842 + 6 -0.05217 -0.03251 -0.05648 -0.03932 -0.10191 -0.15133 + 7 0.23233 0.09315 -0.16240 -0.40348 -0.02470 -0.00546 + 8 -0.21557 -0.03927 0.06707 -0.16788 -0.12984 0.05541 + 9 0.16704 -0.06258 -0.13395 0.76791 -0.11267 0.01244 + 10 -0.08621 -0.00766 0.02817 0.00002 -0.01605 0.05039 + 11 -0.06850 -0.03967 -0.00367 -0.01731 -0.05432 0.02552 + 12 -0.08040 -0.03313 -0.05771 -0.03369 -0.10179 0.15329 + 13 -0.03801 0.19259 0.07244 0.02632 -0.05921 -0.08602 + 14 -0.01995 -0.06605 0.06978 0.02835 0.13438 -0.14241 + 15 -0.00170 0.09256 0.04176 0.02702 0.02298 -0.02864 + 16 -0.14914 -0.02709 0.04944 0.00724 -0.02978 0.24573 + 17 0.03664 -0.01746 -0.02309 -0.01932 -0.19909 -0.03351 + 18 -0.14437 0.00646 -0.07407 -0.04508 0.15801 0.00499 + 19 0.01843 -0.20391 -0.06283 -0.01672 0.09125 -0.04553 + 20 0.22200 0.03264 -0.00477 0.00762 0.11233 0.16068 + 21 0.06601 0.09258 0.02919 0.00226 0.02535 0.02518 + 22 0.25494 0.11140 -0.23405 -0.36213 -0.02566 -0.01956 + 23 -0.05093 0.06889 -0.32602 -0.00081 -0.13784 -0.05138 + 24 0.16385 -0.23437 0.75436 -0.17196 -0.10113 -0.01468 13 14 15 16 17 18 - Frequency 280.82 287.42 333.17 449.39 565.86 624.79 + Frequency 280.77 287.48 333.12 449.52 565.64 624.93 - 1 0.23387 -0.02435 0.01554 -0.01441 -0.00272 -0.02133 - 2 -0.02853 -0.17436 0.15897 -0.11644 -0.00074 0.00290 - 3 0.00623 0.11295 0.17532 -0.10255 -0.00000 -0.00045 - 4 0.11129 -0.02523 0.04055 -0.05179 0.01740 -0.17931 - 5 0.11404 0.05229 0.05077 0.06075 0.00251 0.20554 - 6 -0.08700 -0.03945 0.01193 0.09490 -0.00911 0.60634 - 7 0.00070 0.01273 -0.07549 -0.05726 -0.21594 0.00902 - 8 0.00063 0.07135 -0.45490 -0.39214 -0.63094 0.00314 - 9 -0.00136 0.01450 -0.16134 -0.14236 -0.22599 0.00158 - 10 0.07213 0.04092 -0.02797 0.06160 0.01564 -0.20337 - 11 -0.13722 0.04101 0.06300 0.04589 -0.00848 -0.15312 - 12 0.09321 -0.03697 0.00936 0.09841 0.00606 -0.61398 - 13 -0.14681 0.14422 0.04631 -0.01359 -0.00129 -0.01262 - 14 -0.00792 0.06301 0.00943 -0.00474 -0.00112 -0.02280 - 15 0.13102 -0.11615 -0.04077 0.01152 -0.00019 0.05192 - 16 0.02043 -0.00588 -0.00960 0.02894 0.03639 0.09043 - 17 -0.00189 -0.02185 -0.07458 0.22725 -0.00397 -0.01225 - 18 -0.00117 0.13269 -0.04996 0.09221 0.00130 0.00188 - 19 -0.13378 -0.11895 -0.03744 0.01174 -0.00143 -0.00395 - 20 0.04494 0.09974 0.01910 -0.00879 0.00100 0.02503 - 21 -0.13565 -0.12388 -0.03919 0.01307 0.00040 -0.05225 - 22 -0.00087 0.01255 -0.07406 -0.05538 -0.04724 0.00755 - 23 -0.01173 0.07189 -0.46164 -0.40010 0.65905 -0.00798 - 24 -0.00604 0.01149 -0.16536 -0.14892 0.22292 -0.00135 + 1 0.23382 -0.02361 0.01582 -0.01446 -0.00272 -0.02136 + 2 -0.02844 -0.17391 0.15954 -0.11629 -0.00074 0.00288 + 3 0.00550 0.11389 0.17510 -0.10263 -0.00005 -0.00051 + 4 0.11134 -0.02462 0.04076 -0.05169 0.01743 -0.17912 + 5 0.11362 0.05283 0.05069 0.06086 0.00248 0.20602 + 6 -0.08708 -0.03984 0.01193 0.09507 -0.00906 0.60675 + 7 0.00074 0.01163 -0.07546 -0.05708 -0.21572 0.00902 + 8 0.00051 0.06882 -0.45544 -0.39230 -0.63093 0.00319 + 9 -0.00138 0.01358 -0.16151 -0.14244 -0.22595 0.00160 + 10 0.07208 0.04100 -0.02821 0.06157 0.01562 -0.20338 + 11 -0.13749 0.04091 0.06271 0.04588 -0.00852 -0.15270 + 12 0.09310 -0.03695 0.00963 0.09834 0.00619 -0.61361 + 13 -0.14746 0.14384 0.04492 -0.01370 -0.00160 -0.01260 + 14 -0.00804 0.06301 0.00923 -0.00472 -0.00112 -0.02278 + 15 0.13140 -0.11591 -0.04032 0.01155 -0.00017 0.05191 + 16 0.02051 -0.00573 -0.00957 0.02889 0.03643 0.09040 + 17 -0.00187 -0.02191 -0.07460 0.22718 -0.00396 -0.01237 + 18 -0.00152 0.13271 -0.05039 0.09218 0.00127 0.00182 + 19 -0.13313 -0.11954 -0.03667 0.01225 -0.00114 -0.00392 + 20 0.04481 0.09972 0.01886 -0.00884 0.00099 0.02502 + 21 -0.13539 -0.12427 -0.03886 0.01314 0.00042 -0.05224 + 22 -0.00084 0.01153 -0.07398 -0.05520 -0.04759 0.00755 + 23 -0.01195 0.06993 -0.46181 -0.40030 0.65909 -0.00792 + 24 -0.00606 0.01070 -0.16538 -0.14897 0.22293 -0.00134 19 20 21 22 23 24 - Frequency 682.01 746.83 814.00 896.72 1073.21 4232.83 + Frequency 682.13 746.82 813.99 896.70 1073.14 4232.97 - 1 -0.00173 -0.09974 0.00671 -0.02745 -0.00110 -0.00000 - 2 -0.02226 0.01370 0.05202 0.00375 -0.00609 -0.00002 - 3 -0.06455 -0.00208 0.02144 -0.00057 0.01382 0.00001 - 4 -0.11693 0.51457 -0.51806 0.38602 -0.45579 0.00035 - 5 0.23676 0.42991 -0.44080 -0.48257 0.44491 -0.00105 - 6 0.59574 0.02545 0.09035 0.26993 -0.26351 -0.00026 - 7 0.00165 0.00863 0.00039 -0.00528 -0.00086 -0.69740 - 8 0.01587 0.00775 0.00130 -0.00445 -0.00009 0.09751 - 9 0.00672 0.00435 0.00196 -0.00310 -0.00050 -0.01306 - 10 0.15277 0.38071 0.37689 0.51097 0.56934 -0.00060 - 11 0.20021 -0.55263 -0.56290 0.35961 0.30487 -0.00093 - 12 0.60106 -0.00704 0.10848 -0.25199 -0.24285 -0.00029 - 13 0.01127 0.00135 0.00667 -0.02536 -0.01868 0.00002 - 14 0.02362 0.02917 0.02957 -0.03886 -0.03129 -0.00001 - 15 -0.02258 -0.01781 -0.02425 0.03872 0.02950 -0.00002 - 16 -0.01172 -0.02497 0.00437 -0.06201 -0.00488 -0.00002 - 17 -0.09548 0.00340 0.03210 0.00856 -0.03536 -0.00019 - 18 -0.06398 -0.00052 -0.00184 -0.00124 -0.00049 -0.00006 - 19 -0.00353 -0.00723 0.00252 -0.01242 0.00835 -0.00003 - 20 0.02580 -0.02833 0.03019 0.04403 -0.03498 -0.00000 - 21 -0.02298 0.01769 -0.02437 -0.03946 0.03000 -0.00002 - 22 0.00328 0.00640 -0.00035 -0.00423 0.00059 0.69788 - 23 0.02081 -0.00972 0.00109 0.00407 -0.00083 -0.09452 - 24 0.00774 -0.00471 0.00251 0.00300 -0.00059 0.01453 + 1 -0.00183 -0.09972 0.00666 -0.02751 -0.00111 -0.00000 + 2 -0.02230 0.01374 0.05199 0.00380 -0.00607 -0.00002 + 3 -0.06460 -0.00200 0.02142 -0.00055 0.01383 0.00001 + 4 -0.11601 0.51511 -0.51831 0.38532 -0.45581 0.00035 + 5 0.23764 0.42979 -0.43980 -0.48275 0.44511 -0.00105 + 6 0.59507 0.02464 0.09088 0.27008 -0.26378 -0.00026 + 7 0.00168 0.00863 0.00042 -0.00528 -0.00086 -0.69744 + 8 0.01598 0.00777 0.00129 -0.00447 -0.00012 0.09721 + 9 0.00675 0.00434 0.00198 -0.00309 -0.00052 -0.01306 + 10 0.15315 0.38004 0.37647 0.51170 0.56929 -0.00060 + 11 0.20009 -0.55272 -0.56356 0.35907 0.30440 -0.00093 + 12 0.60138 -0.00763 0.10893 -0.25187 -0.24282 -0.00029 + 13 0.01162 0.00134 0.00676 -0.02533 -0.01875 0.00003 + 14 0.02365 0.02915 0.02962 -0.03881 -0.03125 -0.00001 + 15 -0.02262 -0.01779 -0.02433 0.03868 0.02948 -0.00002 + 16 -0.01183 -0.02495 0.00447 -0.06203 -0.00488 -0.00003 + 17 -0.09551 0.00347 0.03206 0.00855 -0.03536 -0.00019 + 18 -0.06394 -0.00046 -0.00187 -0.00126 -0.00049 -0.00006 + 19 -0.00396 -0.00725 0.00248 -0.01238 0.00843 -0.00003 + 20 0.02572 -0.02839 0.03017 0.04405 -0.03499 -0.00000 + 21 -0.02288 0.01775 -0.02439 -0.03947 0.03004 -0.00002 + 22 0.00329 0.00639 -0.00032 -0.00423 0.00059 0.69793 + 23 0.02083 -0.00972 0.00106 0.00406 -0.00082 -0.09422 + 24 0.00773 -0.00472 0.00250 0.00301 -0.00060 0.01452 @@ -20132,30 +17634,30 @@ task dft frequencies Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -59.972 || 0.234 -0.320 0.048 - 2 -10.915 || 0.481 -0.062 0.566 - 3 6.893 || 0.376 0.023 -0.531 - 4 9.045 || 0.027 0.741 0.204 - 5 13.631 || -0.334 -0.120 0.089 - 6 27.759 || -0.364 -0.224 0.221 - 7 58.359 || -0.222 0.158 -0.086 - 8 81.369 || 0.053 0.311 0.449 - 9 90.432 || 0.015 -0.152 -0.167 - 10 101.621 || -0.129 -0.112 -0.053 - 11 161.491 || -0.083 -0.531 -0.496 - 12 223.677 || -0.236 0.039 -0.000 - 13 280.818 || -1.222 0.173 -0.024 - 14 287.422 || -0.034 -0.151 0.607 - 15 333.167 || 0.087 0.280 -0.304 - 16 449.389 || -0.085 -0.936 0.028 - 17 565.862 || -0.436 0.000 -0.052 - 18 624.791 || 1.091 -0.148 0.021 - 19 682.011 || 0.087 0.476 -0.953 - 20 746.827 || -2.850 0.393 -0.056 - 21 814.003 || 0.430 2.888 -1.681 - 22 896.719 || -0.353 0.047 -0.005 - 23 1073.207 || -0.327 -2.199 1.435 - 24 4232.831 || -0.115 -0.868 -0.090 + 1 -59.961 || 0.234 -0.320 0.045 + 2 -8.651 || 0.466 -0.261 0.470 + 3 -1.213 || -0.290 0.244 0.656 + 4 10.355 || 0.269 0.634 0.100 + 5 13.799 || -0.356 -0.178 0.054 + 6 27.508 || -0.338 -0.228 0.206 + 7 58.423 || -0.226 0.156 -0.091 + 8 79.417 || 0.053 0.323 0.454 + 9 89.734 || 0.023 -0.135 -0.148 + 10 101.047 || -0.130 -0.121 -0.060 + 11 161.435 || -0.083 -0.531 -0.495 + 12 223.671 || -0.236 0.038 -0.001 + 13 280.773 || -1.219 0.173 -0.026 + 14 287.477 || -0.038 -0.152 0.605 + 15 333.122 || 0.089 0.278 -0.301 + 16 449.519 || -0.086 -0.936 0.028 + 17 565.638 || -0.436 0.001 -0.052 + 18 624.931 || 1.091 -0.150 0.022 + 19 682.133 || 0.083 0.475 -0.952 + 20 746.822 || -2.850 0.392 -0.055 + 21 813.993 || 0.430 2.887 -1.684 + 22 896.698 || -0.357 0.049 -0.006 + 23 1073.139 || -0.328 -2.197 1.436 + 24 4232.973 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -20166,30 +17668,30 @@ task dft frequencies Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -59.972 || 0.006893 0.159 6.720 1.054 - 2 -10.915 || 0.024086 0.556 23.480 3.682 - 3 6.893 || 0.018350 0.423 17.888 2.806 - 4 9.045 || 0.025604 0.591 24.960 3.915 - 5 13.631 || 0.005792 0.134 5.646 0.885 - 6 27.759 || 0.010019 0.231 9.767 1.532 - 7 58.359 || 0.003545 0.082 3.456 0.542 - 8 81.369 || 0.013063 0.301 12.734 1.997 - 9 90.432 || 0.002217 0.051 2.161 0.339 - 10 101.621 || 0.001392 0.032 1.357 0.213 - 11 161.491 || 0.023164 0.534 22.582 3.542 - 12 223.677 || 0.002471 0.057 2.409 0.378 - 13 280.818 || 0.065990 1.522 64.330 10.089 - 14 287.422 || 0.017017 0.393 16.589 2.602 - 15 333.167 || 0.007720 0.178 7.526 1.180 - 16 449.389 || 0.038315 0.884 37.351 5.858 - 17 565.862 || 0.008345 0.193 8.135 1.276 - 18 624.791 || 0.052538 1.212 51.217 8.033 - 19 682.011 || 0.049573 1.144 48.326 7.579 - 20 746.827 || 0.359006 8.283 349.977 54.889 - 21 814.003 || 0.492066 11.352 479.691 75.232 - 22 896.719 || 0.005497 0.127 5.359 0.840 - 23 1073.207 || 0.303521 7.002 295.887 46.405 - 24 4232.831 || 0.033567 0.774 32.723 5.132 + 1 -59.961 || 0.006921 0.160 6.747 1.058 + 2 -8.651 || 0.021954 0.506 21.402 3.357 + 3 -1.213 || 0.024881 0.574 24.255 3.805 + 4 10.355 || 0.021017 0.485 20.488 3.214 + 5 13.799 || 0.006998 0.161 6.822 1.070 + 6 27.508 || 0.009073 0.209 8.845 1.387 + 7 58.423 || 0.003626 0.084 3.535 0.555 + 8 79.417 || 0.013573 0.313 13.232 2.076 + 9 89.734 || 0.001760 0.041 1.716 0.269 + 10 101.047 || 0.001520 0.035 1.482 0.232 + 11 161.435 || 0.023131 0.534 22.550 3.537 + 12 223.671 || 0.002473 0.057 2.411 0.378 + 13 280.773 || 0.065732 1.516 64.079 10.052 + 14 287.477 || 0.016935 0.391 16.509 2.590 + 15 333.122 || 0.007630 0.176 7.438 1.167 + 16 449.519 || 0.038307 0.884 37.344 5.858 + 17 565.638 || 0.008347 0.193 8.137 1.276 + 18 624.931 || 0.052605 1.214 51.282 8.045 + 19 682.133 || 0.049386 1.139 48.144 7.552 + 20 746.822 || 0.358745 8.277 349.723 54.862 + 21 813.993 || 0.492207 11.356 479.827 75.272 + 22 896.698 || 0.005643 0.130 5.501 0.863 + 23 1073.139 || 0.303324 6.998 295.695 46.387 + 24 4232.973 || 0.033580 0.775 32.735 5.135 ---------------------------------------------------------------------------- @@ -20199,7 +17701,7 @@ task dft frequencies Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:3.6572D-34 + Projected Nuclear Hessian trans-rot subspace norm:1.6102D-33 (should be close to zero!) -------------------------------------------------------- @@ -20209,90 +17711,90 @@ task dft frequencies 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 3.07123D+00 - 2 -7.18871D-02 2.76204D+00 - 3 1.94707D-01 1.34806D+00 2.59566D+00 - 4 -3.55110D+00 -6.51396D-01 -1.02339D+00 2.68954D+01 - 5 -1.56776D+00 -2.04080D+00 -6.09657D-01 -5.16555D+00 2.63961D+01 - 6 -1.31116D+00 -9.18156D-02 -2.28708D+00 4.62784D+00 -5.52433D+00 1.74317D+01 - 7 -1.18312D-02 3.03184D-02 -2.48735D-02 -1.96264D-01 6.07179D-01 1.91158D-01 3.33040D+02 - 8 3.13197D-03 2.49273D-02 6.65020D-03 -7.97156D-02 -1.53176D-01 -7.02941D-02 -4.46124D+01 1.34962D+01 - 9 -9.78786D-03 4.71822D-04 1.06357D-02 -3.60338D-02 -2.10974D-02 -2.59397D-02 6.97992D+00 1.55813D+00 1.23642D+00 - 10 -2.94451D+00 9.05934D-01 7.91084D-01 -5.90322D+00 2.92758D+00 -1.51454D+00 1.70529D-01 -2.57591D-01 -7.32782D-02 3.00007D+01 - 11 1.83237D+00 -2.73007D+00 -7.83365D-01 -5.85362D-01 2.22871D+00 -1.32676D+00 2.08352D-01 -3.72540D-01 -1.59606D-01 4.43173D+00 - 12 1.19908D+00 -4.04448D-01 -2.19908D+00 7.88137D-01 -1.57096D+00 1.80246D+00 6.07563D-02 -1.81036D-01 -3.09808D-02 -5.47578D+00 - 13 -4.52372D-01 -1.16526D-01 5.12883D-01 -1.17116D-01 -1.55075D-01 1.81882D-01 -2.95949D-02 -6.89053D-03 1.25345D-02 -1.98737D+00 - 14 5.77247D-02 7.78914D-02 -1.04558D-01 2.53113D-01 -1.61459D-01 4.93391D-01 -1.71326D-03 -2.72091D-03 8.99940D-03 -1.97769D+00 - 15 6.09102D-01 -1.00505D-01 -3.86620D-01 -1.62645D-01 5.19186D-01 3.55660D-01 6.23367D-03 -8.47236D-03 1.08694D-02 2.04186D+00 - 16 2.10388D-01 -1.54133D-01 -9.62771D-02 -3.05685D+00 2.04574D+00 4.63450D-01 -2.45189D-01 -8.30732D-01 -3.06689D-01 -3.98000D+00 - 17 -1.62218D-01 -1.06189D+00 -7.52367D-01 1.45116D+00 -3.90816D+00 -9.73112D-01 6.62478D-02 -1.41938D+00 -4.58306D-01 -1.38468D+00 - 18 -1.49643D-01 -1.13391D+00 -8.33863D-02 2.28093D-01 -5.03695D-01 -1.67323D+00 2.21086D-02 -5.18286D-01 -2.74999D-01 -4.44895D-01 - 19 -3.55896D-01 2.44242D-01 -5.21579D-01 -1.21126D+00 4.21501D-01 -5.50078D-01 3.90524D-02 6.88751D-03 2.93095D-03 -1.57585D-01 - 20 6.68132D-02 2.18551D-02 3.65614D-02 1.11726D+00 -4.56872D+00 3.25042D+00 -1.95718D-02 -8.25242D-03 -1.85527D-03 -2.72735D-01 - 21 -6.12334D-01 7.43375D-02 -4.32548D-01 -1.09270D+00 3.36475D+00 -3.66218D+00 3.06177D-02 5.89458D-03 1.45808D-02 2.81522D-01 - 22 -1.84151D-02 -2.54848D-02 2.04199D-02 1.43869D-01 -3.33318D-01 -9.63301D-02 -3.32361D+02 4.71333D+01 -6.07640D+00 -3.38503D-01 - 23 2.13422D-02 -3.03334D-03 -5.93492D-03 1.04785D-01 -2.95076D-01 -1.46782D-01 4.35983D+01 -9.26232D+00 -1.88292D-01 9.91244D-02 - 24 1.14978D-02 -1.91159D-04 8.32850D-03 3.06187D-02 -1.93726D-01 -3.49440D-02 -7.32177D+00 4.99410D-02 -5.49134D-01 2.00070D-02 + 1 3.07032D+00 + 2 -7.28508D-02 2.76128D+00 + 3 1.95078D-01 1.34954D+00 2.59646D+00 + 4 -3.55140D+00 -6.49820D-01 -1.02266D+00 2.68921D+01 + 5 -1.56443D+00 -2.03850D+00 -6.10081D-01 -5.16566D+00 2.63941D+01 + 6 -1.31147D+00 -9.09273D-02 -2.28921D+00 4.62447D+00 -5.53066D+00 1.74369D+01 + 7 -1.16534D-02 3.10352D-02 -2.48122D-02 -1.96718D-01 6.06707D-01 1.90237D-01 3.33099D+02 + 8 3.49653D-03 2.46751D-02 6.75339D-03 -7.83892D-02 -1.51433D-01 -7.02101D-02 -4.44792D+01 1.34556D+01 + 9 -9.15776D-03 4.23450D-04 1.05069D-02 -3.48082D-02 -2.07878D-02 -2.63720D-02 6.97585D+00 1.56185D+00 1.23143D+00 + 10 -2.94619D+00 9.06707D-01 7.92507D-01 -5.90193D+00 2.92708D+00 -1.51311D+00 1.70696D-01 -2.57157D-01 -7.25681D-02 3.00029D+01 + 11 1.83272D+00 -2.72985D+00 -7.85959D-01 -5.82014D-01 2.22439D+00 -1.32936D+00 2.09118D-01 -3.73397D-01 -1.60638D-01 4.42542D+00 + 12 1.20167D+00 -4.05249D-01 -2.20182D+00 7.89024D-01 -1.57113D+00 1.80285D+00 5.99975D-02 -1.79488D-01 -3.12623D-02 -5.47282D+00 + 13 -4.52451D-01 -1.19865D-01 5.11073D-01 -1.15910D-01 -1.57198D-01 1.92337D-01 -2.87529D-02 5.59201D-03 1.57949D-02 -1.98754D+00 + 14 5.83526D-02 7.73649D-02 -1.04628D-01 2.53929D-01 -1.59667D-01 4.92197D-01 -1.94673D-03 -3.10510D-03 8.53043D-03 -1.97437D+00 + 15 6.08167D-01 -1.01171D-01 -3.85676D-01 -1.63032D-01 5.20375D-01 3.56599D-01 6.64106D-03 -8.27465D-03 1.13213D-02 2.03953D+00 + 16 2.10571D-01 -1.54079D-01 -9.64058D-02 -3.05715D+00 2.04567D+00 4.63499D-01 -2.44380D-01 -8.30464D-01 -3.06227D-01 -3.98229D+00 + 17 -1.63642D-01 -1.06142D+00 -7.52841D-01 1.44755D+00 -3.91084D+00 -9.71120D-01 6.75470D-02 -1.42159D+00 -4.58033D-01 -1.38783D+00 + 18 -1.50366D-01 -1.13455D+00 -8.36131D-02 2.26806D-01 -5.03758D-01 -1.67215D+00 2.27880D-02 -5.19124D-01 -2.74838D-01 -4.46184D-01 + 19 -3.54502D-01 2.47114D-01 -5.20867D-01 -1.21092D+00 4.20355D-01 -5.59005D-01 3.83079D-02 -5.39703D-03 -1.53469D-03 -1.55148D-01 + 20 6.69775D-02 2.18692D-02 3.67042D-02 1.11644D+00 -4.56851D+00 3.25228D+00 -1.96140D-02 -7.60683D-03 -1.84912D-03 -2.71353D-01 + 21 -6.12301D-01 7.41654D-02 -4.32159D-01 -1.09171D+00 3.36624D+00 -3.66385D+00 3.09285D-02 5.26477D-03 1.44401D-02 2.81499D-01 + 22 -1.81870D-02 -2.49168D-02 2.04652D-02 1.43749D-01 -3.32204D-01 -9.68059D-02 -3.32423D+02 4.69962D+01 -6.07397D+00 -3.37691D-01 + 23 2.15053D-02 -3.19432D-03 -5.88256D-03 1.05605D-01 -2.94744D-01 -1.47276D-01 4.34602D+01 -9.21680D+00 -1.90668D-01 9.93779D-02 + 24 1.18940D-02 -2.50932D-04 8.27369D-03 3.17455D-02 -1.93307D-01 -3.54038D-02 -7.31987D+00 4.76606D-02 -5.44340D-01 2.07667D-02 11 12 13 14 15 16 17 18 19 20 ----- ----- ----- ----- ----- - 11 2.37267D+01 - 12 -3.94891D+00 1.70177D+01 - 13 -1.28491D+00 1.47795D+00 1.46818D+00 - 14 -3.88783D+00 2.90216D+00 8.34970D-01 1.54472D+00 - 15 2.90239D+00 -3.55996D+00 -1.28057D+00 -1.11483D+00 1.82647D+00 - 16 -1.99505D+00 -7.87103D-01 -1.52478D-01 -2.69710D-01 1.66665D-02 2.78932D+00 - 17 -2.94784D+00 -8.58317D-01 -1.43094D-01 -3.34956D-02 6.01443D-02 2.68864D-01 4.95852D+00 - 18 -5.01147D-01 -1.71008D+00 1.22439D-01 7.45152D-02 -2.96558D-02 2.55057D-01 1.69896D+00 1.63696D+00 - 19 1.33280D-01 -6.01103D-02 -6.89939D-02 3.31288D-02 -4.93591D-02 -3.32279D-02 1.39824D-01 -9.76372D-02 9.69545D-01 - 20 -1.24640D-01 5.15608D-01 -2.00437D-02 -4.78853D-02 -1.40800D-01 2.67500D-01 -1.46821D-01 1.16425D-01 -6.29324D-01 1.95073D+00 - 21 4.64192D-01 3.60961D-01 1.23514D-02 -1.46504D-01 -2.06355D-01 -1.80593D-03 6.79827D-02 -3.27981D-02 9.03461D-01 -1.44584D+00 - 22 -5.86963D-01 -2.01015D-01 3.82393D-02 -4.84397D-03 -2.75529D-02 -1.42608D-01 -4.05479D-01 -1.48878D-01 -1.95992D-02 6.30475D-03 - 23 -1.50427D-02 1.50095D-02 -1.82834D-02 -1.44859D-02 6.31762D-03 4.83150D-01 -1.53000D+00 -4.71523D-01 -1.97136D-03 1.07221D-02 - 24 -5.82024D-02 -3.45528D-02 -2.49413D-03 2.70054D-03 1.71342D-02 1.72196D-01 -5.45874D-01 -2.75953D-01 -1.24831D-02 1.84765D-02 + 11 2.37188D+01 + 12 -3.94315D+00 1.70248D+01 + 13 -1.28381D+00 1.48851D+00 1.46499D+00 + 14 -3.88511D+00 2.90049D+00 8.36124D-01 1.54278D+00 + 15 2.90171D+00 -3.55904D+00 -1.28322D+00 -1.11351D+00 1.82536D+00 + 16 -1.99624D+00 -7.88047D-01 -1.53040D-01 -2.69332D-01 1.67559D-02 2.78982D+00 + 17 -2.94613D+00 -8.60479D-01 -1.45533D-01 -3.21894D-02 5.91430D-02 2.68545D-01 4.95934D+00 + 18 -4.99889D-01 -1.71049D+00 1.20574D-01 7.49174D-02 -3.03246D-02 2.55108D-01 1.69971D+00 1.63746D+00 + 19 1.33907D-01 -7.29901D-02 -6.61480D-02 2.96705D-02 -4.51909D-02 -3.24406D-02 1.46250D-01 -9.43604D-02 9.64151D-01 + 20 -1.24220D-01 5.17304D-01 -1.97375D-02 -4.81735D-02 -1.40774D-01 2.67525D-01 -1.47847D-01 1.16019D-01 -6.29932D-01 1.95153D+00 + 21 4.65575D-01 3.60071D-01 9.59126D-03 -1.46896D-01 -2.06597D-01 -1.74284D-03 6.89399D-02 -3.26325D-02 9.05559D-01 -1.44702D+00 + 22 -5.87088D-01 -2.02343D-01 3.89704D-02 -5.31753D-03 -2.70092D-02 -1.43228D-01 -4.05934D-01 -1.48931D-01 -2.06587D-02 6.08599D-03 + 23 -1.54016D-02 1.55941D-02 -1.83476D-02 -1.47938D-02 6.45662D-03 4.83793D-01 -1.53097D+00 -4.72163D-01 -2.97014D-03 1.07817D-02 + 24 -5.86628D-02 -3.34923D-02 -2.79204D-03 2.70292D-03 1.76625D-02 1.72433D-01 -5.46594D-01 -2.76183D-01 -1.32671D-02 1.86537D-02 21 22 23 24 ----- ----- ----- ----- ----- - 21 1.91284D+00 - 22 -1.53947D-02 3.32931D+02 - 23 -8.99551D-03 -4.50798D+01 1.36272D+01 - 24 1.19424D-02 6.82599D+00 1.58689D+00 1.24803D+00 + 21 1.91379D+00 + 22 -1.51817D-02 3.32994D+02 + 23 -9.16195D-03 -4.49421D+01 1.35854D+01 + 24 1.12871D-02 6.82339D+00 1.59080D+00 1.24372D+00 center of mass -------------- - x = 0.07791703 y = 0.51576163 z = 0.01939574 + x = 0.07783074 y = 0.51563857 z = 0.01930868 moments of inertia (a.u.) ------------------ - 292.500981783725 -1.291103512098 -2.427345113147 - -1.291103512098 283.482210670311 0.456647057156 - -2.427345113147 0.456647057156 414.571010268443 + 292.532871615974 -1.280676074934 -2.399724745572 + -1.280676074934 283.444065247368 0.468552033121 + -2.399724745572 0.468552033121 414.441968756580 Rotational Constants -------------------- - A= 0.212496 cm-1 ( 0.305727 K) - B= 0.205720 cm-1 ( 0.295978 K) - C= 0.145193 cm-1 ( 0.208896 K) + A= 0.212521 cm-1 ( 0.305764 K) + B= 0.205699 cm-1 ( 0.295949 K) + C= 0.145239 cm-1 ( 0.208962 K) Temperature = 298.15K frequency scaling parameter = 1.0000 - Zero-Point correction to Energy = 16.715 kcal/mol ( 0.026637 au) - Thermal correction to Energy = 22.540 kcal/mol ( 0.035920 au) - Thermal correction to Enthalpy = 23.132 kcal/mol ( 0.036864 au) + Zero-Point correction to Energy = 16.711 kcal/mol ( 0.026630 au) + Thermal correction to Energy = 22.540 kcal/mol ( 0.035919 au) + Thermal correction to Enthalpy = 23.132 kcal/mol ( 0.036863 au) - Total Entropy = 88.200 cal/mol-K + Total Entropy = 88.275 cal/mol-K - Translational = 36.314 cal/mol-K (mol. weight = 32.0953) - - Rotational = 25.034 cal/mol-K (symmetry # = 1) - - Vibrational = 26.852 cal/mol-K + - Rotational = 25.033 cal/mol-K (symmetry # = 1) + - Vibrational = 26.927 cal/mol-K - Cv (constant volume heat capacity) = 28.997 cal/mol-K + Cv (constant volume heat capacity) = 28.999 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - - Vibrational = 23.038 cal/mol-K + - Vibrational = 23.040 cal/mol-K @@ -20305,117 +17807,117 @@ task dft frequencies P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00 - 1 -0.11853 -0.01231 0.05524 0.17350 -0.09994 0.05188 - 2 0.02470 0.07133 0.01748 -0.03693 -0.16345 -0.14509 - 3 0.03039 0.02162 -0.09964 -0.02685 -0.05104 0.14977 - 4 -0.14008 0.01546 -0.02379 0.10537 -0.04961 0.00985 - 5 0.07178 -0.07166 -0.00137 0.01652 -0.17985 -0.09068 - 6 0.02388 0.10142 0.04265 0.03535 -0.11701 0.16953 - 7 -0.28776 0.16566 -0.11052 -0.10917 0.06085 -0.03330 - 8 0.00908 -0.12866 -0.01620 -0.04933 -0.15047 -0.01848 - 9 0.13866 0.34840 0.04384 0.12614 -0.15012 -0.06955 - 10 -0.16036 0.03450 -0.01769 0.08590 -0.04372 0.01362 - 11 -0.06573 0.06609 0.00851 -0.13358 -0.12342 -0.08596 - 12 0.09297 0.09537 -0.19138 -0.02107 -0.02505 0.01542 - 13 -0.07353 -0.03947 -0.12900 0.12195 -0.02500 -0.04840 - 14 -0.14204 0.01079 -0.00728 -0.21404 -0.08808 -0.00632 - 15 0.07230 -0.00478 -0.27608 -0.07739 0.02118 0.05478 - 16 -0.20523 0.08089 -0.05254 0.01599 -0.00578 -0.00407 - 17 -0.00122 -0.04174 -0.00310 -0.06223 -0.14858 -0.06291 - 18 0.09328 0.19489 -0.04136 0.05015 -0.09664 0.02130 - 19 -0.04491 -0.06633 -0.13763 0.14941 -0.03329 -0.05373 - 20 0.05198 -0.18359 -0.02121 -0.00224 -0.16771 -0.01295 - 21 -0.02519 0.00377 0.05415 0.00223 -0.10858 0.27224 - 22 -0.29350 0.17105 -0.10882 -0.11470 0.06253 -0.03225 - 23 -0.02975 -0.08979 -0.01342 -0.09172 -0.13453 -0.01713 - 24 0.15818 0.34672 -0.02222 0.11022 -0.12417 -0.11308 + 1 -0.11843 -0.01216 0.05534 0.17360 -0.09995 0.05191 + 2 0.02475 0.07115 0.01729 -0.03688 -0.16349 -0.14522 + 3 0.03041 0.02169 -0.09944 -0.02693 -0.05106 0.14985 + 4 -0.13997 0.01553 -0.02379 0.10548 -0.04964 0.00991 + 5 0.07188 -0.07180 -0.00149 0.01668 -0.17978 -0.09064 + 6 0.02388 0.10147 0.04290 0.03517 -0.11708 0.16945 + 7 -0.28784 0.16560 -0.11064 -0.10918 0.06066 -0.03336 + 8 0.00910 -0.12879 -0.01626 -0.04916 -0.15040 -0.01842 + 9 0.13877 0.34839 0.04381 0.12575 -0.15022 -0.06976 + 10 -0.16029 0.03458 -0.01770 0.08598 -0.04377 0.01364 + 11 -0.06576 0.06583 0.00835 -0.13351 -0.12351 -0.08612 + 12 0.09301 0.09537 -0.19131 -0.02120 -0.02507 0.01561 + 13 -0.07340 -0.03938 -0.12913 0.12206 -0.02491 -0.04818 + 14 -0.14216 0.01048 -0.00738 -0.21394 -0.08820 -0.00643 + 15 0.07233 -0.00475 -0.27597 -0.07742 0.02120 0.05511 + 16 -0.20520 0.08090 -0.05260 0.01605 -0.00588 -0.00407 + 17 -0.00118 -0.04194 -0.00321 -0.06208 -0.14857 -0.06293 + 18 0.09332 0.19490 -0.04126 0.04991 -0.09671 0.02130 + 19 -0.04473 -0.06624 -0.13772 0.14958 -0.03320 -0.05344 + 20 0.05202 -0.18369 -0.02125 -0.00205 -0.16758 -0.01281 + 21 -0.02519 0.00386 0.05442 0.00211 -0.10861 0.27213 + 22 -0.29357 0.17097 -0.10895 -0.11469 0.06233 -0.03231 + 23 -0.02977 -0.08995 -0.01349 -0.09157 -0.13451 -0.01713 + 24 0.15829 0.34666 -0.02231 0.10983 -0.12424 -0.11319 7 8 9 10 11 12 - P.Frequency 72.44 76.45 84.68 93.73 161.44 223.75 + P.Frequency 72.43 75.77 83.33 92.53 161.39 223.74 - 1 -0.00864 0.01459 0.00391 0.00873 0.00421 0.12314 - 2 -0.06015 0.09768 0.01519 -0.00360 0.00436 -0.01656 - 3 0.01676 -0.06896 -0.14338 -0.01200 -0.14428 0.00210 - 4 -0.03753 -0.03178 -0.00509 0.01049 0.00624 -0.04741 - 5 0.04732 0.03477 -0.05036 -0.01548 -0.05652 0.03822 - 6 -0.03697 0.03941 -0.08646 -0.00172 -0.10207 0.15137 - 7 0.43602 0.33004 -0.11056 -0.04850 -0.02200 0.01006 - 8 -0.27385 0.06223 -0.14222 0.23453 -0.12989 -0.05708 - 9 0.17922 -0.43420 0.31954 -0.60814 -0.11837 -0.01425 - 10 -0.05505 -0.03000 0.01195 0.01532 -0.01540 -0.05001 - 11 -0.04903 -0.02902 -0.03583 0.00484 -0.05305 -0.02512 - 12 -0.04800 0.03167 -0.08187 -0.01602 -0.10171 -0.15351 - 13 -0.05139 0.08102 0.18623 0.01788 -0.05893 0.08581 - 14 -0.02814 -0.13601 0.02314 0.02368 0.13520 0.14306 - 15 -0.02587 0.01514 0.10264 0.00130 0.02276 0.02817 - 16 -0.09587 -0.06664 0.01505 0.02086 -0.02876 -0.24508 - 17 0.01057 0.00119 -0.03119 -0.00311 -0.19810 0.03352 - 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18 -0.00011 0.13307 -0.04954 0.09250 0.00115 -0.00196 - 19 -0.13477 -0.11785 -0.03797 0.01183 -0.00135 0.00395 - 20 0.04552 0.09910 0.01954 -0.00864 0.00122 -0.02493 - 21 -0.13650 -0.12231 -0.04041 0.01255 -0.00011 0.05226 - 22 0.00005 0.01069 -0.06381 -0.05135 -0.04303 -0.00773 - 23 -0.01041 0.07251 -0.46030 -0.39603 0.66205 0.01033 - 24 -0.00454 0.01307 -0.16609 -0.14610 0.22322 0.00154 + 1 0.23360 -0.02468 0.01624 -0.01454 0.00277 0.02135 + 2 -0.02987 -0.17410 0.15947 -0.11649 0.00026 -0.00293 + 3 0.00559 0.11370 0.17484 -0.10327 -0.00003 0.00046 + 4 0.11124 -0.02523 0.04087 -0.05197 -0.01608 0.17897 + 5 0.11346 0.05211 0.05171 0.06106 -0.00308 -0.20583 + 6 -0.08748 -0.03944 0.01245 0.09569 0.00656 -0.60629 + 7 0.00150 0.01007 -0.06578 -0.05369 0.21147 -0.01022 + 8 0.00088 0.07027 -0.45966 -0.39332 0.62865 -0.00820 + 9 0.00040 0.01599 -0.16544 -0.14194 0.22716 -0.00178 + 10 0.07236 0.04059 -0.02723 0.06186 -0.01455 0.20348 + 11 -0.13764 0.04132 0.06335 0.04551 0.01022 0.15290 + 12 0.09283 -0.03747 0.01015 0.09790 -0.00317 0.61414 + 13 -0.14702 0.14445 0.04527 -0.01375 0.00147 0.01262 + 14 -0.00793 0.06301 0.00997 -0.00448 0.00064 0.02275 + 15 0.13080 -0.11634 -0.04038 0.01165 0.00003 -0.05196 + 16 0.02060 -0.00599 -0.00792 0.02962 -0.03750 -0.09022 + 17 -0.00231 -0.02187 -0.07307 0.22787 0.00407 0.01241 + 18 -0.00082 0.13300 -0.05003 0.09246 -0.00114 -0.00186 + 19 -0.13377 -0.11884 -0.03696 0.01231 0.00107 0.00390 + 20 0.04509 0.09934 0.01927 -0.00878 -0.00120 -0.02493 + 21 -0.13578 -0.12337 -0.04005 0.01274 0.00008 0.05226 + 22 -0.00006 0.00982 -0.06355 -0.05114 0.04329 -0.00774 + 23 -0.01130 0.07036 -0.46043 -0.39628 -0.66209 0.01032 + 24 -0.00436 0.01228 -0.16613 -0.14622 -0.22323 0.00159 19 20 21 22 23 24 - P.Frequency 682.18 746.64 814.03 896.50 1073.24 4232.83 + P.Frequency 682.30 746.63 814.02 896.48 1073.17 4232.97 - 1 -0.00187 -0.09988 0.00673 -0.02742 -0.00112 -0.00000 - 2 -0.02230 0.01373 0.05201 0.00372 -0.00607 -0.00002 - 3 -0.06445 -0.00205 0.02146 -0.00058 0.01383 0.00002 - 4 -0.11741 0.51496 -0.51768 0.38615 -0.45553 0.00035 - 5 0.23694 0.42903 -0.44168 -0.48268 0.44483 -0.00099 - 6 0.59690 0.02546 0.09012 0.26996 -0.26324 -0.00028 - 7 0.00129 0.00875 0.00090 -0.00546 -0.00097 -0.69743 - 8 0.01629 0.00762 0.00249 -0.00542 -0.00044 0.09760 - 9 0.00606 0.00452 0.00218 -0.00283 -0.00073 -0.01322 - 10 0.15267 0.38137 0.37737 0.50970 0.56959 -0.00061 - 11 0.19924 -0.55233 -0.56248 0.36100 0.30521 -0.00090 - 12 0.60026 -0.00743 0.10757 -0.25185 -0.24280 -0.00029 - 13 0.01131 0.00129 0.00661 -0.02535 -0.01869 0.00003 - 14 0.02371 0.02912 0.02945 -0.03880 -0.03126 0.00000 - 15 -0.02255 -0.01772 -0.02420 0.03883 0.02954 -0.00002 - 16 -0.01155 -0.02507 0.00424 -0.06205 -0.00488 -0.00003 - 17 -0.09537 0.00349 0.03209 0.00856 -0.03532 -0.00018 - 18 -0.06393 -0.00048 -0.00186 -0.00130 -0.00049 -0.00007 - 19 -0.00356 -0.00729 0.00245 -0.01249 0.00837 -0.00002 - 20 0.02588 -0.02831 0.03024 0.04410 -0.03494 0.00001 - 21 -0.02297 0.01763 -0.02443 -0.03952 0.03001 -0.00002 - 22 0.00293 0.00649 -0.00000 -0.00413 0.00052 0.69786 - 23 0.02144 -0.00988 0.00064 0.00475 -0.00057 -0.09443 - 24 0.00729 -0.00434 0.00226 0.00264 -0.00069 0.01438 + 1 -0.00178 -0.09986 0.00668 -0.02747 -0.00113 -0.00000 + 2 -0.02235 0.01377 0.05198 0.00376 -0.00605 -0.00002 + 3 -0.06449 -0.00201 0.02144 -0.00055 0.01385 0.00002 + 4 -0.11688 0.51532 -0.51794 0.38554 -0.45555 0.00035 + 5 0.23712 0.42913 -0.44077 -0.48284 0.44500 -0.00099 + 6 0.59564 0.02529 0.09065 0.27008 -0.26348 -0.00028 + 7 0.00124 0.00876 0.00091 -0.00545 -0.00094 -0.69747 + 8 0.01647 0.00779 0.00247 -0.00546 -0.00047 0.09730 + 9 0.00605 0.00462 0.00219 -0.00283 -0.00074 -0.01321 + 10 0.15286 0.38090 0.37695 0.51038 0.56956 -0.00061 + 11 0.19983 -0.55225 -0.56307 0.36047 0.30476 -0.00090 + 12 0.60119 -0.00734 0.10797 -0.25176 -0.24278 -0.00029 + 13 0.01164 0.00130 0.00667 -0.02533 -0.01874 0.00003 + 14 0.02369 0.02915 0.02950 -0.03875 -0.03122 0.00000 + 15 -0.02257 -0.01774 -0.02427 0.03879 0.02952 -0.00002 + 16 -0.01169 -0.02507 0.00433 -0.06208 -0.00488 -0.00003 + 17 -0.09540 0.00338 0.03206 0.00855 -0.03533 -0.00018 + 18 -0.06389 -0.00052 -0.00189 -0.00131 -0.00048 -0.00007 + 19 -0.00392 -0.00730 0.00244 -0.01244 0.00843 -0.00002 + 20 0.02585 -0.02832 0.03023 0.04411 -0.03496 0.00001 + 21 -0.02289 0.01765 -0.02445 -0.03953 0.03004 -0.00002 + 22 0.00285 0.00650 0.00000 -0.00413 0.00055 0.69790 + 23 0.02146 -0.00981 0.00061 0.00475 -0.00056 -0.09413 + 24 0.00732 -0.00427 0.00225 0.00264 -0.00070 0.01438 @@ -20423,30 +17925,30 @@ task dft frequencies Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 -0.000 || -0.614 -0.086 0.253 - 2 -0.000 || 0.027 -0.246 0.385 - 3 -0.000 || 0.386 0.031 0.386 - 4 -0.000 || 0.417 -0.388 -0.002 + 1 -0.000 || -0.613 -0.086 0.253 + 2 -0.000 || 0.028 -0.247 0.384 + 3 -0.000 || 0.386 0.032 0.385 + 4 -0.000 || 0.418 -0.388 -0.002 5 -0.000 || 0.145 0.687 0.322 - 6 0.000 || -0.102 -0.224 0.491 - 7 72.441 || -0.072 0.032 0.010 - 8 76.446 || -0.037 -0.166 -0.178 - 9 84.677 || -0.047 -0.335 -0.447 - 10 93.729 || 0.032 0.005 -0.013 - 11 161.442 || -0.081 -0.525 -0.498 - 12 223.750 || 0.236 -0.038 -0.000 - 13 280.790 || -1.222 0.169 -0.021 - 14 287.374 || -0.025 -0.154 0.609 - 15 332.642 || 0.085 0.272 -0.303 - 16 448.988 || -0.088 -0.940 0.030 - 17 565.591 || -0.427 0.004 -0.055 - 18 624.756 || -1.092 0.150 -0.023 - 19 682.183 || 0.088 0.480 -0.955 - 20 746.637 || -2.851 0.394 -0.056 - 21 814.025 || 0.431 2.887 -1.680 - 22 896.497 || -0.350 0.044 -0.004 - 23 1073.237 || -0.328 -2.199 1.435 - 24 4232.831 || -0.115 -0.868 -0.090 + 6 0.000 || -0.101 -0.224 0.491 + 7 72.428 || -0.069 0.041 0.023 + 8 75.772 || -0.046 -0.202 -0.233 + 9 83.334 || -0.043 -0.315 -0.431 + 10 92.531 || 0.033 0.003 -0.018 + 11 161.387 || -0.080 -0.526 -0.496 + 12 223.738 || 0.237 -0.038 -0.001 + 13 280.740 || -1.220 0.171 -0.024 + 14 287.451 || -0.033 -0.153 0.606 + 15 332.592 || 0.085 0.270 -0.300 + 16 449.133 || -0.088 -0.940 0.030 + 17 565.363 || -0.427 0.004 -0.055 + 18 624.898 || -1.093 0.151 -0.022 + 19 682.304 || 0.086 0.478 -0.954 + 20 746.632 || -2.850 0.393 -0.056 + 21 814.017 || 0.431 2.886 -1.683 + 22 896.480 || -0.355 0.046 -0.005 + 23 1073.166 || -0.328 -2.197 1.436 + 24 4232.973 || -0.115 -0.868 -0.090 ---------------------------------------------------------------------------- @@ -20457,37 +17959,37 @@ task dft frequencies Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 -0.000 || 0.019404 0.448 18.916 2.967 - 2 -0.000 || 0.009078 0.209 8.850 1.388 - 3 -0.000 || 0.012943 0.299 12.617 1.979 - 4 -0.000 || 0.014075 0.325 13.721 2.152 - 5 -0.000 || 0.025842 0.596 25.192 3.951 - 6 0.000 || 0.013089 0.302 12.759 2.001 - 7 72.441 || 0.000274 0.006 0.267 0.042 - 8 76.446 || 0.002630 0.061 2.564 0.402 - 9 84.677 || 0.013647 0.315 13.304 2.086 - 10 93.729 || 0.000053 0.001 0.051 0.008 - 11 161.442 || 0.022989 0.530 22.411 3.515 - 12 223.750 || 0.002484 0.057 2.422 0.380 - 13 280.790 || 0.066014 1.523 64.354 10.093 - 14 287.374 || 0.017120 0.395 16.690 2.618 - 15 332.642 || 0.007478 0.173 7.290 1.143 - 16 448.988 || 0.038686 0.893 37.713 5.915 - 17 565.591 || 0.008026 0.185 7.825 1.227 - 18 624.756 || 0.052725 1.216 51.399 8.061 - 19 682.183 || 0.049813 1.149 48.560 7.616 - 20 746.637 || 0.359183 8.287 350.149 54.916 - 21 814.025 || 0.491683 11.344 479.317 75.174 - 22 896.497 || 0.005406 0.125 5.270 0.826 - 23 1073.237 || 0.303536 7.003 295.902 46.408 - 24 4232.831 || 0.033573 0.775 32.729 5.133 + 1 -0.000 || 0.019403 0.448 18.915 2.967 + 2 -0.000 || 0.009077 0.209 8.849 1.388 + 3 -0.000 || 0.012937 0.298 12.611 1.978 + 4 -0.000 || 0.014079 0.325 13.725 2.153 + 5 -0.000 || 0.025843 0.596 25.193 3.952 + 6 0.000 || 0.013095 0.302 12.766 2.003 + 7 72.428 || 0.000304 0.007 0.297 0.047 + 8 75.772 || 0.004219 0.097 4.113 0.645 + 9 83.334 || 0.012419 0.287 12.106 1.899 + 10 92.531 || 0.000061 0.001 0.059 0.009 + 11 161.387 || 0.022951 0.529 22.373 3.510 + 12 223.738 || 0.002490 0.057 2.428 0.381 + 13 280.740 || 0.065774 1.517 64.120 10.059 + 14 287.451 || 0.016989 0.392 16.562 2.598 + 15 332.592 || 0.007372 0.170 7.187 1.127 + 16 449.133 || 0.038671 0.892 37.698 5.914 + 17 565.363 || 0.008037 0.185 7.835 1.229 + 18 624.898 || 0.052781 1.218 51.453 8.072 + 19 682.304 || 0.049648 1.145 48.399 7.593 + 20 746.632 || 0.358915 8.280 349.888 54.888 + 21 814.017 || 0.491827 11.347 479.457 75.214 + 22 896.480 || 0.005552 0.128 5.413 0.849 + 23 1073.166 || 0.303339 6.998 295.710 46.389 + 24 4232.973 || 0.033586 0.775 32.741 5.136 ---------------------------------------------------------------------------- vib:animation F - Task times cpu: 334.8s wall: 334.8s + Task times cpu: 178.9s wall: 178.9s NWChem Input Module @@ -20509,9 +18011,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 28 70 current total bytes 0 0 - maximum total bytes 2654888 42965080 - maximum total K-bytes 2655 42966 - maximum total M-bytes 3 43 + maximum total bytes 3244728 42965064 + maximum total K-bytes 3245 42966 + maximum total M-bytes 4 43 CITATION @@ -20568,4 +18070,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 812.9s wall: 812.9s + Total times cpu: 407.8s wall: 407.8s